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Sample records for hydrogen adsorption capacity

  1. Enhancing the interaction strength and capacities of hydrogen storage via surface adsorption

    Science.gov (United States)

    Brown, Craig

    2008-03-01

    Storing Hydrogen molecules in porous media based on a physisorption mechanism is one possible approach to reach the US Department of Energy targets for on-board hydrogen storage. Although the storage capacities of metal-organic frameworks (MOFs) have progressed significantly over recent years, some technological obstacles pose challenges for their future improvement. These include the generally low H2 adsorption enthalpy limiting room temperature applications and the lack of understanding of surface packing density hindering the efficient improvement of H2 adsorption uptake. To improve the H2 affinity in MOFs, our previous work has shown that the coordinatively unsaturated metal centers (CUMCs) can greatly enhance the H2 binding strength. Our current study of MOF-74 will be presented, showing that its open Zn^2+ ions bind H2 strongly and are identified as being responsible for the large initial H2 adsorption enthalpy of 8.4 kJ/mol. In all, there are four H2 adsorption sites in MOF-74 identified by neutron powder diffraction. These four hydrogen adsorption sites are closely packed in MOF-74 and form a one dimensional nanoscale tube structure. We also demonstrate an interesting correlation that MOFs with CUMCs generally show larger surface packing densities than that of other MOFs without CUMCs. The implications of this will be addressed.

  2. Assessing The Hydrogen Adsorption Capacity Of Single-Wall Carbon Nanotube / Metal Composites

    Science.gov (United States)

    Heben, Michael J.; Dillon, Anne C.; Gilbert, Katherine E. H.; Parilla, Philip A.; Gennett, Thomas; Alleman, Jeffrey L.; Hornyak, G. Louis; Jones, Kim M.

    2003-07-01

    Carefully controlled and calibrated experiments indicate a maximum capacity for adsorption of hydrogen on SWNTs is ˜8 wt% under room temperature and pressure conditions. Samples displaying this maximum value were prepared by sonicating purified SWNTs in a dilute nitric acid solution with a high-energy probe. The process cuts the SWNT into shorter segments and introduces a Ti-6Al-4V alloy due to the disintegration of the ultrasonic probe. The Ti-6Al-4V alloy is a well-known metal hydride and its contribution to the measured hydrogen uptake was accounted for in order to assess the amount of hydrogen stored on the SWNT fraction. The principal purpose of this paper is to present key details associated with the measurement procedures in order to illustrate the degree of rigor with which the findings were obtained.

  3. KINETIC, ISOTHERM AND EQUILIBRIUM STUDY OF ADSORPTION CAPACITY OF HYDROGEN SULFIDE-WASTEWATER SYSTEM USING MODIFIED EGGSHELLS

    Directory of Open Access Journals (Sweden)

    O A Habeeb

    2017-05-01

    Full Text Available The studies of adsorption equilibrium isotherm and kinetics of hydrogen sulfide-water systems on calcite-based adsorbents prepared from eggshell are undertaken. The effects of operating variables such as contact time and initial concentration on the adsorption capacity of hydrogen sulfide are investigated. The modified eggshells are characterized by using different analytical approaches such as Scanning Electron Microscopy (SEM and Fourier Transform Infrared (FTIR. The batch mode adsorption process is performed at optimum removal conditions: dosage of 1 g/L, pH level of pH 6, agitation speed of 150 rpm and contact time of 14h for adsorbing hydrogen sulfide with an initial concentration of 100-500 mg/L. In the current study, the Langmuir, Freundlich, Temkin, and Dubinin models are used to predict the adsorption isotherms. Our equilibrium data for hydrogen sulfide adsorption agrees well with those of the Langmuir equation. The maximum monolayer adsorption capacity is 150.07 mg/g. Moreover, the kinetics of H2S adsorption by using the modified calcite of eggshell follows a pseudo-second-order model. From the current work, we have found that the calcite eggshell is a suitable adsorbent for H2S embeded inside the waste water. Most importantly, chicken eggshell is a waste and vastly available; hence, it could serve as a practical mean for H2S adsorption.

  4. Expanded porous MOF-505 analogue exhibiting large hydrogen storage capacity and selective carbon dioxide adsorption.

    Science.gov (United States)

    Zheng, Baishu; Yun, Ruirui; Bai, Junfeng; Lu, Zhiyong; Du, Liting; Li, Yizhi

    2013-03-18

    An expanded 4,4-paddlewheel-connected porous MOF-505-type metal-organic framework (MOF), [Cu2(PDEB)(H2O)2]·xS (NJU-Bai12; NJU-Bai represents the Nanjing University Bai group and S represents noncoordinated solvent molecules) has been designed from a nanosized rectangular diisophthalate linker containing alkyne groups 5,5'-(1,4-phenylenedi-2,1-ethynediyl)bis(1,3-benzenecarboxylic acid). This MOF material possesses permanent microporosity with the highest Brunauer-Emmett-Teller surface area of 3038 m(2)·g(-1) and the largest unsaturated total hydrogen storage capacity of 62.7 mg·g(-1) at 77 K and 20 bar among reported MOF-505 analogues. Additionally, NJU-Bai12 also exhibits excellent carbon dioxide (CO2) uptake capacity (23.83 and 19.85 mmol·g(-1) at 20 bar for 273 and 298 K, respectively) and selective gas adsorption properties with CO2/CH4 selectivity of 5.0 and CO2/N2 selectivity of 24.6 at room temperature.

  5. The influence of metal- and N-species addition in mesoporous carbons on the hydrogen adsorption capacity

    Energy Technology Data Exchange (ETDEWEB)

    Cai, J. [Université Lyon 1, CNRS UMR5256, Institut de Recherches sur la Catalyse et l' Environnement de Lyon, 2 Av. Einstein, 69626 Villeurbanne (France); Bennici, S., E-mail: simona.bennici@ircelyon.univ-lyon1.fr [Université Lyon 1, CNRS UMR5256, Institut de Recherches sur la Catalyse et l' Environnement de Lyon, 2 Av. Einstein, 69626 Villeurbanne (France); Shen, J. [Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093 (China); Auroux, A. [Université Lyon 1, CNRS UMR5256, Institut de Recherches sur la Catalyse et l' Environnement de Lyon, 2 Av. Einstein, 69626 Villeurbanne (France)

    2015-07-01

    Mesoporous carbon (MC) and two types of N-containing mesoporous carbons (N-MC and C{sub 3}N{sub 4}-MC) were prepared from cost-effective materials and used for hydrogen storage both at 77 K and room temperature (RT). The mesoporous structure was confirmed by N{sub 2} adsorption isotherm at 77 K, and the characterization of the bulk and surface properties performed by ICP analysis, TEM, XRD, and XPS. The maximum hydrogen uptakes were found on N-MC (1.1 wt% of hydrogen) at 100 bar and RT and on MC (3.07 wt% of hydrogen) at 40 bar and 77 K. Pt, Pd, and Ru noble-metal were also added to the three carbon based supports in order to verify the existence of any spillover effect due to the metals presence and evaluate the influence on hydrogen storage capacity. - Highlights: • Biomass derived mesoporous carbons were modified by N and noble metal addition. • N atoms enhance the H{sub 2} adsorption capacity of mesoporous carbon at room temperature. • Ru/N-MC reaches the maximum theoretical limit of H{sub 2} storage for carbon materials.

  6. Adsorptive capacity and evolution of the pore structure of alumina on reaction with gaseous hydrogen fluoride.

    Science.gov (United States)

    McIntosh, Grant J; Agbenyegah, Gordon E K; Hyland, Margaret M; Metson, James B

    2015-05-19

    Brunauer-Emmet-Teller (BET) specific surface areas are generally used to gauge the propensity of uptake on adsorbents, with less attention paid to kinetic considerations. We explore the importance of such parameters by modeling the pore size distributions of smelter grade aluminas following HF adsorption, an industrially important process in gas cleaning at aluminum smelters. The pore size distributions of industrially fluorinated aluminas, and those contacted with HF in controlled laboratory trials, are reconstructed from the pore structure of the untreated materials when filtered through different models of adsorption. These studies demonstrate the presence of three distinct families of pores: those with uninhibited HF uptake, kinetically limited porosity, and pores that are surface blocked after negligible scrubbing. The surface areas of the inaccessible and blocked pores will overinflate estimates of the adsorption capacity of the adsorbate. We also demonstrate, contrary to conventional understanding, that porosity changes are attributed not to monolayer uptake but more reasonably to pore length attenuation. The model assumes nothing specific regarding the Al2O3-HF system and is therefore likely general to adsorbate/adsorbent phenomena.

  7. Hydrogen adsorption on rhodium

    Energy Technology Data Exchange (ETDEWEB)

    Belyaeva, M.E.; Michri, A.A.; Kalish, T.V.; Pshenichnikov, A.G.; Kazarinov, V.E.

    1987-09-01

    Measurements of thermal desorption and electron work function were used to investigate the mechanism of hydrogen adsorption from the gas phase on rhodium single-crystal faces and on a polycrystalline rhodium sample at room temperatures over the pressure range from 1.3-10/sup -3/ to 1.3 x 10/sup -5/ Pa. It was found that dipoles oriented with their negative ends toward the gas phase (dipoles of type I) form more rapidly than dipoles having the opposite orientation (dipoles of type II). For formation of the latter, a mechanism is proposed according to which the rate-determining step of the overall process is the transition of reversibly adsorbed hydrogen to dipoles of type II (the spillover), which occurs at surface defects. It was shown that the kinetics of this process with respect to the individual defect obeys an equation which is zeroth order in theta/sub H/ and pressure.

  8. Carbon nanotubes for energy storage using their hydrogen adsorption capacity: state of the art and perspectives; Nanotubos de carbono para estocagem de energia por adsorcao de hidrogenio: estado da arte e perspectivas

    Energy Technology Data Exchange (ETDEWEB)

    Maestro, Luis Fernando; Luengo, Carlos Alberto [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Inst. de Fisica. Grupo de Combustiveis Alternativos], e-mail: lmaestro@ifi.unicamp.br

    2004-07-01

    It is presented an updated scope of the research in carbon nanotubes synthesis, their purification and a discussion of recent results in energy storage using their hydrogen adsorption capacity. The GCA activities in this area are also discussed. (author)

  9. Hydrogen isotope adsorption on nano-carbons

    Energy Technology Data Exchange (ETDEWEB)

    Hideki, Tanaka; Daisuke, Noguchi [Chiba Univ., Diversity and Fractal Science, Graduate School of Science and Technology, (Japan); Hirofumi, Kanoh; Katsumi, Kaneko [Chiba Univ., Dept. of Chemistry, Faculty of Science (Japan)

    2005-07-01

    Hydrogen adsorption on carbonaceous materials has received considerable attention in recent decades, because physisorption of hydrogen was considered to be the most promising hydrogen storage technology to achieve the US Department of Energy (DOE) target for fuel cell powered vehicles. Many simulation studies of hydrogen adsorption on single-wall carbon nano-tubes (SWNTs) and graphitic slit pores have been performed by assuming that hydrogen can be modeled as a classical fluid above 77 K, to predict their hydrogen storage capacities; however, Wang et al. recently developed path integral grand canonical Monte Carlo (PI-GCMC) technique to explore statistical properties of quantum fluids [1] and then they applied the PI-GCMC simulation to a study of hydrogen adsorption on SWNTs including quantum effects [2]. Surprisingly, they showed that quantum effects are very important even at 298 K for adsorption in interstices of SWNT bundles: the interstitial adsorption of hydrogen from the quantum simulations is quite smaller than that from classical simulations. Recently, we also showed that quantum effects on adsorption of hydrogen isotopes on single-wall carbon nano-horn (SWNH) are significant at 77 K by comparing experiment and simulations [3]. We have thus measured adsorption isotherms of H{sub 2} and D{sub 2} on nano-carbons [activated carbon fibers (ACFs) and single-wall carbon nano-tubes (SWNTs)] to evaluate quantum effects on adsorption at low temperatures, and found that, for example, adsorption of H{sub 2} on ACFs are about 10% larger than D{sub 2} at 77 K and 0.1 MPa. We have also performed grand canonical Monte Carlo (GCMC) simulations for hydrogen isotope adsorption on graphitic slit pore, SWNT and SWNT bundle models. Quantum effects were incorporated in the simulations through the Feynman-Hibbs (FH) effective potential based on the classical Lennard-Jones (LJ) potential. Fig. 1 shows simulated hydrogen isotope adsorption isotherms on the (10,10) nano-tube bundle

  10. Hydrogen isotope adsorption on nano-carbons

    Energy Technology Data Exchange (ETDEWEB)

    Hideki Tanaka; Daisuke Noguchi [Diversity and Fractal Science, Graduate School of Science and Technology, Chiba University 1-33 Yayoi, Inage, Chiba 263-8522, (Japan); Hirofumi Kanoh; Katsumi Kaneko [Department of Chemistry, Faculty of Science, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, (Japan)

    2005-07-01

    Hydrogen adsorption on carbonaceous materials has received considerable attention in recent decades, because physi-sorption of hydrogen was considered to be the most promising hydrogen storage technology to achieve the US Department of Energy (DOE) target for fuel cell powered vehicles. Many simulation studies of hydrogen adsorption on single-wall carbon nano-tubes (SWNTs) and graphitic slit pores have been performed by assuming that hydrogen can be modeled as a classical fluid above 77 K, to predict their hydrogen storage capacities; however, Wang et al. recently developed path integral grand canonical Monte Carlo (PI-GCMC) technique to explore statistical properties of quantum fluids and then they applied the PI-GCMC simulation to a study of hydrogen adsorption on SWNTs including quantum effects. Surprisingly, they showed that quantum effects are very important even at 298 K for adsorption in interstices of SWNT bundles: the interstitial adsorption of hydrogen from the quantum simulations is quite smaller than that from classical simulations. Recently, we also showed that quantum effects on adsorption of hydrogen isotopes on single-wall carbon nano-horn (SWNH) are significant at 77 K by comparing experiment and simulations. We have thus measured adsorption isotherms of H{sub 2} and D{sub 2} on nano-carbons [activated carbon fibers (ACFs) and single-wall carbon nano-tubes (SWNTs)] to evaluate quantum effects on adsorption at low temperatures, and found that, for example, adsorption of H{sub 2} on ACFs are about 10% larger than D{sub 2} at 77 K and 0.1 MPa. We have also performed grand canonical Monte Carlo (GCMC) simulations for hydrogen isotope adsorption on graphitic slit pore, SWNT and SWNT bundle models. Quantum effects were incorporated in the simulations through the Feynman-Hibbs (FH) effective potential based on the classical Lennard-Jones (LJ) potential. Fig. 1 shows simulated hydrogen isotope adsorption isotherms on the (10,10) nano-tube bundle at 77 K

  11. CRYOGENIC ADSORPTION OF HYDROGEN ISOTOPES OVER NANO-STRUCTURED MATERIALS

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, S.; Heung, L.

    2010-10-07

    Porous materials such as zeolites, activated carbon, silica gels, alumina and a number of industrial catalysts are compared and ranked for hydrogen and deuterium adsorption at liquid nitrogen temperature. All samples show higher D{sub 2} adsorption than that of H{sub 2}, in which a HY sample has the greatest isotopic effect while 13X has the highest hydrogen uptake capacity. Material's moisture content has significant impact to its hydrogen uptake. A material without adequate drying could result in complete loss of its adsorption capacity. Even though some materials present higher H{sub 2} adsorption capacity at full pressure, their adsorption at low vapor pressure may not be as good as others. Adsorption capacity in a dynamic system is much less than in a static system. A sharp desorption is also expected in case of temperature upset.

  12. Facile synthesis of hydroxy-modified MOF-5 for improving the adsorption capacity of hydrogen by lithium doping.

    Science.gov (United States)

    Kubo, Masaru; Hagi, Hayato; Shimojima, Atsushi; Okubo, Tatsuya

    2013-11-01

    A facile synthesis of partially hydroxy-modified MOF-5 and its improved H2-adsorption capacity by lithium doping are reported. The reaction of Zn(NO3)2·6H2O with a mixture of terephthalic acid (H2BDC) and 2-hydroxyterephthalic acid (H2BDC-OH) in DMF gave hydroxy-modified MOF-5 (MOF-5-OH-x), in which the molar fraction (x) of BDC-OH(2-) was up to 0.54 of the whole ligand. The MOF-5-OH-x frameworks had high BET surface areas (about 3300 m(2) g(-1)), which were comparable to that of MOF-5. We suggest that the MOF-5-OH-x frameworks are formed by the secondary growth of BDC(2-)-rich MOF-5 seed crystals, which are nucleated during the early stage of the reaction. Subsequent Li doping into MOF-5-OH-x results in increased H2 uptake at 77 K and 0.1 MPa from 1.23 to 1.39 wt.% and an increased isosteric heat of H2 adsorption from 5.1-4.2 kJ mol(-1) to 5.5-4.4 kJ mol(-1). Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Hydrogen adsorption on N-decorated single wall carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Rangel, Eduardo [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Apartado Postal 20-364, Codigo Postal 01000, Mexico D.F. (Mexico); Ruiz-Chavarria, Gregorio [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Apartado Postal 20-364, Codigo Postal 01000, Mexico D.F. (Mexico); Departamento de Fisica, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico Ciudad Universitaria, Codigo Postal 04510, Mexico D.F. (Mexico); Magana, L.F., E-mail: fernando@fisica.unam.m [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, Apartado Postal 20-364, Codigo Postal 01000, Mexico D.F. (Mexico); Arellano, J.S. [Departamento de Ciencias Basicas, Universidad Autonoma Metropolitana, Unidad Azcapotzalco. Avenida San Pablo No. 180, Col. Reynosa Tamaulipas Codigo Postal 02200, Mexico D.F. (Mexico)

    2009-07-06

    Using density functional theory and molecular dynamics we found that N-decorated single walled (8,0) carbon nanotubes are potential high capacity hydrogen storage media. This system could store up to 6.0 wt% hydrogen at 300 K and ambient pressure, with average adsorption energy of -80 meV/(H{sub 2}). Nitrogen coverage was C{sub 8}N.

  14. Polyamine-Cladded 18-Ring-Channel Gallium Phosphites with High-Capacity Hydrogen Adsorption and Carbon Dioxide Capture.

    Science.gov (United States)

    Sie, Ming-Jhe; Lin, Chia-Her; Wang, Sue-Lein

    2016-06-01

    In this study, we synthesized a unique inorganic framework bearing the largest 18-membered-ring channels in gallium phosphites, denoted as NTHU-15, which displayed genuine porosity even though large organic templates were present. The idea of using the "template-cladded" strategy succeeded in releasing channel space of up to ∼24% of the unit-cell volume as highly positive-charged organic templates were manipulated to cling to the anionic inorganic walls. NTHU-15 showed both high H2 uptake of 3.8 mmol/g at 77 K and effective CO2 adsorption of ∼2.4 mmol/g at 298 K, which surpassed those of all other known extra-large-channel inorganic framework structures. NTHU-15 has been successful at overcoming the long-standing problem of organic-templated extra-large-channel structures as opposed to a "true open" framework. Moreover, it realized practical gas sorption functionality in innovated metal phosphites. In view of its high stability in hot water and high selectivity for CO2 adsorption, NTHU-15 may be the first novel inorganic framework material to be applied to the field of flue gas cleaning.

  15. High capacity oil adsorption by graphene capsules.

    Science.gov (United States)

    Ning, Guoqing; Ma, Xinlong; Wang, Mengyao; Li, Yongfeng

    2017-08-31

    We report on a chemical vapor deposition synthesis of graphene capsules (GCs) in sizes of tens to thousands of nanometers and their oil adsorption performance. MgO particles with different particle sizes are used as templates to produce GCs with different sizes. At a larger GC size and higher pore volume, a higher oil capacity is obtained. The highest oil adsorption capacity achieved by the GCs is 156 gdiesel gGC(-1), which is much higher than that obtained by expanded graphite. The adsorption capacity proportionally increases as the viscosity of the fluid increases. Both the capsule structure and the viscosity of oil are relative to the adsorption capacity, showing that capillary adsorption with a limited entrance might have contributed to the high capacity oil adsorption by GCs.

  16. Dynamic adsorption of ammonia: apparatus, testing conditions, and adsorption capacities

    Science.gov (United States)

    Amid, Hooman; Mazé, Benoît; Flickinger, Michael C.; Pourdeyhimi, Behnam

    2017-04-01

    There is a growing need for adsorbents with high capacities for adsorption of toxic gas molecules. Methods and conditions to test these materials introduce large discrepancies and overestimates (~90%) in the reported literature. This study describes a simple apparatus utilizing hand-held inexpensive gas sensors for testing adsorbents and hybrid adsorbent materials, explains possible sources for the observed discrepancies based on how the measurements are made, and provides guidelines for accurate measurements of adsorption capacity. Ammonia was the model gas and Ammonasorb™ activated carbon was the model commercial adsorbent. Inlet ammonia concentration, residence time, adsorbent pre-treatment (baking) and humidity, affected the measured adsorption capacities. Results suggest that the time lag in gas detection sensors leads to overestimated capacities. Monitoring both inlet and outlet concentrations using two calibrated sensors solved this issue. There was a direct relationship between adsorption capacity and residence time and capacities were higher at higher inlet concentrations. The size of the adsorbent particles did not show a significant effect on adsorption breakthrough, and the apparatus was able to quantify how humidity reduced the adsorption capacity.

  17. HYDROGEN SULFIDE ADSORPTION BY ALKALINE IMPREGNATED COCONUT SHELL ACTIVATED CARBON

    Directory of Open Access Journals (Sweden)

    HUI SUN CHOO

    2013-12-01

    Full Text Available Biogas is one type of renewable energy which can be burnt to produce heat and electricity. However, it cannot be burnt directly due to the presence of hydrogen sulfide (H2S which is highly corrosive to gas engine. In this study, coconut shell activated carbon (CSAC was applied as a porous adsorbent for H2S removal. The effect of amount of activated carbon and flow rate of gas stream toward adsorption capacity were investigated. Then, the activated carbons were impregnated by three types of alkaline (NaOH, KOH and K2CO3 with various ratios. The effects of various types of alkaline and their impregnation ratio towards adsorption capacity were analysed. In addition, H2S influent concentration and the reaction temperature on H2S adsorption were also investigated. The result indicated that adsorption capacity increases with the amount of activated carbon and decreases with flow rate of gas stream. Alkaline impregnated activated carbons had better performance than unimpregnated activated carbon. Among all impregnated activated carbons, activated carbon impregnated by K2CO3 with ratio 2.0 gave the highest adsorption capacity. Its adsorption capacity was 25 times higher than unimpregnated activated carbon. The result also indicated that the adsorption capacity of impregnated activated carbon decreased with the increment of H2S influent concentration. Optimum temperature for H2S adsorption was found to be 50˚C. In this study, the adsorption of H2S on K2CO3 impregnated activated carbon was fitted to the Langmuir isotherm. The fresh and spent K2CO3 impregnated activated carbon were characterized to study the adsorption process.

  18. Enthalpy and entropy effects in hydrogen adsorption on carbon nanotubes.

    Science.gov (United States)

    Efremenko, Irena; Sheintuch, Moshe

    2005-07-05

    Interaction energies and entropies associated with hydrogen adsorption on the inner and outer surfaces of zigzag single-wall carbon nanotubes (SWCNT) of various diameters are analyzed by means of molecular mechanics, density functional theory, and ab initio calculations. For a single molecule the strongest interaction, which is 3.5 greater than that with the planar graphite sheet, is found inside a (8,0) nanotube. Adsorption on the outer surfaces is weaker than that on graphite. Due to the steric considerations, both processes are accompanied by an extremely strong decline in entropy. Absence of specific adsorption sites and weak attractive interaction between hydrogen molecules within carbon nanotubes results in their close packing at low temperatures. Using the calculated geometric and thermodynamic parameters in Langmuir isotherms we predict the adsorption capacity of SWCNTs at room temperature to be smaller than 1 wt % even at 100 bar.

  19. The Net Adsorption of Hydrogen on Palladium Nanoparticles

    Science.gov (United States)

    Sahu, Debjyoti; Mishra, Prashant; Das, Nitun; Verma, Anil; Gumma, Sasidhar

    2014-01-01

    In this paper, we report the synthesis of polymer coated palladium (Pd) nanoparticles through a single stage reduction of Pd2+ ions by ethylene glycol. Polyvinyl pyrrolidone (PVP, MW 25,000) is used as a stabilizer. Self-assembled Pd nanoparticles (10-40 nm) were used in hydrogen adsorption studies. Gravimetric adsorption measurements were carried out in a pressure range of 0-26 bar at 293, 324, 364 and 392 K. Saturation for all isotherms was obtained within a few bars of pressure at all temperatures. Maximum hydrogen storage capacity observed was 0.58 wt.% at 324 K and 20 bar. Net adsorption calculations indicated that required tank volume (for storing a particular amount of hydrogen) can be significantly reduced by using a tank filled with Pd nanoparticle.

  20. The usable capacity of porous materials for hydrogen storage

    Science.gov (United States)

    Schlichtenmayer, Maurice; Hirscher, Michael

    2016-04-01

    A large number of different porous materials has been investigated for their hydrogen uptake over a wide pressure range and at different temperature. From the absolute adsorption isotherms, the enthalpy of adsorption is evaluated for a wide range of surface coverage. The usable capacity, defined as the amount of hydrogen released between a maximum tank pressure and a minimum back pressure for a fuel cell, is analyzed for isothermal operation. The usable capacity as a function of temperature shows a maximum which defines the optimum operating temperature. This optimum operating temperature is higher for materials possessing a higher enthalpy of adsorption. However, the fraction of the hydrogen stored overall that can be released at the optimum operating temperature is higher for materials with a lower enthalpy of adsorption than for the ones with higher enthalpy.

  1. Hydrogen adsorption in carbon nanostructures compared

    NARCIS (Netherlands)

    Schimmel, H.G.; Nijkamp, M.G.; Kearley, G.J.; Rivera, A.; de Jong, K.P.|info:eu-repo/dai/nl/06885580X; Mulder, F.M.

    2004-01-01

    Recent reports continue to suggest high hydrogen storage capacities for some carbon nanostructures due to a stronger interaction between hydrogen and carbon. Here the interaction of hydrogen with activated charcoal, carbon nanofibers, single walled carbon nanotubes (SWNT), and electron beam ‘opened’

  2. Computational investigation of hydrogen adsorption in silicon ...

    Indian Academy of Sciences (India)

    124, No. 1, January 2012, pp. 255–260. c Indian Academy of Sciences. Computational investigation of hydrogen adsorption in silicon-lithium binary clusters. #. NARESH K JENA, K ... room temperature applications.3 Though a large num- ber of materials ... of the cluster systems have been carried out by using the electronic ...

  3. Hydrogen adsorption on bimetallic PdAu(111) surface alloys

    DEFF Research Database (Denmark)

    Takehiro, Naoki; Liu, Ping; Bergbreiter, Andreas

    2014-01-01

    The adsorption of hydrogen on structurally well defined PdAu-Pd(111) monolayer surface alloys was investigated in a combined experimental and theoretical study, aiming at a quantitative understanding of the adsorption and desorption properties of individual PdAu nanostructures. Combining the stru...... into the physical effects underlying the observed adsorption behavior. Consequences of these findings for the understanding of hydrogen adsorption on bimetallic surfaces in general are discussed.......The adsorption of hydrogen on structurally well defined PdAu-Pd(111) monolayer surface alloys was investigated in a combined experimental and theoretical study, aiming at a quantitative understanding of the adsorption and desorption properties of individual PdAu nanostructures. Combining...... and high resolution electron energy loss spectroscopy (HREELS) provides conclusions on the minimum ensemble size for dissociative adsorption of hydrogen and on the adsorption energies on different sites active for adsorption. Density functional theory (DFT) based calculations give detailed insight...

  4. Direct investigation of the adsorption capacities of coconut, date ...

    African Journals Online (AJOL)

    Adsorption capacities of three charcoals were investigated using flame atomic absorption spectrophotometer. Results showed that Palm kernel shell charcoal has the highest adsorption capacity followed by the Date palm and Coconut shell charcoals. For the metals adsorption studied, recoveries ranged from 80.99 ...

  5. Adsorption properties of polyvinyl-alcohol-grafted particles toward genistein driven by hydrogen-bond interaction.

    Science.gov (United States)

    Zhang, Yanyan; Gao, Baojiao; Xu, Zeqing

    2013-05-09

    The adsorption properties of polyvinyl alcohol (PVA)-grafted silica gel particles PVA/SiO2 toward genistein are researched in this paper. The effects of the main factors on the adsorption properties are investigated, the adsorption mechanism is explored in depth, and the adsorption thermodynamics is researched. The experimental results show that the conventional hydrogen bond is formed between the hydroxyl groups with high density on the surfaces of PVA/SiO2 and the phenolic hydroxyl groups in genistein, while π-type hydrogen bond is formed between the hydroxyl groups of PVA/SiO2 and the conjugated aromatic rings. It is the two types of hydrogen bond that make the functional composite particles PVA/SiO2 produce very strong physical adsorption toward genistein. The competitive adsorption of the solvent can have severe negative impact on the adsorption capacity of genistein. Increasing temperature will weaken the hydrogen-bond interaction between PVA/SiO2 particles and genistein. The existence of electrolytes in the protic solvent will affect the adsorption negatively. The adsorption process of PVA/SiO2 particles toward genistein is exothermic and driven by enthalpy. The adsorption isotherm data matches the Langmuir model.

  6. Understanding hydrogen adsorption in metal-organic frameworks with open metal sites: a computational study.

    Science.gov (United States)

    Yang, Qingyuan; Zhong, Chongli

    2006-01-19

    Recent experimental investigations show that the open metal sites may have a favorable impact on the hydrogen adsorption capacity of metal-organic frameworks (MOFs); however, no definite evidence has been obtained to date and little is known on the interactions between hydrogen and the pore walls of this kind of MOFs. In this work, a combined grand canonical Monte Carlo simulation and density functional theory calculation is performed on the adsorption of hydrogen in MOF-505, a recently synthesized MOF with open metal sites, to provide insight into molecular-level details of the underlying mechanisms. This work shows that metal-oxygen clusters are preferential adsorption sites for hydrogen, and the strongest adsorption of hydrogen is found in the directions of coordinatively unsaturated open metal sites, providing evidence that the open metal sites have a favorable impact on the hydrogen sorption capacity of MOFs. The storage capacity of hydrogen of MOF-505 at room temperature and moderate pressures is predicted to be low, in agreement with the outcome for hydrogen physisorption in other porous materials.

  7. Challenges in hydrogen adsorptions: from physisorption to chemisorption

    Science.gov (United States)

    Ding, Feng; Yakobson, Boris I.

    2011-06-01

    In this short review, we will briefly discuss the story of hydrogen storage, its impact on clean energy application, especially the challenges of using hydrogen adsorption for onboard application. After a short comparison of the main methods of hydrogen storage (high pressure tank, metal hydride and adsorption), we will focus our discussion on adsorption of hydrogen in graphitic carbon based large surface area adsorbents including carbon nanotubes, graphene and metal organic frameworks. The mechanisms, advantages, disadvantages and recent progresses will be discussed and reviewed for physisorption, metal-assisted storage and chemisorption. In the last section, we will discuss hydrogen spillover chemisorption in detail for the mechanism, status, challenges and perspectives. We hope to present a clear picture of the present technologies, challenges and the perspectives of hydrogen storage for the future studies.

  8. A density functional study on the adsorption of hydrogen molecule ...

    Indian Academy of Sciences (India)

    Abstract. An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approxi- mation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu–Cu interaction.

  9. A density functional study on the adsorption of hydrogen molecule ...

    Indian Academy of Sciences (India)

    An all-electron scalar relativistic calculation on the adsorption of hydrogen molecule onto small copper clusters has been performed by using density functional theory with the generalized gradient approximation (GGA) at PW91 level. Our results reveal that after adsorption of H2 molecule, the Cu-Cu interaction is ...

  10. Evaluation of adsorption capacity of acetaminophen on activated ...

    African Journals Online (AJOL)

    Purpose: To investigate varying dosage forms of activated charcoal obtained from community pharmacy outlets in Nigeria for their adsorption capacity when challenged with acetaminophen. Methods: Equilibruim kinetics of acetaminophen adsorption onto activated charcoal surface was determined via batch studies at ...

  11. Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal-Organic Frameworks.

    Science.gov (United States)

    Gómez-Gualdrón, Diego A; Wang, Timothy C; García-Holley, Paula; Sawelewa, Ruth M; Argueta, Edwin; Snurr, Randall Q; Hupp, Joseph T; Yildirim, Taner; Farha, Omar K

    2017-10-04

    Metal-organic frameworks (MOFs) are porous crystalline materials that are promising for adsorption-based, on-board storage of hydrogen in fuel-cell vehicles. Volumetric and gravimetric hydrogen capacities are the key factors that determine the size and weight of the MOF-filled tank required to store a certain amount of hydrogen for reasonable driving range. Therefore, they must be optimized so the tank is neither too large nor too heavy. Because the goals of maximizing MOF volumetric and gravimetric hydrogen adsorption loadings individually are incompatible, an in-depth understanding of the trade-off between MOF volumetric and gravimetric loadings is necessary to achieve the best compromise between these properties. Here we study, both experimentally and computationally, the trade-off between volumetric and gravimetric cryo-adsorbed hydrogen deliverable capacity by taking an isoreticular series of highly stable zirconium MOFs, NU-1101, NU-1102, and NU-1103 as a case study. These MOFs were studied under recently proposed operating conditions: 77 K/100 bar →160 K/5 bar. We found the difference between highest and lowest measured deliverable capacity in the MOF series to be ca. 40% gravimetrically, but only ca. 10% volumetrically. From our molecular simulation results, we found hydrogen "monolayer" adsorption to be proportional to the surface area, whereas hydrogen "pore filling" adsorption is proportional to the pore volume. Thus, we found that the higher variability in gravimetric deliverable capacity in contrast to the volumetric capacity, occurs due to the proportional relation between gravimetric surface area and pore volume in the NU-110x series in contrast to the inverse relation between volumetric surface area and void fraction. Additionally, we find better correlations with geometric surface areas than with BET areas. NU-1101 presents the highest measured volumetric performance with 46.6 g/L (9.1 wt %), whereas NU-1103 presents the highest gravimetric one

  12. Evaluation of the potassium adsorption capacity of a potassium adsorption filter during rapid blood transfusion.

    Science.gov (United States)

    Matsuura, H; Akatsuka, Y; Muramatsu, C; Isogai, S; Sugiura, Y; Arakawa, S; Murayama, M; Kurahashi, M; Takasuga, H; Oshige, T; Yuba, T; Mizuta, S; Emi, N

    2015-05-01

    The concentration of extracellular potassium in red blood cell concentrates (RCCs) increases during storage, leading to risk of hyperkalemia. A potassium adsorption filter (PAF) can eliminate the potassium at normal blood transfusion. This study aimed to investigate the potassium adsorption capacity of a PAF during rapid blood transfusion. We tested several different potassium concentrations under a rapid transfusion condition using a pressure bag. The adsorption rates of the 70-mEq/l model were 76·8%. The PAF showed good potassium adsorption capacity, suggesting that this filter may provide a convenient method to prevent hyperkalemia during rapid blood transfusion. © 2015 International Society of Blood Transfusion.

  13. Capacity retention in hydrogen storage alloys

    Science.gov (United States)

    Anani, A.; Visintin, A.; Srinivasan, S.; Appleby, A. J.; Reilly, J. J.; Johnson, J. R.

    1992-01-01

    Results of our examination of the properties of several candidate materials for hydrogen storage electrodes and their relation to the decrease in H-storage capacity upon open-circuit storage over time are reported. In some of the alloy samples examined to date, only about 10 percent of the hydrogen capacity was lost upon storage for 20 days, while in others, this number was as high as 30 percent for the same period of time. This loss in capacity is attributed to two separate mechanisms: (1) hydrogen desorbed from the electrode due to pressure differences between the cell and the electrode sample; and (2) chemical and/or electrochemical degradation of the alloy electrode upon exposure to the cell environment. The former process is a direct consequence of the equilibrium dissociation pressure of the hydride alloy phase and the partial pressure of hydrogen in the hydride phase in equilibrium with that in the electrolyte environment, while the latter is related to the stability of the alloy phase in the cell environment. Comparison of the equilibrium gas-phase dissociation pressures of these alloys indicate that reversible loss of hydrogen capacity is higher in alloys with P(eqm) greater than 1 atm than in those with P(eqm) less than 1 atm.

  14. High capacity adsorption media and method of producing

    Science.gov (United States)

    Tranter, Troy J.; Mann, Nicholas R.; Todd, Terry A.; Herbst, Ronald S.

    2010-10-05

    A method of producing an adsorption medium to remove at least one constituent from a feed stream. The method comprises dissolving and/or suspending at least one metal compound in a solvent to form a metal solution, dissolving polyacrylonitrile into the metal solution to form a PAN-metal solution, and depositing the PAN-metal solution into a quenching bath to produce the adsorption medium. The at least one constituent, such as arsenic, selenium, or antimony, is removed from the feed stream by passing the feed stream through the adsorption medium. An adsorption medium having an increased metal loading and increased capacity for arresting the at least one constituent to be removed is also disclosed. The adsorption medium includes a polyacrylonitrile matrix and at least one metal hydroxide incorporated into the polyacrylonitrile matrix.

  15. Hydrogen adsorption and desorption with 3D silicon nanotube-network and film-network structures: Monte Carlo simulations

    Science.gov (United States)

    Li, Ming; Huang, Xiaobo; Kang, Zhan

    2015-08-01

    Hydrogen is clean, sustainable, and renewable, thus is viewed as promising energy carrier. However, its industrial utilization is greatly hampered by the lack of effective hydrogen storage and release method. Carbon nanotubes (CNTs) were viewed as one of the potential hydrogen containers, but it has been proved that pure CNTs cannot attain the desired target capacity of hydrogen storage. In this paper, we present a numerical study on the material-driven and structure-driven hydrogen adsorption of 3D silicon networks and propose a deformation-driven hydrogen desorption approach based on molecular simulations. Two types of 3D nanostructures, silicon nanotube-network (Si-NN) and silicon film-network (Si-FN), are first investigated in terms of hydrogen adsorption and desorption capacity with grand canonical Monte Carlo simulations. It is revealed that the hydrogen storage capacity is determined by the lithium doping ratio and geometrical parameters, and the maximum hydrogen uptake can be achieved by a 3D nanostructure with optimal configuration and doping ratio obtained through design optimization technique. For hydrogen desorption, a mechanical-deformation-driven-hydrogen-release approach is proposed. Compared with temperature/pressure change-induced hydrogen desorption method, the proposed approach is so effective that nearly complete hydrogen desorption can be achieved by Si-FN nanostructures under sufficient compression but without structural failure observed. The approach is also reversible since the mechanical deformation in Si-FN nanostructures can be elastically recovered, which suggests a good reusability. This study may shed light on the mechanism of hydrogen adsorption and desorption and thus provide useful guidance toward engineering design of microstructural hydrogen (or other gas) adsorption materials.

  16. A study on hydrogen storage through adsorption in nano-structured carbons; Etude du stockage d'hydrogene par adsorption dans des carbones nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Langohr, D

    2004-10-15

    The aim of this work is to build and calibrate an experimental set-up for the testing of the materials, to produce some carbon materials in large amounts and characterise them, and finally, to test these materials in their ability to store hydrogen. This will help in establishing a link between the hydrogen storage capacities of the carbons and their nano-structure. The script is divided into four chapters. The first chapter will deal with the literature review on the thematic of hydrogen storage through adsorption in the carbon materials, while the second chapter will present the experimental set-up elaborated in the laboratory. The third chapter explains the processes used to produce the two families of carbon materials and finally, the last chapter presents the structural characterisation of the samples as well as the experimental results of hydrogen storage on the materials elaborated. (author)

  17. Adsorption process to recover hydrogen from feed gas mixtures having low hydrogen concentration

    Science.gov (United States)

    Golden, Timothy Christopher; Weist, Jr., Edward Landis; Hufton, Jeffrey Raymond; Novosat, Paul Anthony

    2010-04-13

    A process for selectively separating hydrogen from at least one more strongly adsorbable component in a plurality of adsorption beds to produce a hydrogen-rich product gas from a low hydrogen concentration feed with a high recovery rate. Each of the plurality of adsorption beds subjected to a repetitive cycle. The process comprises an adsorption step for producing the hydrogen-rich product from a feed gas mixture comprising 5% to 50% hydrogen, at least two pressure equalization by void space gas withdrawal steps, a provide purge step resulting in a first pressure decrease, a blowdown step resulting in a second pressure decrease, a purge step, at least two pressure equalization by void space gas introduction steps, and a repressurization step. The second pressure decrease is at least 2 times greater than the first pressure decrease.

  18. Adsorption of hydrogen gas and redox processes in clays.

    Science.gov (United States)

    Didier, Mathilde; Leone, Laura; Greneche, Jean-Marc; Giffaut, Eric; Charlet, Laurent

    2012-03-20

    In order to assess the adsorption properties of hydrogen gas and reactivity of adsorbed hydrogen, we measured H(2)(g) adsorption on Na synthetic montmorillonite-type clays and Callovo-Oxfordian (COx) clayrock using gas chromatography. Synthetic montmorillonites with increasing structural Fe(III) substitution (0 wt %, 3.2 wt %, and 6.4 wt % Fe) were used. Fe in the synthetic montmorillonites is principally present as structural Fe(III) ions. We studied the concomitant reduction of structural Fe(III) in the clays using (57)Fe Mössbauer spectrometry. The COx, which mainly contains smectite/illite and calcite minerals, is also studied together with the pure clay fraction of this clayrock. Experiments were performed with dry clay samples which were reacted with hydrogen gas at 90 and 120 °C for 30 to 45 days at a hydrogen partial pressure close to 0.45 bar. Results indicate that up to 0.11 wt % of hydrogen is adsorbed on the clays at 90 °C under 0.45 bar of relative pressure. (57)Fe Mössbauer spectrometry shows that up to 6% of the total structural Fe(III) initially present in these synthetic clays is reduced upon adsorption of hydrogen gas. No reduction is observed with the COx sample in the present experimental conditions.

  19. Monte-Carlo Simulation of Hydrogen Adsorption in Single-Wall Carbon Nano-Cones

    Directory of Open Access Journals (Sweden)

    Zohreh Ahadi

    2011-01-01

    Full Text Available The properties of hydrogen adsorption in single-walled carbon nano-cones are investigated in detail by Monte Carlo simulations. A great deal of our computational results show that the hydrogen storage capacity in single-walled carbon nano-cones is slightly smaller than the capacity of single-walled carbon nanotubes at any time at the same conditions. This indicates that the hydrogen storage capacity of single-walled carbon nano-cones is related to angles of carbon nano-cones. It seems that these type of nanotubes could not exceed the 2010 goal of 6 wt%, which is presented by the U.S. Department of Energy. In addition, these results are discussed in theory.

  20. Hydrogen adsorption of nitrogen-doped carbon nanotubes ...

    Indian Academy of Sciences (India)

    ... (XC) functionals has been made. A thorough analysis showed that the electronic and magnetic properties of SWCNT are dependent on the TMs absorbed wherein, the composite material TM/4ND-CNxNT can act as a medium for storing hydrogen at room temperature manifested through favourable adsorption energy.

  1. Predicting hydrogen and methane adsorption in carbon nanopores for energy storage

    Science.gov (United States)

    Ihm, Yungok; Morris, James; Cooper, Valentino; Morris Lab, U. tennessee Collaboration; Advanced material Group, ORNL Collaboration

    2013-03-01

    There are increasing demands for alternate fuels for transportation, which requires safe, high energy density, lightweight storage materials. Experimental measurements and theoretical predictions show relatively low hydrogen storage capacities in various porous materials, limiting hydrogen as a viable alternative for automobiles. In this work, we use a continuum model based on van der Waals density functional (vdW-DF) calculations to elucidate the role that long-range interactions play in the hydrogen adsorption properties of model slit nanopores in carbon. The proper treatment of long-range interactions gives an optimal pore size for hydrogen storage of 8-9 Å (larger than previously predicted). Remarkably, we find a peak hydrogen density close to that of liquid H2 at ambient temperatures, in agreement with recent experimental results on pore-size dependent adsorption in nanoporous carbon. We then show that such nanopores would be better suited to storing methane, possibly providing an alternative to fill the gap between the capacity required by DOE goals and that attainable with current hydrogen storage technology. Research supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division.

  2. A comparative analysis of the cryo-compression and cryo-adsorption hydrogen storage methods

    Energy Technology Data Exchange (ETDEWEB)

    Petitpas, G [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Benard, P [Universite du Quebec a Trois-Rivieres (Canada); Klebanoff, L E [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Xiao, J [Universite du Quebec a Trois-Rivieres (Canada); Aceves, S M [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2014-07-01

    While conventional low-pressure LH₂ dewars have existed for decades, advanced methods of cryogenic hydrogen storage have recently been developed. These advanced methods are cryo-compression and cryo-adsorption hydrogen storage, which operate best in the temperature range 30–100 K. We present a comparative analysis of both approaches for cryogenic hydrogen storage, examining how pressure and/or sorbent materials are used to effectively increase onboard H₂ density and dormancy. We start by reviewing some basic aspects of LH₂ properties and conventional means of storing it. From there we describe the cryo-compression and cryo-adsorption hydrogen storage methods, and then explore the relationship between them, clarifying the materials science and physics of the two approaches in trying to solve the same hydrogen storage task (~5–8 kg H₂, typical of light duty vehicles). Assuming that the balance of plant and the available volume for the storage system in the vehicle are identical for both approaches, the comparison focuses on how the respective storage capacities, vessel weight and dormancy vary as a function of temperature, pressure and type of cryo-adsorption material (especially, powder MOF-5 and MIL-101). By performing a comparative analysis, we clarify the science of each approach individually, identify the regimes where the attributes of each can be maximized, elucidate the properties of these systems during refueling, and probe the possible benefits of a combined “hybrid” system with both cryo-adsorption and cryo-compression phenomena operating at the same time. In addition the relationships found between onboard H₂ capacity, pressure vessel and/or sorbent mass and dormancy as a function of rated pressure, type of sorbent material and fueling conditions are useful as general designing guidelines in future engineering efforts using these two hydrogen storage approaches.

  3. Mathematical modelling and simulation on the adsorption of Hydrogen Sulfide (H2S) gas

    Science.gov (United States)

    Zulkefli, N. N.; Masdar, M. S.; Isahak, W. R. W.; Jahim, J.; Majlan, E. H.; Rejab, S. A. M.; Lye, C. C.

    2017-06-01

    Hydrogen sulfide, H2S, a pollutant in biofuel gas, i.e., biohydrogen and biomethane, is produced at concentrations ranging from 100 ppm to 10,000 ppm and is recommended to be removed at the early stage of gas purification because it is known as a problematic compound. In this study, adsorption technologies show a promising technique to remove H2S from biofuel gas, which mainly depends on the operating parameters and adsorbent ability. In this study, the development of the models is important to investigate the fundamentals of H2S adsorption mechanism. The fitted mathematics model was performed by considering several assumptions made for fixed-bed adsorption, leading to the determination of the breakthrough curve by solving a set of partial differential equations (PDEs). The operating parameters were as follows: varied inlet concentration at 1000 ppm to 10,000 ppm, flow rate at 0.2 L/min to 0.6 L/min, length bed used at 10 cm to 30 cm, and pressure at 1.5 atm to 5 atm. The adsorption performance was also studied by using commercial activated carbon such as palm kernel shell (PKS-AC), coconut shell activated carbon (coconut shell-AC), and zeolite ZSM-5. To support the effectiveness of the mathematical models, the adsorption test was performed by loading the adsorbent into the fixed-bed adsorption column at an overall diameter of 6 cm and height of 30 cm. The system operated under room temperature, H2S inlet concentration of 1000 ppm, and varying flow rate as in the modelling for PKS-AC. As a result, in the modelling study, the inlet concentration effect was highest in adsorption capacity, breakthrough time, and exhaustion time. However, the increase of flow rate and length bed used only affected the breakthrough and exhaustion times but not adsorption capacity. The total pressure used did not affect adsorption performance. Coconut shell-AC shows longer exhaustion time compared with other adsorbents due to the less frequent changes of adsorbent. In the experimental

  4. Evaluation of the adsorption capacity of alkali-treated waste materials for the adsorption of sulphamethoxazole.

    Science.gov (United States)

    Kurup, Lisha

    2012-01-01

    The present work is to develop potential adsorbents from waste material and employ them for the removal of a hazardous antibacterial, sulphamethoxazole, from the wastewater by the Adsorption technique. The Adsorption technique was used to impound the dangerous antibiotics from wastewater using Deoiled Soya (DOS), an agricultural waste, and Water Hyacinth (WH), a prolific colonizer. The adsorption capacity of these adsorbents was further enhanced by treating them with sodium hydroxide solution and it was seen that the adsorption capacity increases by 10 to 25%. Hence a comparative account of the adsorption studies of all the four adsorbents, i.e. DOS, Alkali-treated DOS, WH and Alkali-treated Water Hyacinth has been discussed in this paper. Different isotherms like Freundlich, Langmuir and Dubinin-Radushkevich were also deduced from the adsorption data. Isotherm studies were in turn used in estimating the thermodynamic parameters. DOS showed sorption capacity of 0.0007 mol g(-1) while Alkali-treated Deoiled Soya exhibited 0.0011 mol g(-1) of sorption capacity, which reveals that the adsorption is higher in case of alkali-treated adsorbent. The mean sorption energy (E) was obtained between 9 and 12 kJ mol, which shows that the reaction proceeds by ion exchange reaction. Kinetic study reveals that the reaction follows pseudo-second-order rate equation. Moreover, mass transfer studies performed for the ongoing processes show that the mass transfer coefficient obtained for alkali-treated moieties was higher than the parent moieties. The breakthrough curves plotted from the column studies show percentage saturation of 90-98%. About 87-97% of sulphamethoxazole was recovered from column by desorption.

  5. CoFe2O4@MIL-100(Fe) hybrid magnetic nanoparticles exhibit fast and selective adsorption of arsenic with high adsorption capacity

    Science.gov (United States)

    Yang, Ji-Chun; Yin, Xue-Bo

    2017-01-01

    In this study, we report the synthesis and application of mesoporous CoFe2O4@MIL-100(Fe) hybrid magnetic nanoparticles (MNPs) for the simultaneous removal of inorganic arsenic (iAs). The hybrid adsorbent had a core-shell and mesoporous structure with an average diameter of 260 nm. The nanoscale size and mesoporous character impart a fast adsorption rate and high adsorption capacity for iAs. In total, 0.1 mg L-1 As(V) and As(III) could be adsorbed within 2 min, and the maximum adsorption capacities were 114.8 mg g-1 for As(V) and 143.6 mg g-1 for As(III), higher than most previously reported adsorbents. The anti-interference capacity for iAs adsorption was improved by the electrostatic repulsion and size exclusion effects of the MIL-100(Fe) shell, which also decreased the zero-charge point of the hybrid absorbent for a broad pH adsorption range. The adsorption mechanisms of iAs on the MNPs are proposed. An Fe-O-As structure was formed on CoFe2O4@MIL-100(Fe) through hydroxyl substitution with the deprotonated iAs species. Monolayer adsorption of As(V) was observed, while hydrogen bonding led to the multi-layer adsorption of neutral As(III) for its high adsorption capacity. The high efficiency and the excellent pH- and interference-tolerance capacities of CoFe2O4@MIL-100(Fe) allowed effective iAs removal from natural water samples, as validated with batch magnetic separation mode and a portable filtration strategy.

  6. Thermodynamics of hydrogen adsorption on metal-organic frameworks.

    Science.gov (United States)

    Areán, Carlos O; Chavan, Sachin; Cabello, Carlos P; Garrone, Edoardo; Palomino, Gemma T

    2010-10-25

    Interaction between adsorbed hydrogen and the coordinatively unsaturated Mg(2+) and Co(2+) cationic centres in Mg-MOF-74 and Co-MOF-74, respectively, was studied by means of variable-temperature infrared (VTIR) spectroscopy. Perturbation of the H(2) molecule by the cationic adsorbing centre renders the H--H stretching mode IR-active at 4088 and 4043 cm(-1) for Mg-MOF-74 and Co-MOF-74, respectively. Simultaneous measurement of integrated IR absorbance and hydrogen equilibrium pressure for spectra taken over the temperature range of 79-95 K allowed standard adsorption enthalpy and entropy to be determined. Mg-MOF-74 showed ΔH(0)=-9.4 kJ mol(-1) and ΔS(0)=-120 J mol(-1) K(-1), whereas for Co-MOF-74 the corresponding values of ΔH(0)=-11.2 kJ mol(-1) and ΔS(0)=-130 J mol(-1) K(-1) were obtained. The observed positive correlation between standard adsorption enthalpy and entropy is discussed in the broader context of corresponding data for hydrogen adsorption on cation-exchanged zeolites, with a focus on the resulting implications for hydrogen storage and delivering.

  7. Hypothetical high-surface-area carbons with exceptional hydrogen storage capacities: open carbon frameworks.

    Science.gov (United States)

    Kuchta, Bogdan; Firlej, Lucyna; Mohammadhosseini, Ali; Boulet, Pascal; Beckner, Matthew; Romanos, Jimmy; Pfeifer, Peter

    2012-09-12

    A class of high-surface-area carbon hypothetical structures has been investigated that goes beyond the traditional model of parallel graphene sheets hosting layers of physisorbed hydrogen in slit-shaped pores of variable width. The investigation focuses on structures with locally planar units (unbounded or bounded fragments of graphene sheets), and variable ratios of in-plane to edge atoms. Adsorption of molecular hydrogen on these structures was studied by performing grand canonical Monte Carlo simulations with appropriately chosen adsorbent-adsorbate interaction potentials. The interaction models were tested by comparing simulated adsorption isotherms with experimental isotherms on a high-performance activated carbon with well-defined pore structure (approximately bimodal pore-size distribution), and remarkable agreement between computed and experimental isotherms was obtained, both for gravimetric excess adsorption and for gravimetric storage capacity. From this analysis and the simulations performed on the new structures, a rich spectrum of relationships between structural characteristics of carbons and ensuing hydrogen adsorption (structure-function relationships) emerges: (i) Storage capacities higher than in slit-shaped pores can be obtained by fragmentation/truncation of graphene sheets, which creates surface areas exceeding of 2600 m(2)/g, the maximum surface area for infinite graphene sheets, carried mainly by edge sites; we call the resulting structures open carbon frameworks (OCF). (ii) For OCFs with a ratio of in-plane to edge sites ≈1 and surface areas 3800-6500 m(2)/g, we found record maximum excess adsorption of 75-85 g of H(2)/kg of C at 77 K and record storage capacity of 100-260 g of H(2)/kg of C at 77 K and 100 bar. (iii) The adsorption in structures having large specific surface area built from small polycyclic aromatic hydrocarbons cannot be further increased because their energy of adsorption is low. (iv) Additional increase of hydrogen

  8. Carbon hybridized halloysite nanotubes for high-performance hydrogen storage capacities

    Science.gov (United States)

    Jin, Jiao; Fu, Liangjie; Yang, Huaming; Ouyang, Jing

    2015-01-01

    Hybrid nanotubes of carbon and halloysite nanotubes (HNTs) with different carbon:HNTs ratio were hydrothermally synthesized from natural halloysite and sucrose. The samples display uniformly cylindrical hollow tubular structure with different morphologies. These hybrid nanotubes were concluded to be promising medium for physisorption-based hydrogen storage. The hydrogen adsorption capacity of pristine HNTs was 0.35% at 2.65 MPa and 298 K, while that of carbon coated HNTs with the pre-set carbon:HNTs ratio of 3:1 (3C-HNTs) was 0.48% under the same condition. This carbon coated method could offer a new pattern for increasing the hydrogen adsorption capacity. It was also possible to enhance the hydrogen adsorption capacity through the spillover mechanism by incorporating palladium (Pd) in the samples of HNTs (Pd-HNTs) and 3C-HNTs (Pd-3C-HNTs and 3C-Pd-HNTs are the samples with different location of Pd nanoparticles). The hydrogen adsorption capacity of the Pd-HNTs was 0.50% at 2.65 MPa and 298 K, while those of Pd-3C-HNTs and 3C-Pd-HNTs were 0.58% and 0.63%, respectively. In particular, for this spillover mechanism of Pd-carbon-HNTs ternary system, the bidirectional transmission of atomic and molecular hydrogen (3C-Pd-HNTs) was concluded to be more effective than the unidirectional transmission (Pd-3C-HNTs) in this work for the first time. PMID:26201827

  9. Carbon hybridized halloysite nanotubes for high-performance hydrogen storage capacities.

    Science.gov (United States)

    Jin, Jiao; Fu, Liangjie; Yang, Huaming; Ouyang, Jing

    2015-07-23

    Hybrid nanotubes of carbon and halloysite nanotubes (HNTs) with different carbon:HNTs ratio were hydrothermally synthesized from natural halloysite and sucrose. The samples display uniformly cylindrical hollow tubular structure with different morphologies. These hybrid nanotubes were concluded to be promising medium for physisorption-based hydrogen storage. The hydrogen adsorption capacity of pristine HNTs was 0.35% at 2.65 MPa and 298 K, while that of carbon coated HNTs with the pre-set carbon:HNTs ratio of 3:1 (3C-HNTs) was 0.48% under the same condition. This carbon coated method could offer a new pattern for increasing the hydrogen adsorption capacity. It was also possible to enhance the hydrogen adsorption capacity through the spillover mechanism by incorporating palladium (Pd) in the samples of HNTs (Pd-HNTs) and 3C-HNTs (Pd-3C-HNTs and 3C-Pd-HNTs are the samples with different location of Pd nanoparticles). The hydrogen adsorption capacity of the Pd-HNTs was 0.50% at 2.65 MPa and 298 K, while those of Pd-3C-HNTs and 3C-Pd-HNTs were 0.58% and 0.63%, respectively. In particular, for this spillover mechanism of Pd-carbon-HNTs ternary system, the bidirectional transmission of atomic and molecular hydrogen (3C-Pd-HNTs) was concluded to be more effective than the unidirectional transmission (Pd-3C-HNTs) in this work for the first time.

  10. High capacity hydrogen storage nanocomposite materials

    Energy Technology Data Exchange (ETDEWEB)

    Zidan, Ragaiy; Wellons, Matthew S.

    2017-12-12

    A novel hydrogen absorption material is provided comprising a mixture of a lithium hydride with a fullerene. The subsequent reaction product provides for a hydrogen storage material which reversibly stores and releases hydrogen at temperatures of about 270.degree. C.

  11. High capacity hydrogen storage nanocomposite materials

    Science.gov (United States)

    Zidan, Ragaiy; Wellons, Matthew S

    2015-02-03

    A novel hydrogen absorption material is provided comprising a mixture of a lithium hydride with a fullerene. The subsequent reaction product provides for a hydrogen storage material which reversibly stores and releases hydrogen at temperatures of about 270.degree. C.

  12. Hydrogen Adsorption in Flame Synthesized and Lithium Intercalated Carbon Nanofibers--A Comparative Study.

    Science.gov (United States)

    Dhand, Vivek; Prasad, J Sarada; Rao, Venkateswer M; Kalluri, Sujith; Jain, Pawan Kumar; Sreedhar, B

    2015-01-01

    Carbon nanofibers (CNF) have been synthesized under partial combustion conditions in a flame reactor using different mixtures of hydrocarbon gases in the presence and absence of precursors. The hydrogen (H2) adsorption studies have been carried out using a high pressure Sievert's apparatus maintained at a constant temperature (24 degrees C). The flame synthesized CNFs showed high degree of H2 adsorption capacities at 100 atm pressure. The highest H2 capacities recorded have been 4.1 wt% [for CNF produced by liquefied petroleum gas (LPG)-Air (E-17)], 3.7 wt% [for nano carbons produced by Methane-Acetylene-Air (EMAC-4)] and 5.04 wt% for [Lithium intercalated sample (Li-EMAC-4)] respectively.

  13. Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations.

    Science.gov (United States)

    Chen, Yuhong; Wang, Jing; Yuan, Lihua; Zhang, Meiling; Zhang, Cairong

    2017-08-02

    The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG). It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H₂ molecules is four with the average adsorption energy of -0.429 eV/H₂. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of -0.296 eV/H₂. The adsorption of H₂ molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H₂ molecules and positively charged Sc atoms.

  14. Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

    Directory of Open Access Journals (Sweden)

    Yuhong Chen

    2017-08-01

    Full Text Available The generalized gradient approximation (GGA function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG. It is found that the carbon ring center is the most stable adsorbed position for a single Sc atom on PG, and the maximum number of adsorbed H2 molecules is four with the average adsorption energy of −0.429 eV/H2. By adding a second Sc atom on the other side of the system, the hydrogen storage capacity of the system can be improved effectively. Two Sc atoms located on opposite sides of the PG carbon ring center hole is the most suitable hydrogen storage structure, and the hydrogen storage capacity reach a maximum 9.09 wt % at the average adsorption energy of −0.296 eV/H2. The adsorption of H2 molecules in the PG system is mainly attributed to orbital hybridization among H, Sc, and C atoms, and Coulomb attraction between negatively charged H2 molecules and positively charged Sc atoms.

  15. About the process improvement of adsorptive desulphurisation by adding hydrogen donators as additives in liquid fuels

    Science.gov (United States)

    van Rheinberg, Oliver; Lucka, Klaus; Köhne, Heinrich

    For the use in fuel cell system commercial fuels, like diesel or domestic heating oil, have to be desulphurised to ultra deep sulphur levels of below 1 mg kg -1. To reach this goal the adsorptive desulphurisation using a nickel-based sorbent has been identified. The evaluation of the reaction mechanism reveals in principle the same route as that of the hydrodesulphurisation (HDS) whereas the sulphur is adsorbed by the sorbent instead of being converted to hydrogen sulphide. The required hydrogen for the process is provided out of the fuel itself and not by an external supply of hydrogen. This analysis leads to an easy applicable enhancement of the process by adding a hydrogen donator as an additive to the liquid fuel. In correlation to the mass fraction of the donator the reaction rates and sorbent capacities are improved significantly. Furthermore the influence of aromatic compounds has been investigated, which exhibit similar molecular structures and chemical properties than comparable high refractory sulphur species. This leads to side reactions especially of di- and tri-aromatics which influence the sulphur adsorption. A shift of the aromatic fraction from mono- to di- and tri-aromatic compounds has been observed as well as the alkylation of di- and tri-aromatics.

  16. A Biomimetic Approach to New Adsorptive Hydrogen Storage Metal-Organic Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Hongcai J [Texas A& M University

    2015-08-12

    In the past decades, there has been an escalation of interest in the study of MOFs due to their fascinating structures and intriguing application potentials. Their exceptionally high surface areas, uniform yet tunable pore sizes, and well-defined adsorbate-MOF interaction sites make them suitable for hydrogen storage. Various strategies to increase the hydrogen capacity of MOFs, such as constructing pore sizes comparable to hydrogen molecules, increasing surface area and pore volume, utilizing catenation, and introducing coordinatively unsaturated metal centers (UMCs) have been widely explored to increase the hydrogen uptake of the MOFs. MOFs with hydrogen uptake approaching the DOE gravimetric storage goal under reasonable pressure but cryo- temperature (typically 77 K) were achieved. However, the weak interaction between hydrogen molecules and MOFs has been the major hurdle limiting the hydrogen uptake of MOFs at ambient temperature. Along the road, we have realized both high surface area and strong interaction between framework and hydrogen are equally essential for porous materials to be practically applicable in Hydrogen storage. Increasing the isosteric heats of adsorption for hydrogen through the introduction of active centers into the framework could have great potential on rendering the framework with strong interaction toward hydrogen. Approaches on increasing the surface areas and improving hydrogen affinity by optimizing size and structure of the pores and the alignment of active centers around the pores in frameworks have been pursued, for example: (a) the introduction of coordinatively UMC (represents a metal center missing multiple ligands) with potential capability of multiple dihydrogen-binding (Kubas type, non-dissociative) per UMC, (b) the design and synthesis of proton-rich MOFs in which a + H3 binds dihydrogen just like a metal ion does, and (c) the preparation of MOFs and PPNs with well aligned internal electric fields. We believe the

  17. Proteomic analysis of protein adsorption capacity of different haemodialysis membranes.

    Science.gov (United States)

    Urbani, Andrea; Lupisella, Santina; Sirolli, Vittorio; Bucci, Sonia; Amoroso, Luigi; Pavone, Barbara; Pieroni, Luisa; Sacchetta, Paolo; Bonomini, Mario

    2012-04-01

    Protein-adsorptive properties are a key feature of membranes used for haemodialysis treatment. Protein adsorption is vital to the biocompatibility of a membrane material and influences membrane's performance. The object of the present study is to investigate membrane biocompatibility by correlating the adsorbed proteome repertoire with chemical feature of the membrane surfaces. Dialyzers composed of either cellulose triacetate (Sureflux 50 L, effective surface area 0.5 m(2); Nipro Corporation, Japan) or the polysulfone-based helixone (FX40, effective surface area 0.4 m(2); Fresenius Medical Care AG, Germany) materials were employed to develop an ex vivo apparatus to study protein adsorption. Adsorbed proteins were eluted by a strong chaotropic buffer condition and investigated by a proteomic approach. The profiling strategy was based on 2D-electrophoresis separation of desorbed protein coupled to MALDI-TOF/TOF analysis. The total protein adsorption was not significantly different between the two materials. An average of 179 protein spots was visualised for helixone membranes while a map of retained proteins of cellulose triacetate membranes was made up of 239 protein spots. The cellulose triacetate material showed a higher binding capacity for albumin and apolipoprotein. In fact, a number of different protein spots belonging to the gene transcript of albumin were visible in the cellulose triacetate map. In contrast, helixone bound only a small proportion of albumin, while proved to be particularly active in retaining protein associated with the coagulation cascade, such as the fibrinogen isoforms. Our data indicate that proteomic techniques are a useful approach for the investigation of proteins surface-adsorbed onto haemodialysis membranes, and may provide a molecular base for the interpretation of the efficacy and safety of anticoagulation treatment during renal replacement therapy.

  18. Local doping of graphene devices by selective hydrogen adsorption

    Directory of Open Access Journals (Sweden)

    Min Park

    2015-01-01

    Full Text Available N-type graphene fabricated by exposure to hydrogen gas has been previously studied. Based on this property of graphene, herein, we demonstrate local doping in single-layer graphene using selective adsorption of dissociative hydrogen at 350 K. A graphene field effect transistor was produced covered with PMMA on half of the graphene region. The charge neutrality point of the PMMA-window region shifted to a negative gate voltage (VG region prominently compared with that of the PMMA-covered region. Consequently, a single graphene p-n junction was obtained by measuring the VG-dependent resistance of the whole graphene region. This method presents opportunities for developing and controlling the electronic structure of graphene and device applications.

  19. Hydrogen Molecule Adsorption on a Borophene-Titanium System

    Science.gov (United States)

    Ruiz-Chavarria, Gregorio

    2015-03-01

    From the synthesis of graphene have developed a wide range of researchs on their use, both theoretical and experimental. So there have been research on graphene-based electronics, but also on issues of energy, particularly hydrogen adsorption on graphene-based systems. Given the potential represented by these structures is very natural to wonder about similar structures, but based in elements near carbon. One of the lines developed very recently consider the boron as the element to build graphene-like structures. Different studies, both theoretical and experimental have been made where the studied structures are graphene type or fullerene, where boron is used in place of carbon. We will use as a starting point the proposed structures by Xiaobao and Tang. This structure is known as the borophene, which in first place will be decorated with titanium and then, this system interact with hydrogen molecule. In our calculation we use functional density theory, atomic pseudopotentials, Born approximation and molecular dynamic.

  20. Design and synthesis of vanadium hydrazide gels for Kubas-type hydrogen adsorption: a new class of hydrogen storage materials.

    Science.gov (United States)

    Hoang, Tuan K A; Webb, Michael I; Mai, Hung V; Hamaed, Ahmad; Walsby, Charles J; Trudeau, Michel; Antonelli, David M

    2010-08-25

    In this paper we demonstrate that the Kubas interaction, a nondissociative form of weak hydrogen chemisorption with binding enthalpies in the ideal 20-30 kJ/mol range for room-temperature hydrogen storage, can be exploited in the design of a new class of hydrogen storage materials which avoid the shortcomings of hydrides and physisorpion materials. This was accomplished through the synthesis of novel vanadium hydrazide gels that use low-coordinate V centers as the principal Kubas H(2) binding sites with only a negligible contribution from physisorption. Materials were synthesized at vanadium-to-hydrazine ratios of 4:3, 1:1, 1:1.5, and 1:2 and characterized by X-ray powder diffraction, X-ray photoelectron spectroscopy, nitrogen adsorption, elemental analysis, infrared spectroscopy, and electron paramagnetic resonance spectroscopy. The material with the highest capacity possesses an excess reversible storage of 4.04 wt % at 77 K and 85 bar, corresponding to a true volumetric adsorption of 80 kg H(2)/m(3) and an excess volumetric adsorption of 60.01 kg/m(3). These values are in the range of the ultimate U.S. Department of Energy goal for volumetric density (70 kg/m(3)) as well as the best physisorption material studied to date (49 kg H(2)/m(3) for MOF-177). This material also displays a surprisingly high volumetric density of 23.2 kg H(2)/m(3) at room temperature and 85 bar--roughly 3 times higher than that of compressed gas and approaching the DOE 2010 goal of 28 kg H(2)/m(3). These materials possess linear isotherms and enthalpies that rise on coverage and have little or no kinetic barrier to adsorption or desorption. In a practical system these materials would use pressure instead of temperature as a toggle and can thus be used in compressed gas tanks, currently employed in many hydrogen test vehicles, to dramatically increase the amount of hydrogen stored and therefore the range of any vehicle.

  1. Adsorption of bisphenol A based on synergy between hydrogen bonding and hydrophobic interaction.

    Science.gov (United States)

    Zhou, Xiangyu; Wei, Junfu; Liu, Kai; Liu, Nana; Zhou, Bin

    2014-11-25

    The study mainly investigated the synergetic adsorption of hydrogen bonding and hydrophobic interaction. To simplify the adsorption driving forces and binding sites, the hydrophilic and hydrophobic microdomain was introduced onto polypropylene (PP) nonwoven. The amphiphilic structure was constructed for the adsorption of bisphenol A (BPA). A solvent shielding experiment was conducted to calculate the contributions of diverse interactions. Also, a specific structure without hydrophilic microdomain was constructed as comparison to determine the adsorption rate and quantify the diffusion behaviors. On the basis of double-exponential model, the adsorption process can be distinctly divided into three stages, namely film diffusion stage, intralayer diffusion stage, and dynamic equilibrium stage. The adsorption rate was dramatically improved due to the influence of hydrophilic microdomain and participation of hydrogen bonding adsorption. Discussions on adsorption priority were also proposed. The results of surface energy heterogeneity revealed that the hydrophilic microdomain or the hydrogen bonding site was occupied preferentially.

  2. Experimental verification of hydrogen isotope separation by pressure swing adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Kotoh, K. [Faculty of Eng., Kyushu Univ., 744 Moto-oka, Nishi-ku, Fukuoka 819-0395 (Japan); Tanaka, M. [National Inst. for Fusion Science, 322-6 Oroshi-cho, Toki-shi, Gifu 509-5292 (Japan); Nakamura, Y.; Sakamoto, T. [Faculty of Eng., Kyushu Univ., 744 Moto-oka, Nishi-ku, Fukuoka 819-0395 (Japan); Asakura, Y.; Uda, T. [National Inst. for Fusion Science, 322-6 Oroshi-cho, Toki-shi, Gifu 509-5292 (Japan); Sugiyama, T. [Faculty of Eng., Nagoya Univ., Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan)

    2008-07-15

    Focusing on synthetic zeolites that adsorb hydrogen isotopes at liquid N{sub 2} temperature with priority in the order of T{sub 2}, DT, D{sub 2}, HT, HD and H{sub 2}, we have been developing a pressure swing adsorption process system for hydrogen isotope separation. For this purpose, we carried out fundamental experiments of adsorption and desorption of a tracer D{sub 2} in bulk H{sub 2} with zeolite packed-bed columns. In this paper, the results are reported that D{sub 2} is enriched in the adsorbed phase at separation factors near 2.0, flowing through zeolite 5A and 13X packed-beds at 77.4 K. These are in agreement with values predicted from the multi-component equilibrium characteristics. In the gas samples recovered by evacuating the packed-beds, however, D{sub 2} was detected at a relative concentration of 1.20 or 1.32 to that in the feed gas. This lower range results from the isotopic mass effect in kinetic process. That suggests a highly D{sub 2}-enriched residual left during evacuation. This is verified with an unusually high enrichment factor of 6.68 or 9.21 for zeolite 5A or 13X measured in the residual sample desorbed from the packed-bed by heating up to room temperature. (authors)

  3. Thermodynamics of hydrogen adsorption on calcium-exchanged faujasite-type zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Palomino, G.T.; Arean, C.O.; Carayol, M.R.L. [Departamento de Quimica, Universidad de las Islas Baleares, 07122 Palma de Mallorca (Spain); Bonelli, B.; Armandi, M.; Garrone, E. (Dipartimento di Scienza dei Materiali ed Ingegneria Chimica, Politecnico di Torino, 10129 Turin, Italy, and INSTM Unit of Torino Politecnico); Parra, J.B.; Ania, C.O. [CSIC, Instituto Nacional del Carbon, Apdo. 73, E-33080 Oviedo (Spain)

    2009-05-15

    A combination of variable-temperature infrared spectroscopy with volumetric gas adsorption measurements was used to study the thermodynamics of hydrogen adsorption, at a low temperature, on calcium-exchanged zeolites X and Y. Two adsorption regimes were considered: (i) localized adsorption of dihydrogen molecules on Ca{sup 2+} cation sites, and (ii) delocalized hydrogen adsorption following saturation of the Ca{sup 2+} adsorbing centres. For localized adsorption, the corresponding enthalpy change was found to be in the range of -12 to -15 kJ mol{sup -1}, while the isosteric heat of delocalized adsorption was found to be in the range of 4.5-5.5 kJ mol{sup -1}. These experimental results are discussed in the broader context of corresponding data for other alkaline zeolites, with a focus on correlation between adsorption enthalpy and entropy for the localized adsorption regime. (author)

  4. The mechanism of hydrogen sulfide adsorption on fine rubber particle media (FRPM).

    Science.gov (United States)

    Wang, Ning; Park, Jaeyoung; Ellis, Timothy G

    2013-09-15

    A commercial rubber waste product, fine rubber particle media (FRPM), was found to adsorb hydrogen sulfide (H₂S) at 0.12 mg H₂S/g FRPM of adsorption capacity. Since FRPM seems to be an attractive alternative to treat H₂S owing to its economic advantages as well as its physicochemical characteristics, several analyses were conducted to investigate fundamental information, surface properties, and breakthrough characteristics of FRPM as adsorbent. The physical properties of FRPM including composition and surface chemistry were investigated to compare its performance with commonly available commercial H₂S adsorbents such as activated carbon and assess the possible adsorption mechanism. The specific surface area of FRPM was less than 1% of activated carbon. FRPM does not have enough surface area supporting a pure physical adsorption of H₂S because it is particulate in nature with limited porosity. The adsorption of FRPM to remove H₂S was complex mechanism and involved a combination of zinc compounds and carbon black. Copyright © 2013 Elsevier B.V. All rights reserved.

  5. Polanyi Evaluation of Adsorptive Capacities of Commercial Activated Carbons

    Science.gov (United States)

    Monje, Oscar; Surma, Jan M.

    2017-01-01

    Commercial activated carbons from Calgon (207C and OVC) and Cabot Norit (RB2 and GCA 48) were evaluated for use in spacecraft trace contaminant control filters. The Polanyi potential plots of the activated carbons were compared using to those of Barnebey-Cheney Type BD, an untreated activated carbon with similar properties as the acid-treated Barnebey-Sutcliffe Type 3032 utilized in the TCCS. Their adsorptive capacities under dry conditions were measured in a closed loop system and the sorbents were ranked for their ability to remove common VOCs found in spacecraft cabin air. This comparison suggests that these sorbents can be ranked as GCA 48 207C, OVC RB2 for the compounds evaluated.

  6. Tunable Gravimetric and Volumetric Hydrogen Storage Capacities in Polyhedral Oligomeric Silsesquioxane Frameworks.

    Science.gov (United States)

    Deshmukh, Amol; Chiu, Cheng-Chau; Chen, Yun-Wen; Kuo, Jer-Lai

    2016-09-28

    We study the hydrogen adsorption in porous frameworks composed of silsesquioxane cages linked via boron substituted aromatic structures by first-principles modeling. Such polyhedral oligomeric silsesquioxane (POSS) frameworks can be further modified by decorating them with metal atoms binding to the ring structures of the linkers. We have considered Sc- and Ti-doped frameworks which bind H2 via so-called Kubas interaction between hydrogen molecules and transition metal atoms. It will be demonstrated that the maximum H2 gravimetric capacity can be improved to more than 7.5 wt % by using longer linkers with more ring structures. However, the maximum H2 volumetric capacity can be tuned to more than 70 g/L by varying the size of silsesquioxane cages. We are optimistic that by varying the building blocks, POSS frameworks can be modified to meet the targets for the gravimetric and volumetric capacities set by the U.S. Department of Energy.

  7. Bandgap Opening in Graphene Induced by Patterned Hydrogen Adsorption

    DEFF Research Database (Denmark)

    Balog, Richard; Jørgensen, Bjarke; Nilsson, Louis

    2010-01-01

    fermions, and graphene shows ballistic charge transport, turning it into an ideal material for circuit fabrication. However, graphene lacks a bandgap around the Fermi level, which is the defining concept for semiconductor materials and essential for controlling the conductivity by electronic means. Theory......Graphene, a single layer of graphite, has recently attracted considerable attention owing to its remarkable electronic and structural properties and its possible applications in many emerging areas such as graphene-based electronic devices. The charge carriers in graphene behave like massless Dirac...... predicts that a tunable bandgap may be engineered by periodic modulations of the graphene lattice, but experimental evidence for this is so far lacking. Here, we demonstrate the existence of a bandgap opening in graphene, induced by the patterned adsorption of atomic hydrogen onto the Moiré superlattice...

  8. New Carbon-Based Porous Materials with Increased Heats of Adsorption for Hydrogen Storage

    Energy Technology Data Exchange (ETDEWEB)

    Snurr, Randall Q.; Hupp, Joseph T.; Kanatzidis, Mercouri G.; Nguyen, SonBinh T.

    2014-11-03

    . Modeling played an important role throughout the project. For example, we used molecular simulations to determine that the optimal isosteric heat of adsorption (Qst) for maximum hydrogen delivery using MOFs is approximately 20 kJ/mol. If the heat of adsorption is too low, little hydrogen is adsorbed. If the heat of adsorption is too high, it is difficult to recover the hydrogen at the desorption pressure. The results supported the major premise of this project that increasing Qst for MOFs with large surface areas is required to attain current hydrogen storage targets in terms of deliverable capacity.

  9. First Principles Investigation of Hydrogen Physical Adsorption on Graphynes' layers

    CERN Document Server

    Bartolomei, Massimiliano; Giorgi, Giacomo

    2015-01-01

    Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen (H2) on graphene, graphdiyne and graphtriyne molecular prototypes are obtained at the MP2C level of theory. First, a single layer is investigated and it is found that graphynes are more suited than graphene for H2 physical adsorption since they provide larger binding energies at equilibrium distances much closer to the 2D plane. In particular, for graphtriyne a flat minimum located right in the geometric center of the pore is identified. A novel graphite composed of graphtriyne stacked sheets is then proposed and an estimation of its 3D arrangement is obtained at the DFT level of theory. In contrast to pristine graphite this new carbon material allow both H2 intercalation and out-of-plane diffusion by exploiting the larger volume provided by its nanopores. Related H2 binding ...

  10. Final Report: Characterization of Hydrogen Adsorption in Carbon-Based Materials by NMR

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yue; Kleinhammes, Alfred

    2011-07-11

    In support of DOE/EERE's Fuel Cell Technologies Program Hydrogen Sorption Center of Excellence (HSCoE), UNC conducted Nuclear Magnetic Resonance (NMR) measurements that contributed spectroscopic information as well as quantitative analysis of adsorption processes. While NMR based Langmuir isotherms produce reliable H2 capacity measurements, the most astute contribution to the center is provided by information on dihydrogen adsorption on the scale of nanometers, including the molecular dynamics of hydrogen in micropores, and the diffusion of dihydrogen between macro and micro pores. A new method to assess the pore width using H2 as probe of the pore geometry was developed and is based on the variation of the observed chemical shift of adsorbed dihydrogen as function of H2 pressure. Adsorbents designed and synthesized by the Center were assessed for their H2 capacity, the binding energy of the adsorption site, their pore structure and their ability to release H2. Feedback to the materials groups was provided to improve the materials’ properties. To enable in situ NMR measurements as a function of H2 pressure and temperature, a unique, specialized NMR system was designed and built. Pressure can be varied between 10-4 and 107 Pa while the temperature can be controlled between 77K and room temperature. In addition to the 1H investigation of the H2 adsorption process, NMR was implemented to measure the atomic content of substituted elements, e.g. boron in boron substituted graphitic material as well as to determine the local environment and symmetry of these substituted nuclei. The primary findings by UNC are the following: • Boron substituted for carbon in graphitic material in the planar BC3 configuration enhances the binding energy for adsorbed hydrogen. • Arrested kinetics of H2 was observed below 130K in the same boron substituted carbon samples that combine enhanced binding energy with micropore structure. • Hydrogen storage material made from

  11. Effect of texture and surface chemistry on adsorptive capacities of activated carbons for phenolic compounds removal

    Energy Technology Data Exchange (ETDEWEB)

    Ania, C.O.; Parra, J.B.; Pis, J.J. [Instituto Nacional del Carbon INCAR, C.S.I.C., Apartado 73, 33080, Oviedo (Spain)

    2002-06-20

    Three microporous commercial activated carbons (AC) were used for the adsorption of phenol and salicylic acid from aqueous solution. Equilibrium adsorption data were obtained by the bottle-point technique. Long periods of time were needed to reach the equilibrium between the active carbon and the aqueous solution. Adsorptive capacities obtained from the isotherms were calculated following the ASTM 3860 procedure. Carbons with a high oxygen content were found to present lower adsorptive capacities for both phenol and salicylic acid. Column tests were also used for the uptake of phenol and salicylic acid, and adsorptive capacities were calculated from the breakthrough curves. Adsorptive capacities calculated from the breakthrough curves were found to be significantly lower than those evaluated from the equilibrium isotherms.

  12. Gas-phase formaldehyde adsorption isotherm studies on activated carbon: correlations of adsorption capacity to surface functional group density.

    Science.gov (United States)

    Carter, Ellison M; Katz, Lynn E; Speitel, Gerald E; Ramirez, David

    2011-08-01

    Formaldehyde (HCHO) adsorption isotherms were developed for the first time on three activated carbons representing one activated carbon fiber (ACF) cloth, one all-purpose granular activated carbon (GAC), and one GAC commercially promoted for gas-phase HCHO removal. The three activated carbons were evaluated for HCHO removal in the low-ppm(v) range and for water vapor adsorption from relative pressures of 0.1-0.9 at 26 °C where, according to the IUPAC isotherm classification system, the adsorption isotherms observed exhibited Type V behavior. A Type V adsorption isotherm model recently proposed by Qi and LeVan (Q-L) was selected to model the observed adsorption behavior because it reduces to a finite, nonzero limit at low partial pressures and it describes the entire range of adsorption considered in this study. The Q-L model was applied to a polar organic adsorbate to fit HCHO adsorption isotherms for the three activated carbons. The physical and chemical characteristics of the activated carbon surfaces were characterized using nitrogen adsorption isotherms, X-ray photoelectron spectroscopy (XPS), and Boehm titrations. At low concentrations, HCHO adsorption capacity was most strongly related to the density of basic surface functional groups (SFGs), while water vapor adsorption was most strongly influenced by the density of acidic SFGs.

  13. Variable temperature FT-IR studies on hydrogen adsorption on the zeolite (Mg,Na)-Y

    Energy Technology Data Exchange (ETDEWEB)

    Otero Arean, C. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain)]. E-mail: dqueep0@uib.es; Turnes Palomino, G. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain); Llop Carayol, M.R. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain)

    2007-04-30

    Variable-temperature infrared spectroscopy was used for the thermodynamic studies on the adsorption of hydrogen on the zeolite (Mg,Na)-Y. Adsorption renders the H-H stretching mode infrared active, and simultaneous measurement of IR absorbance and hydrogen equilibrium pressure, over a range of temperature, allowed adsorption enthalpy and entropy to be determined. The standard adsorption enthalpy and entropy resulted to be {delta}H{sup o} -18.2({+-}0.8) kJ mol{sup -1} and {delta}S{sup o} = -136({+-}10) J mol{sup -1} K{sup -1}, respectively. The adsorption enthalpy is substantially higher than the hydrogen liquefaction heat, which suggests that magnesium-containing porous materials are potential candidates in the search for suitable adsorbents for reversible hydrogen storage.

  14. The effect of organic molecules adsorption on hydrogen absorption in relation to the hydrogen evolution reaction

    Directory of Open Access Journals (Sweden)

    LJILJANA VRACAR

    2001-12-01

    Full Text Available The competitive adsorption of organic molecules (2,7-naphthalenedisulfonic acid and adsorbed H is of interest in relation to its influence on H absorption into a Pd-Ni electrodeposited alloy. The experimental results, in acid solution, show an enhancement of the coverage of the electrode surface with adosrbed H due to the competitive adsorption of organic molecules that interfere with H atoms, through lateral attractive interactions between the adsorbed species and communal electronic effects, leading supposedly to a decreased probability of H entry into the alloy. Chemisorbed H is, on the other hand, an intermediate in the HER, so the enhancement of the electrode coverage in the presence of co-adsorbed organic molecules promotes the hydrogen evolution reaction.

  15. Hydrogen adsorption over Zeolite-like MOF materials modified by ion exchange

    Energy Technology Data Exchange (ETDEWEB)

    Calleja, G.; Botas, J.A.; Orcajo, M.G. [Department of Chemical and Energy Technology, ESCET, Universidad Rey Juan Carlos, C/Tulipan s/n, 28933 Mostoles, Madrid (Spain); Sanchez-Sanchez, M. [Instituto de Catalisis y Petroleoquimica, CSIC, C/Marie Curie 2, 28049 Madrid (Spain)

    2010-09-15

    Novel porous Zeolite-like metal-organic framework (ZMOF) materials with Rho and Sod topologies are promising adsorbents for hydrogen storage due to their high surface area and, more importantly, to their capacity of being ion-exchanged, potentially changing their affinity for hydrogen. In this work, we have successfully synthesized both Rho and SodZMOF materials, optimizing experimental conditions for scaling-up the procedure already published to produce grams of material. The resultant materials were alkaline-cation-exchanged, widely characterized and finally tested as hydrogen adsorbents. RhoZMOF is converted into an amorphous phase during some of the ion-exchange processes, whereas SodZMOF, whose ion-exchange capacity has not been investigated so far, always maintains its topology for any tested exchange cation and conditions. Additionally, thermogravimetric analyses and thermal treatments followed by in-situ powder X-ray diffraction analysis have evidenced a significantly higher thermal stability of both as-prepared and ion-exchanged SodZMOF materials in comparison to their Rho-structured homologues. Moreover, the thermal stability of the cation-exchanged ZMOF samples improves when methanol is the ion-exchange solvent rather than the reported ethanol-water mixture. Nitrogen and hydrogen adsorption isotherms at 77 K suggested that alkali-exchanged materials have lower affinity for hydrogen than the as-prepared samples compensated by imidazolium ion; however, due to the smaller size of Na{sup +} or Li{sup +} cations, their lower affinity is easily compensated by the inherent increase in surface area and pore volume as exchange degree increases. (author)

  16. High-capacity adsorption of aniline using surface modification of lignocellulose-biomass jute fibers.

    Science.gov (United States)

    Gao, Da-Wen; Hu, Qi; Pan, Hongyu; Jiang, Jiping; Wang, Peng

    2015-10-01

    Pyromellitic dianhydride (PMDA) modified jute fiber (MJF) were prepared with microwave treatment to generate a biosorbent for aniline removal. The characterization of the biosorbent was investigated by SEM, BET and FT-IR analysis to discuss the adsorption mechanism. The studies of various factors influencing the adsorption behavior indicated that the optimum dosage for aniline adsorption was 3g/L, the maximum adsorption capacity was observed at pH 7.0 and the adsorption process is spontaneous and endothermic. The aniline adsorption follows the pseudo second order kinetic model and Langmuir isotherm model. Moreover, the biosorbent could be regenerated through the desorption of aniline by using 0.5M HCl solution, and the adsorption capacity after regeneration is even higher than that of virgin MJF. All these results prove MJF is a promising adsorbent for aniline removal in wastewater. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. Hydrogen storage capacity on Ti-decorated porous graphene: First-principles investigation

    Science.gov (United States)

    Yuan, Lihua; Kang, Long; Chen, Yuhong; Wang, Daobin; Gong, Jijun; Wang, Chunni; Zhang, Meiling; Wu, Xiaojuan

    2018-03-01

    Hydrogen storage capacity on Titanium (Ti) decorated porous graphene (PG) has been investigated using density functional theory simulations with generalized gradient approximation method. The possible adsorption sites of Ti atom on PG and electronic properties of Ti-PG system are also discussed.The results show a Ti atom prefers to strongly adsorb on the center site above the C hexagon with the binding energy of 3.65 eV, and the polarization and the hybridization mechanisms both contribute to the Ti atom adsorption on PG. To avoid a tendency of clustering among Ti atoms, the single side of the PG unit cell should only contain one Ti atom. For the single side of PG, four H2 molecules can be adsorbed around Ti atom, and the adsorption mechanism of H2 molecules come from not only the polarization mechanism between Ti and H atoms but also the orbital hybridization among Ti atom, H2 molecules and C atoms. For the case of double sides of PG, eight H2 molecules can be adsorbed on Ti-decorated PG unit cell with the average adsorption energy of -0.457 eV, and the gravimetric hydrogen storage capacity is 6.11 wt.%. Furthermore, ab inito molecular-dynaics simulation result shows that six H2 molecules can be adsorbed on double sides of unit cell of Ti-PG system and the configuration of Ti-PG is very stable at 300 K and without external pressure, which indicates Ti-decorated PG could be considered as a potential hydrogen storage medium at ambient conditions.

  18. Irreversibility analysis of hydrogen separation schemes in thermochemical cycles. [Condensation, physical absorption, diffusion, physical adsorption, thermal adsorption, and electrochemical separation

    Energy Technology Data Exchange (ETDEWEB)

    Cox, K.E.

    1978-01-01

    Six processes have been evaluated as regards irreversibility generation for hydrogen separation from binary gas mixtures. The results are presented as a series of plots of separation efficiency against the mol fraction hydrogen in the feed gas. Three processes, condensation, physical absorption and electrochemical separation indicate increasing efficiency with hydrogen content. The other processes, physical and thermal adsorption, and diffusion show maxima in efficiency at a hydrogen content of 50 mol percent. Choice of separation process will also depend on such parameters as condition of feed, impurity content and capital investment. For thermochemical cycles, schemes based on low temperature heat availability are preferable to those requiring a work input.

  19. Adsorption Sites of Hydrogen Atom on Pure and Mg-Doped Multi-Walled Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    A. A. Al-Ghamdi

    2012-01-01

    Full Text Available Hydrogen adsorption sites on pure multiwalled carbon nanotube (MWCNT and Mg-doped MWCNTs material system have been investigated using molecular dynamics (MD simulations as well as quantum chemical calculations. Through combining MWCNTs with Mg, the hydrogen adsorption sites energy on this Mg-MWCNTs system is found to be larger than that of the pure MWCNTs. Additionally, it was found that, through Mg-doping, new adsorption sites for hydrogen molecules are created in comparison with undoped nanotubes. It is also found that H atom is preferably adsorbed at every place near magnesium atom.

  20. Chemical Modification on Reactive Dye Adsorption Capacity of Castor Seeds

    Directory of Open Access Journals (Sweden)

    V. Dharmalingam

    2011-01-01

    Full Text Available Abstract: The roles played by four major functional groups (amine, carboxyl, azo, hydroxyl groups in the biomass of castor seeds in adsorption of seven dyes were investigated. These functional groups in castor seeds were chemically modified individually to determine their contribution to the adsorption of ionic dyes. The dyes used were remazol red B, procino yellow, fast green FCF, brilliant cresyl blue, methylene blue, neutral red, red-141. It was found that hydroxyl group inhibited the adsorption of anionic dyes but it was major functional group in the adsorption of cationic dyes, hydroxyl group was important functional group in the adsorption of all seven dyes and the effect of methylation of amino group was not significant on the adsorption of seven dyes.

  1. A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite

    Energy Technology Data Exchange (ETDEWEB)

    Fellah, Mehmet Ferdi, E-mail: mferdi.fellah@btu.edu.tr

    2017-02-01

    Highlights: • Mg-ERI and Ca-ERI clusters have much lower chemical potential and hardness. • Adsorption enthalpies for Mg- and Ca-ERI are importantly greater than the liquefaction enthalpy of hydrogen. • Mg-ERI and Ca-ERI clusters have much HOMO-LUMO gap indicating higher reactivity. • Ca- and Mg-ERI are potential cryoadsorbent materials for hydrogen storage. - Abstract: The molecular hydrogen adsorption was investigated on additional frameworks with earth alkaline metal atoms (Be, Mg and Ca) in 24T ERI zeolite cluster model by means of Density Functional Theory study. HOMO and LUMO energy values, chemical potential, chemical hardness, electronegativity, adsorption energy and adsorption enthalpy values have been calculated in this study. Mg-ERI and Ca-ERI clusters have much lower chemical potentials with much lower adsorption energy values when compared to the value of Be-ERI cluster. Additionally, they are softer than Be-ERI cluster with respect to their lower chemical hardness values. Hydrogen adsorption enthalpy values were computed as −3.6 and −3.9 kJ/mol on Mg-ERI and Ca-ERI clusters, respectively. These adsorption enthalpy values are significantly larger than the enthalpy value of liquefaction for hydrogen molecule. This consequently specifies that Mg-ERI and Ca-ERI zeolite structures which have higher chemical reactivity appear to be a promising candidate cryoadsorbent for hydrogen storage.

  2. Polyaniline-polypyrrole composites with enhanced hydrogen storage capacities.

    Science.gov (United States)

    Attia, Nour F; Geckeler, Kurt E

    2013-06-13

    A facile method for the synthesis of polyaniline-polypyrrole composite materials with network morphology is developed based on polyaniline nanofibers covered by a thin layer of polypyrrole via vapor phase polymerization. The hydrogen storage capacity of the composites is evaluated at room temperature exhibits a twofold increase in hydrogen storage capacity. The HCl-doped polyaniline nanofibers exhibit a storage capacity of 0.46 wt%, whereas the polyaniline-polypyrrole composites could store 0.91 wt% of hydrogen gas. In addition, the effect of the dopant type, counteranion size, and the doping with palladium nanoparticles on the storage properties are also investigated. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Direct measurements of adsorption heats of hydrogen on nano-porous carbons

    Energy Technology Data Exchange (ETDEWEB)

    Akihiko Matsumoto; Kazumasa Yamamoto [Department of Materials Science, Toyohashi University of Technology, Tempaku-cho, Toyohashi 441-8580, (Japan); Tomoyuki Miyata [Osaka Science and Technology Center, 8-4, Utsubohommachi 1 Chome, Nishi-ku, Osaka 550-0004, (Japan)

    2005-07-01

    Since a exciting report of hydrogen storage in single-walled carbon nano-tubes by Dillon and his colleagues, nano-porous carbon materials, such as carbon nano-tubes, carbon nano-horns and micro-porous activated carbon, have attracted considerable attention as hydrogen storage materials. Adsorption plays a predominating role in the hydrogen storage process on solid surfaces. The adsorption is a spontaneous process, which is caused by interaction between gas molecules and surface, hence, it is always exothermic process and observed as adsorption heats. For this reason, direct measurement of the adsorption heats by adsorption micro-calorimetry would provide quantitative information on the strength of adsorption interaction and the adsorption mechanism. However, the adsorption amounts of hydrogen on carbon materials are far less than those of condensable vapors near room temperature due to low critical temperature of hydrogen (33.2 K), therefore, the adsorption heats can not be determined accurately at conventional measurement conditions near room temperature and the atmospheric pressure. This contribution reports the calorimetric characterization of hydrogen adsorption on nano-porous carbon materials at low temperature and high-pressure conditions. The high-pressure adsorption apparatus consists of a volumetric adsorption line connected to a twin-conduction type microcalorimeter. Activated carbon fibers (ACF, Ad'all Co.) of different micro-pore sizes (Table 1) were used as model adsorbents. Each ACF has slit-shaped micropores of uniform size. The adsorption isotherms and differential heats of adsorption at high-pressure region from 0 to 10 MPa were simultaneously measured at isothermal condition from 203 to 298 K. The adsorption isotherms on ACF were of Henry type regardless of adsorption temperature and pore width; the uptakes increased linearly with equilibrium pressure. The adsorption isotherm at lower sorption temperature tended to show higher sorptivity. The

  4. Direct measurements of adsorption heats of hydrogen on nano-porous carbons

    Energy Technology Data Exchange (ETDEWEB)

    Akihiko, Matsumoto; Kazumasa, Yamamoto [Toyohashi Univ. of Technology, Dept. of Materials Science, Tempaku-cho, Toyohashi (Japan); Tomoyuki, Miyata [Osaka Science and Technology Center, Nishi-ku, Osaka (Japan)

    2005-07-01

    Since a exciting report of hydrogen storage in single-walled carbon nano-tubes by Dillon and his colleagues [1], nano-porous carbon materials, such as carbon nano-tubes, carbon nano-horns and micro-porous activated carbon, have attracted considerable attention as hydrogen storage materials. Adsorption plays a predominating role in the hydrogen storage process on solid surfaces. The adsorption is a spontaneous process, which is caused by interaction between gas molecules and surface, hence, it is always exothermic process and observed as adsorption heats. For this reason, direct measurement of the adsorption heats by adsorption microcalorimetry would provide quantitative information on the strength of adsorption interaction and the adsorption mechan However, the adsorption amounts of hydrogen on carbon materials are far less than those of condensable vapors near room temperature due to low critical temperature of hydrogen (33.2 K), therefore, the adsorption heats can not be determined accurately at conventional measurement conditions near room temperature and the atmospheric pressure. This contribution reports the calorimetric characterization of hydrogen adsorption on nano-porous carbon materials at low temperature and high-pressure conditions. The high-pressure adsorption apparatus consists of a volumetric adsorption line connected to a twin-conduction type microcalorimeter. Activated carbon fibers (ACF, Ad'all Co.) of different micropore sizes (Table 1) were used as model adsorbents. Each ACF has slit-shaped micropores of uniform size [2]. The adsorption isotherms and differential heats of adsorption at high-pressure region from 0 to 10 MPa were simultaneously measured at isothermal condition from 203 to 298 K. The adsorption isotherms on ACF were of Henry type regardless of adsorption temperature and pore width; the uptakes increased linearly with equilibrium pressure. The adsorption isotherm at lower sorption temperature tended to show higher sorptivity

  5. Low temperature heat capacity of lutetium and lutetium hydrogen alloys

    Energy Technology Data Exchange (ETDEWEB)

    Thome, David Keith [Iowa State Univ., Ames, IA (United States)

    1977-10-01

    The heat capacity of high purity electrotransport refined lutetium was measured between 1 and 20°K. Results for thetaD were in excellent agreement with theta values determined from elastic constant measurements. The heat capacity of a series of lutetium-hydrogen solid solution alloys was determined and results showed an increase in γ to about 11.3 mJ/g-atom-K2 for hydrogen content increasing from zero to about one atomic percent. Above one percent hydrogen γ decreased with increasing hydrogen contents. The C/T data showed an increase with temperature decreasing below about 2.5°K for samples with 0.1 to 1.5 atomic percent hydrogen. This accounts for a large amount of scatter in thetaD versus hydrogen content in this range. The heat capacity of a bulk sample of lutetium dihydride was measured between 1 and 20°K and showed a large increase in thetaD and a large decrease in ..gamma.. compared to pure lutetium.

  6. Charge Modulation in Graphitic Carbon Nitride as a Switchable Approach to High-Capacity Hydrogen Storage.

    Science.gov (United States)

    Tan, Xin; Kou, Liangzhi; Tahini, Hassan A; Smith, Sean C

    2015-11-01

    Electrical charging of graphitic carbon nitride nanosheets (g-C4 N3 and g-C3 N4 ) is proposed as a strategy for high-capacity and electrocatalytically switchable hydrogen storage. Using first-principle calculations, we found that the adsorption energy of H2 molecules on graphitic carbon nitride nanosheets is dramatically enhanced by injecting extra electrons into the adsorbent. At full hydrogen coverage, the negatively charged graphitic carbon nitride achieves storage capacities up to 6-7 wt %. In contrast to other hydrogen storage approaches, the storage/release occurs spontaneously once extra electrons are introduced or removed, and these processes can be simply controlled by switching on/off the charging voltage. Therefore, this approach promises both facile reversibility and tunable kinetics without the need of specific catalysts. Importantly, g-C4 N3 has good electrical conductivity and high electron mobility, which can be a very good candidate for electron injection/release. These predictions may prove to be instrumental in searching for a new class of high-capacity hydrogen storage materials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Hydrogen transfer on USY zeolites during gas oil cracking: Influence of the adsorption characteristics of the zeolite catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Corma, A.; Faraldos, M.; Martinez, A.; Mifsud, A. (CSIC, Madrid (Spain))

    1990-04-01

    In this work, the hydrogen transfer activity of two series of HY zeolites dealuminated by steam and by SiCl{sub 4} (24.47-24.24 {angstrom} unit cell) has been measured from the butene/butane ratio in the products obtained during the cracking of a vacuum gas oil at 756 K. With the steam-dealuminated zeolites, a sharp decrease in the ratio of hydrogen transfer to cracking is observed when the number of Al atoms per unit cell falls below 10. On the other hand, in samples dealuminated by SiCl{sub 4}, this ratio changes very little with dealumination. These results cannot be explained assuming the need for adjacent acid sites for the hydrogen transfer. The authors have found, by adsorption measurements of n-butane and 1-butene, that the changes in the relative rates of bimolecular (hydrogen transfer) to monomolecular (cracking) reactions, observed with dealuminated HY zeolites, can be explained by the changes in the adsorption capacity and adsorption selectivity which occur on zeolites dealuminated at different levels by different dealumination procedures, and which are due to changes in the electric fields inside the pores.

  8. Evaluation of adsorption capacity of acetaminophen on activated ...

    African Journals Online (AJOL)

    pseudo first order kinetic model when compared with intra-particle diffusion model with R2 values of 0.991 in pH 6.5 for the acetaminophen adsorption via powdered activated charcoal, thus reflecting high correlation coefficients. This model suggests that physisorption is the rate controlling mechanism via which adsorption.

  9. High specific energy, high capacity nickel-hydrogen cell design

    Science.gov (United States)

    Wheeler, James R.

    1993-01-01

    A 3.5 inch rabbit-ear-terminal nickel-hydrogen cell was designed and tested to deliver high capacity at steady discharge rates up to and including a C rate. Its specific energy yield of 60.6 wh/kg is believed to be the highest yet achieved in a slurry-process nickel-hydrogen cell, and its 10 C capacity of 113.9 AH the highest capacity yet of any type in a 3.5 inch diameter size. The cell also demonstrated a pulse capability of 180 amps for 20 seconds. Specific cell parameters and performance are described. Also covered is an episode of capacity fading due to electrode swelling and its successful recovery by means of additional activation procedures.

  10. Low pressure adsorption of hydrogen on carbon nanostructures; Adsorption d'hydrogene a basse pression sur des nanostructures de carbone

    Energy Technology Data Exchange (ETDEWEB)

    Melancon, E.; Benard, P. [Universite du Quebec a Trois-Rivieres, Institut de recherche sur l' hydrogene, Trois-Rivieres, Quebec (Canada)

    2000-05-01

    Although hydrogen is one of the most efficient fuel per unit of mass, its low density per unit volume requires high pressure gaseous storage or cyrogenic storage in liquid form for practical applications. A promising technique to reduce the pressure requirements for gaseous storage is to use the adsorption properties of carbon materials. However, physisorption of hydrogen on activated carbon requires operating temperatures of the order of 77K and a proper densification of the carbon to exhibit appreciable gains over compression. Large absorbed densities of hydrogen have been reported on carbon nanostructures such as nanotubes and nanofibers, at or near room temperature. Adsorption storage of hydrogen using such carbon materials may therefore be possible at much higher temperatures than activated carbon. The precise mechanisms that could explain the large adsorbed densities is still not understood. Although physiosorption does not appear to be sufficient to explain by itself the large reported values of the adsorption density of nanotubes and nanofibers, it is interesting to study its contribution to the absorbed density and to compare it to other carbon structures such as activated carbon, particularly in view of the controversy surrounding the actual values of the absorbed density in carbon nanostructures. In this work, we will study the adsorption isotherms of hydrogen on caped and uncaped carbon nanotubes and nanotube ropes in the limit of Henry's Law by calculating the second virial coefficient for gas solid interaction and compare them to layered carbon structures.

  11. Finite-temperature hydrogen adsorption and desorption thermodynamics driven by soft vibration modes.

    Science.gov (United States)

    Woo, Sung-Jae; Lee, Eui-Sup; Yoon, Mina; Kim, Yong-Hyun

    2013-08-09

    It has been widely accepted that enhanced dihydrogen adsorption is required for room-temperature hydrogen storage on nanostructured porous materials. Here we report, based on results of first-principles total energy and vibrational spectrum calculations, finite-temperature adsorption and desorption thermodynamics of hydrogen molecules that are adsorbed on the metal center of metal-porphyrin-incorporated graphene. We have revealed that the room-temperature hydrogen storage is achievable not only with the enhanced adsorption enthalpy, but also with soft-mode driven vibrational entropy of the adsorbed dihydrogen molecule. The soft vibration modes mostly result from multiple orbital coupling between the hydrogen molecule and the buckled metal center, for example, in Ca-porphyrin-incorporated graphene. Our study suggests that the current design strategy for room-temperature hydrogen storage materials should be modified with explicitly taking the finite-temperature vibration thermodynamics into account.

  12. Preparation of Graphene via Thermal Reduction and Its Adsorption Capacity for Heavy Metal Pb2+

    Directory of Open Access Journals (Sweden)

    WANG Yan-chun

    2017-10-01

    Full Text Available Graphene(GR was obtained by reduced graphite oxide(GO by instantaneous heating. Thermal reduced graphene was used to adsorb heavy metal Pb2+ ions in water to study the effect of adsorption time and pH value on the adsorption. The results show that the pH value greatly affects the adsorption capacity of graphene. When pH value is higher than 7, the adsorption capacity obviously increases. And the equilibrium reaches within five minutes. The analysis by scanning electron microscope (SEM and transmission electron microscope (TEM shows that graphene flake is very thin and with less layers. Experimental data are fitted by Langmuir and Freundlich adsorption isotherms model. According to the Langmuir adsorption isotherms model, the maximum theoretical adsorption capacity of Pb2+ is 86.5mg/g, the correlation coefficient R2 is 0.9982, and Langmuir constant KL is equal to 10.7. The Langmuir model agrees well with experimental data. It demonstrates that the adsorption reaction is a fast single molecular layer chemical process. The adsorption kinetics is better fitted to the pseudo-second-order kinetic model.

  13. Capacity recovery after storage negatively precharged nickel hydrogen cells

    Science.gov (United States)

    Lowery, John E.

    1993-01-01

    Tests were conducted to investigate the recovery of capacity lost during open circuit storage of negatively precharged nickel hydrogen batteries. Four Eagle Picher RNH-90-3 cells were used in the tests. Recovery procedures and test results are presented in outline and graphic form.

  14. Effect of an acetylene bond on hydrogen adsorption in diamond-like carbon allotropes: from first principles to atomic simulation.

    Science.gov (United States)

    Wu, Xuanjun; Li, Lei; Fang, Tiange; Wang, YeTong; Cai, Weiquan; Xiang, Zhonghua

    2017-03-29

    By inserting an acetylene bond into the organic linkers of porous materials, hydrogen storage can be significantly enhanced; however, the mechanism of this enhancement remains elusive. Herein, we developed a new diamond-like carbon allotrope (referred as diamond-like diacetylene a.k.a. DDA) with medium pores constructed by inserting -C[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C- ligands into the -C-C- bonds of diamond. The structural, mechanical, and electrical properties, as well as hydrogen storage capacities were investigated for this novel material using density functional theory and Monte Carlo simulations. The optimized geometry of DDA shows a high surface area and free pore volume of ca. 5498.76 m2 g-1 and 2.0486 m3 g-1, respectively. DDA also exhibits structural stability and special electronic properties. Interestingly, DDA exhibits exceptional gravimetric hydrogen storage capacity as well as volumetric one. The excess gravimetric and volumetric H2 uptakes at 77 K and 2.0 MPa hit a maximum of 14.12 wt% and 603.35 cm3 (STP) cm-3, respectively, which substantially exceeds those previously reported for MOF or PAF materials. Even at 243 K and 12 MPa, the total gravimetric H2 uptake of DDA reaches 5.38 wt%. To the best of our knowledge, DDA is one of porous materials with the maximum physical hydrogen uptake. It is also one of the few materials that can be close to meeting hydrogen storage target of the US department of energy at room temperature. Significantly, DDA shows the deliverable hydrogen storage capacity up to 5.28 wt% at room temperature. Through analyzing the effect of the acetylene position in the DLCAs on their hydrogen storage capacities, we found that the high hydrogen adsorption performance of DDA is mainly attributed to its high surface area, large number of adsorption sites, and appropriate binding energy. In summary, the newly developed DDA is a promising candidate for hydrogen storage and provides a new possibility for

  15. Influence of metal doping of a MOF-74 framework on hydrogen adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Botas, J.A.; Calleja, G.; Orcajo, M.G. [Rey Juan Carlos Univ., Madrid (Spain). Dept. of Chemical and Energy Technology; Sanchez-Sanchez, M. [CSIC, Madrid (Spain). Inst. de Catalisis y Petroleoquimica

    2010-07-01

    Microporous Metal-Organic Framework (MOF) adsorbents are considered an interesting option for hydrogen storage. Due to their porous nature and unusually high surface areas, these materials show an exceptional H{sub 2} uptake. Unfortunately, their interaction with H{sub 2} molecules is weak, so cryogenic temperatures are required to reach competitive H{sub 2} storage capacities. In this sense, the presence of coordinatively unsaturated and exposed metal centers in some MOF frameworks could increase the affinity for H{sub 2} through stronger metal-H{sub 2} interactions. In this preliminary work, the effect of doping a Zn{sup 2+}-MOF-74 framework with Co{sup 2+}, Cu{sup 2+} and Mg{sup 2+} on its adsorption properties for H{sub 2} has been studied. Characterization studies suggest that the samples prepared have actually the MOF-74 structure, in which the different tested heteroatom ions have been successfully incorporated. The differences in H{sub 2} adsorption at 77 K and 87 K between the MOF-74 samples doped with the mentioned divalent metal ions were discussed as a function of their free pore volume and amount of metal incorporation. (orig.)

  16. Microstructure and low-temperature hydrogen storage capacity of ball-milled graphite

    Energy Technology Data Exchange (ETDEWEB)

    Hentsche, Melanie; Hermann, Helmut; Lindackers, Dirk [Leibniz-Institute for Solid State and Materials Research IFW Dresden, PF 270116, D-01171 Dresden (Germany); Seifert, Gotthard [Technical University Dresden, Institute of Physical Chemistry and Electrochemistry, D-01062 Dresden (Germany)

    2007-07-15

    Hydrogen adsorption in ball-milled graphite is investigated in the low temperature range from 110 to 35 K and at pressures up to 20 MPa. The adsorption data are compared to the results of detailed quantitative microstructural analyses of the samples used for the adsorption experiments. The amount of hydrogen adsorbed at temperatures well below 77 K exceeds considerably that what is expected from adsorption on plane graphitic planes. The results can be explained assuming the following mechanisms: (i) adsorption in trapping states on plane surfaces at and below 110 K; (ii) adsorption in small micropores with diameter of less than 1 nm at 77 K and pressure of 10 MPa, and (iii) multilayer adsorption in mesopores at temperatures from 35 to 40 K and pressure of 2 MPa. The effects observed in the low temperature range are reversible and make the investigated material interesting as a supporting component for liquid hydrogen storage systems. (author)

  17. Efficient removal and highly selective adsorption of Hg2+ by polydopamine nanospheres with total recycle capacity

    Science.gov (United States)

    Zhang, Xiulan; Jia, Xin; Zhang, Guoxiang; Hu, Jiamei; Sheng, Wenbo; Ma, Zhiyuan; Lu, Jianjiang; Liu, Zhiyong

    2014-09-01

    This study reported a new method for efficient removal of Hg2+ from contaminated water using highly selective adsorptive polydopamine (PDA) nanospheres, which were uniform and had a small diameter (150-200 nm). The adsorption isotherms, kinetics, thermodynamics were investigated. Also, the effects of ionic strength, co-existing ions on removing ability of PDA nanospheres for Hg2+ were studied. Adsorption of Hg2+ was very fast and efficient as adsorption equilibrium was completed within 4 h and the maximum adsorption capacities were 1861.72 mg/g, 2037.22 mg/g, and 2076.81 mg/g at 298 K, 313 K, and 328 K respectively, increasing with increasing of temperature. The PDA nanospheres exhibited highly selective adsorption of Hg2+ and had a total desorption capacity of 100% in hydrochloric acid solution, pH 1. The results showed that the structure of PDA nanospheres remained almost unchanged after recycling five times. Furthermore, X-ray photoelectron spectroscopy (XPS) was employed to determine the elements of PDA nanospheres before and after Hg2+ adsorption. Considering their efficient and highly Hg2+ selective adsorption, total recycle capacity, and high stability, PDA nanospheres will be feasible in a number of practical applications.

  18. Adsorption Capacity and Mechanism of Expanded Graphite for Polyethylene Glycol and Oils

    Directory of Open Access Journals (Sweden)

    Xiu-Yan Pang

    2010-01-01

    Full Text Available Expanded graphite (EG shows higher adsorption capacity for oils such as salad oil and SD300 oil than polyethylene glycol (PEG with different MW (4000, 10000, 20000. To illustrate their different adsorption mechanism, adsorption capacities of EG for these pollutants are firstly detected. And then stepwise adsorption for oils is carried out with EG which has been saturated first by PEG with different MW. Then difference between stepwise adsorbance of oil is checked with deviation analysis. Scanning electronic microscopy (SEM analysis is used to show structure difference of EG adsorbed different adsorbates. It is testified adsorption isotherms of PEG are all type I, PEG molecules lay flat on EG surface and equilibrium adsorbance decrease with the increase of PEG MW. Adsorbance for SD 300 oil and salad oil can reach 131.3 g/g and 127.8 g/g respectively. Deviation analysis for stepwise adsorbance of oil shows no statistical significance. EG saturated firstly by PEG, still has an average adsorption capacity of 98 g/g for SD300 oil and 85 g/g for salad oil and it does not change with the initial PEG concentration. SEM photos illustrate the adsorption of oil on EG is mainly filling. In the adsorption of PEG water solution, there is severe breakage of the V-type pore and shrinkage of the particle.

  19. Humic acid provenance influence to the adsorption capacity in uranium and thorium removal

    Science.gov (United States)

    Prasetyo, E.

    2018-01-01

    It is common knowledge that humic acid is organic compound without certain chemical composition since it is derived from different organic materials. Further this raises question whether the different humic acid sample used could lead to different adsorbent properties e.g. adsorption capacity. To address the problem, this paper is aimed to clarify the relation between the provenances of humic acid and synthesized adsorbent properties especially adsorption capacities by quantitative and qualitative functional groups determination including discussion on their effect to the metal ion adsorption mechanism using three humic acid samples. Two commercial samples were derived from recent compost while the other extracted from tertiary carbonaceous mudstone strata.

  20. Structural properties and adsorption capacity of holocellulose aerogels synthesized from an alkali hydroxide-urea solution

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, Gu-Joong; Kim, Dae-Young; Hwang, Jae-Hyun; Kang, Joo-Hyon [Dongguk University, Seoul (Korea, Republic of)

    2014-05-15

    A tulip tree was used to synthesize a holocellulose aerogel from an aqueous alkali hydroxide-urea solution with the substitution of an organic solvent followed by freeze-drying. For comparison, the synthesized holocellulose aerogels were divided into two groups according to the source of the hydrogel, an upper suspended layer and a bottom concentrated layer of the centrifuged solution of cellulose and NaOH/urea solvents. We investigated the effects of the temperature of the pre-cooled NaOH/urea solution (i.e., dissolution temperature) on the pore structure and the adsorption capacity of the holocellulose aerogel. A nano-fibrillar network structure of the holocellulose aerogel was observed, with little morphological difference in pore structure for different dissolution temperatures. Both micropores and mesopores were observed in the holocellulose aerogel. The specific surface area of the holocellulose aerogel was generally greater at lower dissolution temperatures. In a series of adsorption tests using methylene blue, the holocellulose aerogel showed the greatest adsorption capacity at the lowest dissolution temperature tested ( -2 .deg. C). However, the dissolution temperature generally had little effect on the adsorption capacity. The holocellulose aerogel produced from the upper suspended layer of the centrifuged hydrogel solution showed a greater porosity and adsorption capacity than the one produced from the bottom concentrated layer. Overall, the aerogel made by utilizing a delignified tulip tree display a high surface area and a high adsorption property, indicating its possible application in eco-friendly adsorption materials.

  1. Estimation of the type of adsorption, sorbent saturation capacities ...

    African Journals Online (AJOL)

    , relating to the heat of sorption (between 355 to 793 KJ/mol). The R-D model provided the mean free energy values as ED = 0.717-2.254 KJ/mol, which were indication of physical adsorption (ED<8 KJ/mol). The Gibbs free energy from kinetics ...

  2. A new methodology to evaluate adsorption capacity on nanomaterials

    Energy Technology Data Exchange (ETDEWEB)

    Antilén, Mónica, E-mail: mantilen@uc.cl; Amiama, Fernanda; Otaiza, Marco; Armijo, Francisco [Pontificia Universidad Católica de Chile, Facultad de Química (Chile); Escudey, Mauricio; Pizarro, Carmen; Arancibia-Miranda, Nicolás [Universidad de Santiago de Chile, Facultad de Química y Biología (Chile)

    2015-05-15

    Nanomaterials preparation has undergone great development in recent years, with important applications. The adsorbent properties of these nanomaterials cannot be always done using batch studies, because the nanometric particle size often hinders its physical separation, and this may affect the conclusions regarding adsorption studies. A new and simple method was developed, based on electrochemical measurements. For the validation process, synthetic alumina was used as adsorbent with copper solutions. The solid/solution ratio was kept constant in both the electrochemical and batch methods, optimizing in each case the adsorption equilibration time. Peak current versus Cu{sup 2+} concentration linearity was assessed from voltammograms. The electrochemical adsorption was accomplished utilizing cyclic voltammetry before and after the addition of the adsorbent. The amount of sorbed element was determined from the difference between the amount of Cu{sup 2+} added and that present in solution at equilibrium. The Langmuir, Freundlich, and Langmuir–Freundlich models were used to fit the experimental data obtained by both methods. The results of the electrochemical methodology have precision and accuracy statistically comparable to those obtained with the batch method. The electrochemical technique has the advantage of shorter adsorbent/adsorbate equilibration times than batch and do not require physical separation, allowing the adsorption on the imogolite to be established.

  3. Adsorption of hydrogen in Scandium/Titanium decorated nitrogen doped carbon nanotube

    Energy Technology Data Exchange (ETDEWEB)

    Mananghaya, Michael, E-mail: mikemananghaya@gmail.com [De La Salle University, 2401 Taft Ave, 0922, Manila (Philippines); DLSU STC Laguna Boulevard, LTI Spine Road Barangays Biñan and Malamig, Biñan City, Laguna (Philippines); DOST-ASTHRDP, PCIEERD, Gen. Santos Ave., Bicutan, Taguig City 1631 (Philippines); Belo, Lawrence Phoa; Beltran, Arnel [De La Salle University, 2401 Taft Ave, 0922, Manila (Philippines); DLSU STC Laguna Boulevard, LTI Spine Road Barangays Biñan and Malamig, Biñan City, Laguna (Philippines)

    2016-09-01

    Nitrogen doped Carbon Nanotube with divacancy (4ND-CN{sub x}NT) that is decorated with Scandium and Titanium as potential hydrogen storage medium using the pseudo potential density functional method was investigated. Highly localized states near the Fermi level, which are derived from the nitrogen defects, contribute to strong Sc and Ti bindings, which prevent metal aggregation and improve the material stability. A detailed Comparison of the Hydrogen adsorption capability with promising system-weight efficiency of Sc over Ti was elucidated when functionalized with 4ND-CN{sub x}NT. Finally, the (Sc/4ND){sub 10}-CN{sub x}CNT composite material has a thermodynamically favorable adsorption and consecutive adsorption energy for ideal reversible adsorption and desorption of hydrogen at room temperature such that it can hold at least 5.8 wt% hydrogen molecules at the LDA and GGA level. - Highlights: • Carbon Nanotube with divacancy (4ND-CN{sub x}NT) decorated with Sc and Ti. • Nitrogen defects, contribute to strong Sc and Ti bindings. • H{sub 2} and (Sc/4ND){sub 10}-CN{sub x}CNT has a favorable adsorption. • 5.8 wt% adsorption at the LDA and GGA level.

  4. Adsorption of hydrogen on clean and modified magnesium films

    DEFF Research Database (Denmark)

    Johansson, Martin; Ostenfeld, Christopher Worsøe; Chorkendorff, Ib

    2006-01-01

    The sticking of hydrogen on 400 A thick magnesium films, grown under ultrahigh vacuum conditions, have been measured under conditions relevant for hydrogen storage, i.e., elevated temperatures and pressures. A model which describes the hydrogenation and desorption kinetics of the pure magnesium f...

  5. Dynamic Capacity and Delivery Performance of Adsorbed Hydrogen Tank Technology

    Science.gov (United States)

    Knight, Ernest; Gillespie, Andrew; Stalla, David; Prosniewski, Matthew; Smith, Adam; Pfeifer, Peter

    In an effort to reduce our carbon footprint and decrease our dependency on a finite fuel supply, mankind has been taking steps towards alternative fuel sources. One of the ideal fuel sources worth striving towards is hydrogen. Combusting hydrogen only produces water vapor and hydrogen is incredibly abundant. The largest hurdle of using hydrogen is the storage of the gas itself. Relying solely on compressing the gas requires large heavy gas cylinders for storage. The amount of gas stored at a given pressure can be greatly increased through the use of adsorbent materials. The nanoporous carbon powder we have used has achieved a gravimetric storage capacity of 31 g H2/kg C and a volumetric storage capacity of 8.7 g H2/L at room temperature and 100 bar. This was measured on our 5.3 L tank filled with our adsorbent material. This powder was able to be packed into the tank in such a way that we achieved a packing fraction of 0.63, which reflects the packing of random close packed spheres. We have used monoliths made from these powders to study the storage capabilities as well as the dynamic filling and discharging performance of our tank. With these monoliths, we are able to obtain a packing fraction of 0.96. We have also been able to measure gravimetric storage capacity of 20.4 g H2/kg C and a volumetric storage capacity of 11 g H2/L at 195 K and 50 bar on these monoliths. We hope to measure more of this 195 K isotherm as well as thorough isotherm and filling data at 273 K and 296 K.

  6. Adsorption Capacity of Chitosan Beads in Toxic Solutions

    OpenAIRE

    P. Setthamongkol; J. Salaenoi

    2012-01-01

    The efficiency of chitosan beads processed from 4 marine animal shells; white leg shrimp (Litopenaeus vannamei), mud crab (Scylla sp.), horseshoe crab (Carcinoscorpius rotundicauda), and cuttlefish bone (Sepia sp.), for the adsorption experiments of ammonia and formaldehyde were investigated. The porosities of chitosan from the shells looked like beads were distinctly examined under SEM. The original pores of those shells on the surface areas compose of evenly fine pores....

  7. Influence of hydrogen bond accepting ability of anions on the adsorption performance of ionic liquid surface molecularly imprinted polymers.

    Science.gov (United States)

    Zhu, Guifen; Gao, Xia; Wang, Xiaolong; Wang, Jianji; Fan, Jing

    2018-01-12

    To illuminate the influence mechanism of anionic structure of ionic liquids (ILs) on the adsorption performance of surface molecularly imprinted polymers (MIPs), in this work, six newly designed MIPs were prepared on the surface of amino-poly(styrene-divinylbenzene) particles by using imidazolium ILs with the same cation [C 4 mim] + but different anions (Cl, CH 3 SO 3 , PF 6 , BF 4 , C 4 F 7 O 2 , C 4 F 9 SO 3 ) as template molecules, methacrylic acid as functional monomer, and ethylene dimethacrylate as cross-linker. The resulting MIP materials were characterized by IR and SEM, and the influence of hydrogen bond accepting ability of anions on the adsorption performance of the MIPs for the ILs was investigated in acetonitrile. It was found that adsorption capacity of the MIPs towards the ILs decreased in the order MIP [C4mim][Cl]  > MIP [C4mim][C4F7O2]  ≥ MIP [C4mim][BF4] and MIP [C4mim][CH3SO3]  > MIP [C4mim][C4F9SO3]  > MIP [C4mim][PF6] , which is in good agreement with the ability of anions of the ILs to form hydrogen bonds. Ultraviolet, 1 H-NMR and 35 Cl-NMR spectroscopy was then used to study the interactions of anions of the ILs with the functional monomer. It was found that the hydrogen bond interaction between anions of the ILs and acidic proton of the functional monomer was the main driving force for the high adsorption selectivity of the imprinted polymers, and the stronger hydrogen bond interaction indicates higher binding capacity and higher selectivity of the polymers towards the ILs. It was also verified that the ILs with stronger hydrogen bond accepting ability of anions could be selectively extracted by the corresponding IL-MIPs. These results may provide new insight into the recognition mechanism of MIPs for ILs, and are also useful for the rational design of this new class of imprinting materials. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Correlation and prediction of adsorption capacity and affinity of aromatic compounds on carbon nanotubes.

    Science.gov (United States)

    Wu, Wenhao; Yang, Kun; Chen, Wei; Wang, Wendi; Zhang, Jie; Lin, Daohui; Xing, Baoshan

    2016-01-01

    Adsorption of 22 nonpolar and polar aromatic compounds on 10 carbon nanotubes (CNTs) with various diameters, lengths and surface oxygen-containing group contents was investigated to develop predictive correlations for adsorption, using the isotherm fitting of Polanyi theory-based Dubinin-Ashtakhov (DA) model. Adsorption capacity of aromatic compounds on CNTs is negatively correlated with melting points of aromatic compounds, and surface oxygen-containing group contents and surface area ratios of mesopores to total pores of CNTs, but positively correlated with total surface area of CNTs. Adsorption affinity is positively correlated with solvatochromic parameters of aromatic compounds, independent of tube lengths and surface oxygen-containing group contents of CNTs, but negatively correlated with surface area ratios of mesopores to total pores of CNTs. The correlations of adsorption capacity and adsorption affinity with properties of both aromatic compounds and CNTs clearly have physical significance, can be used successfully with DA model to predict adsorption of aromatic compounds on CNTs from the well-known physiochemical properties of aromatic compounds (i.e., solvatochromic parameters, melting points) and CNTs (i.e., surface area and total acidic group contents), and thus can facilitate the environmental application of CNTs as sorbents and environmental risk assessment of both aromatic contaminants and CNTs. Copyright © 2015 Elsevier Ltd. All rights reserved.

  9. Assembly of robust and porous hydrogen-bonded coordination frameworks: isomorphism, polymorphism, and selective adsorption.

    Science.gov (United States)

    Jiang, Ji-Jun; Pan, Mei; Liu, Jun-Min; Wang, Wei; Su, Cheng-Yong

    2010-11-01

    By using the tripodal ligand ntb (tris(benzimidazole-2-ylmethyl)amine) and lanthanide nitrate, three isomorphous series of coordination frameworks of the general formula [Ln(ntb)(NO(3))(3)]·solvents (series 1: monoclinic C2/c, Ln = Gd(3+) and Yb(3+); series 2: hexagonal P3(1)/c, Ln = Nd(3+), Eu(3+), Gd(3+), and Er(3+); series 3, cubic Pa3̅, Ln = Gd(3+) and Er(3+); solvent = H(2)O or CH(3)OH) have been assembled and characterized with IR, elemental analyses, and single crystal and powder X-ray diffraction methods. In all isomorphous complexes, analogous [Ln(ntb)(NO(3))(3)] coordination monomers of the same structure act as the building blocks to be assembled via hydrogen bonds into three-dimensional (3D) frameworks. So the complexes of the same lanthanide ion (for example, the Gd(3+) ion) from three isomorphous series form polymorphs, for example, monoclinic polymorph 1-Gd, hexagonal polymorph 2-Gd, and cubic polymorph 3-Gd. The single-crystal analyses revealed that the polymorphism was related to different fashions of hydrogen bonding interactions, which was caused by different crystallization conditions, leading to the formation of different 3D hydrogen-bonded frameworks showing distinct porous and topological structures. The monoclinic and hexagonal crystals contain 1D channels, while the cubic crystal is nonporous. The thermogravimetric analyses indicated that all polymorphic crystals have high thermal stability against the removal of guest molecules, and the robust porosity of the hexagonal crystals has been verified by temperature-dependent single-crystal-to-single-crystal measurements upon guest removal/uptake. The solvents adsorption study disclosed that the porous frameworks show high selectivity of benzene against toluene and xylene, while the gas adsorption measurements indicated a moderate H(2), CO(2), and MeOH storage capacity in contrast to low N(2) uptake. The solid-state photoluminescence of the Eu(3+) and Nd(3+) complexes in the near-infrared and

  10. Hydrogen and oxygen adsorption stoichiometries on silica supported ruthenium nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Berthoud, Romain; Delichere, Pierre; Gajan, David; Lukens, Wayne; Pelzer, Katrin; Basset, Jean-Marie; Candy, Jean-Pierre; Coperet, Christophe

    2008-12-01

    Treatment under H{sub 2} at 300 C of Ru(COD)(COT) dispersed on silica yields 2 nm ruthenium nanoparticles, [Ru{sub p}/SiO{sub 2}], according to EXAFS, HRTEM and XPS. H{sub 2} adsorption measurements on [Ru{sub p}/SiO{sub 2}] in the absence of O{sub 2} show that Ru particles adsorb up to ca. 2 H per surface ruthenium atoms (2H/Ru{sub s}) on various samples; this technique can therefore be used to measure the dispersion of Ru particles. In contrast, O{sub 2} adsorption on [Ru{sub p}/SiO{sub 2}] leads to a partial oxidation of the bulk at 25 C, to RuO{sub 2} at 200 C and to sintering upon further reduction under H{sub 2}, showing that O{sub 2} adsorption cannot be used to measure the dispersion of Ru particles.

  11. High-Capacity and Photoregenerable Composite Material for Efficient Adsorption and Degradation of Phenanthrene in Water.

    Science.gov (United States)

    Liu, Wen; Cai, Zhengqing; Zhao, Xiao; Wang, Ting; Li, Fan; Zhao, Dongye

    2016-10-18

    We report a novel composite material, referred to as activated charcoal supported titanate nanotubes (TNTs@AC), for highly efficient adsorption and photodegradation of a representative polycyclic aromatic hydrocarbon (PAH), phenanthrene. TNTs@AC was prepared through a one-step hydrothermal method, and is composed of an activated charcoal core and a shell of carbon-coated titanate nanotubes. TNTs@AC offered a maximum Langmuir adsorption capacity of 12.1 mg/g for phenanthrene (a model PAH), which is ∼11 times higher than the parent activated charcoal. Phenanthrene was rapidly concentrated onto TNTs@AC, and subsequently completely photodegraded under UV light within 2 h. The photoregenerated TNTs@AC can then be reused for another adsorption-photodegradation cycle without significant capacity or activity loss. TNTs@AC performed well over a wide range of pH, ionic strength, and dissolved organic matter. Mechanistically, the enhanced adsorption capacity is attributed to the formation of carbon-coated ink-bottle pores of the titanate nanotubes, which are conducive to capillary condensation; in addition, the modified microcarbon facilitates transfer of excited electrons, thereby inhibiting recombination of the electron-hole pairs, resulting in high photocatalytic activity. The combined high adsorption capacity, photocatalytic activity, and regenerability/reusability merit TNTs@AC a very attractive material for concentrating and degrading a host of micropollutants in the environment.

  12. Adsorption of selected pharmaceuticals and an endocrine disrupting compound by granular activated carbon. 1. Adsorption capacity and kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Z.; Peldszus, S.; Huck, P.M. [University of Waterloo, Waterloo, ON (Canada). NSERC Chair in Water Treatment

    2009-03-01

    The adsorption of two representative PhACs (naproxen and carbamazepine) and one EDC (nonylphenol) were evaluated on two granular activated carbons (GAC) namely coal-based Calgon Filtrasorb 400 and coconut shell-based PICA CTIF TE. The primary objective was to investigate preloading effects by natural organic matter (NOM) on adsorption capacity and kinetics under conditions and concentrations (i.e., ng/L) relevant for drinking water treatment. Isotherms demonstrated that all compounds were significantly negatively impacted by NOM fouling. Adsorption capacity reduction was most severe for the acidic naproxen, followed by the neutral carbamazepine and then the more hydrophobic nonylphenol. The GAC with the wider pore size distribution had considerably greater NOM loading, resulting in lower adsorption capacity. Different patterns for the change in Freundlich KF and 1/n with time revealed different competitive mechanisms for the different compounds. Mass transport coefficients determined by short fixed-bed (SFB) tests with virgin and preloaded GAC demonstrated that film diffusion primarily controls mass transfer on virgin and preloaded carbon. Naproxen suffered the greatest deteriorative effect on kinetic parameters due to preloading, followed by carbamazepine, and then nonylphenol. A type of surface NOM/biofilm, which appeared to add an additional mass transfer resistance layer and thus reduce film diffusion, was observed. In addition, electrostatic interactions between NOM/biofilm and the investigated compounds are proposed to contribute to the reduction of film diffusion. A companion paper building on this work describes treatability studies in pilot-scale GAC adsorbers and the effectiveness of a selected fixed-bed model. 32 refs., 3 figs., 2 tabs.

  13. Dependence of the electron work function change of the rhodium (100) face on the order of oxygen and hydrogen adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Kalish, T.V.; Belyaeva, M.E.

    1988-03-01

    It has been shown that the order of hydrogen and oxygen adsorption on rhodium determines the course of the adsorbates interaction. Changes in electron work function of the rhodium (100) face which occur as a function of time during hydrogen adsorption on a surface with preadsorbed oxygen was studied along with changes in the electron work function during adsorption of hydrogen and oxygen. The electron work function was determined by photoelectric emission. Gas adsorption occurred at room temperature, the gas phase composition was determined with an omegatron, and Auger spectroscopy was used to check the cleanliness of the original surface.

  14. Role of Surface Molecular Architecture and Energetics of Hydrogen Bonding Sites in Adsorption of Polymers and Surfactants.

    Science.gov (United States)

    Bjelopavlic, Mick; Singh, Pankaj K.; El-Shall, Hassan; Moudgil, Brij M.

    2000-06-01

    Hydrogen bonding is generally thought to be an ubiquitous adsorption mechanism, which often foils selective adsorption schemes. Through investigation of hydrogen bonding energy and its dependence on surface molecular architecture, it may be possible to develop new methodologies to control the adsorption of surfactants and polymeric flocculants, depressants, and dispersants used in particulate processing industries. A model system using Stöber silica spheres and polyethylene oxide, a polymer known for its ability to form hydrogen bonds, was examined. The effect of two different surface treatments of the silica particles, calcination and rehydroxylation, upon the adsorption of two polymer molecular weights was studied. The adsorption behavior was then linked to the respective surface structures via characterization of the surfaces using FTIR, NMR, and Raman techniques. In this paper role of hydrogen bonding sites and surface architecture on adsorption is discussed. Copyright 2000 Academic Press.

  15. First principles study on stability and hydrogen adsorption properties of Mg/Ti interface.

    Science.gov (United States)

    Dai, J H; Xie, R W; Chen, Y Y; Song, Y

    2015-07-07

    The hydrogenation and stability properties of the Mg/Ti interface are studied by first-principles calculations. The strain of lattice and movement of ions were imposed to search for a stable Mg/Ti interface. The anti-symmetrical configuration was found to be the most stable. The easiest transition pathway from anti-symmetrical to symmetrical configuration may be through the diagonal direction with no energy barrier. The hydrogen adsorption at distinguished positions in the Mg/Ti interface is investigated. The negative hydrogen adsorption energy reaches -0.991 eV at the top site in the interface, which will highly favor the thermodynamic stability of the Mg/Ti interface. The electronic structure is studied and it was found that the Ti acts as a hydrogen atom 'capturer' and strong interactions between H and its surrounding Ti and Mg atoms are expected. Thus, inserting Ti layers could create an interfacial zone where the adsorptions of hydrogen atoms may get stabilized and therefore improve the hydrogen storage properties of Mg.

  16. Hydrogen Storage in Iron/Carbon Nanopowder Composite Materials: Effect of Varying Spiked Iron Content on Hydrogen Adsorption

    OpenAIRE

    Chun-Lin Chu; Chia-Feng Chang; Jiann-Ruey Chen; Yiin-Kuen Fuh

    2013-01-01

    This study investigates the effects of varying the spiked iron content of iron/carbon nanopowder (Fe/CNP) composite materials on hydrogen storage capacity. Among four such samples, a maximum hydrogen uptake of approximately 0.48 wt% was obtained with 14 wt% of spiked iron under 37 atm and 300 K. This higher hydrogen uptake capacity was believed to be closely related to the physisorption mechanism rather than chemisorption. In this case, the formation of maghemite catalyzed the attraction of h...

  17. Adsorption isotherms and heats of adsorption of neon and hydrogen on zeolite and charcoal between 20 and 90 K

    Science.gov (United States)

    Yamk, R.; Yamk, U.; Heiden, C.; Daunt, J. G.

    1981-12-01

    Measurements have been made of the adsorption isotherms of neon and hydrogen on Linde synthetic zeolite type 13X and on Fisher activated coconut charcoal in the temperature ranges 20 37 and 77 90 K. In the lower temperature range, below the critical points of each adsorbate, it was found that the adsorption isotherms, when plotted giving the volume V, of gas adsorbed in cm3 (STP) per gram of adsorbent as a function of the parameter ( p/p 0)T/100, yielded a unique isotherm curve independent of temperature for each adsorbate-adsorbent system ( p 0 is the saturated vapor pressure at each temperature of measurement). This result is what would be expected from potential theory, as emphasized by Chester et al. in 1974. It was found, moreover, for neon on both charcoal and zeolite 13X that the unique temperature-independent curve for each system was the same for adsorption data taken below the triple point Ttr of bulk neon as for data taken above Ttr. From the data, the isosteric heats of adsorption Qst were calculated at various temperatures and coverages and these showed a marked dependence on coverage, Qst decreasing rapidly with increasing coverage.

  18. Titanium as a Potential Addition for High-Capacity Hydrogen Storage Medium

    Directory of Open Access Journals (Sweden)

    Filippo Zuliani

    2012-01-01

    hydrogen molecule approaches the adsorption site, similar to what has been observed in Ti-SWNTs. The total Ti-H2-binding energy for the first dissociative addition is somewhat inferior (~0.4 eV to the value estimated for adsorption on Ti-SWNTs. We analyze in detail the orbital interactions responsible for the H2 binding.

  19. Adsorption of hydrogen sulfide onto activated carbon fibers: effect of pore structure and surface chemistry.

    Science.gov (United States)

    Feng, Wenguo; Kwon, Seokjoon; Borguet, Eric; Vidic, Radisav

    2005-12-15

    To understand the nature of H2S adsorption onto carbon surfaces under dry and anoxic conditions, the effects of carbon pore structure and surface chemistry were studied using activated carbon fibers (ACFs) with different pore structures and surface areas. Surface pretreatments, including oxidation and heattreatment, were conducted before adsorption/desorption tests in a fixed-bed reactor. Raw ACFs with higher surface area showed greater adsorption and retention of sulfur, and heat treatment further enhanced adsorption and retention of sulfur. The retained amount of hydrogen sulfide correlated well with the amount of basic functional groups on the carbon surface, while the desorbed amount reflected the effect of pore structure. Temperature-programmed desorption (TPD) and thermal gravimetric analysis (TGA) showed that the retained sulfurous compounds were strongly bonded to the carbon surface. In addition, surface chemistry of the sorbent might determine the predominant form of adsorbate on the surface.

  20. The influence of adsorption capacity on enhanced gas absorption in activated carbon slurries

    NARCIS (Netherlands)

    Holstvoogd, R.D.; van Swaaij, Willibrordus Petrus Maria

    1990-01-01

    The enhanced absorption of gases in aqueous activated carbbon slurries of fine particles is studied with a non-steady-state absorption model, taking into account the finite adsorption capacity of the carbon particles. It has been found that, for the different gas/activated carbon slurry systems

  1. Hydrogen adsorption on Ru(001) studied by Scanning TunnelingMicroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tatarkhanov, Mous; Rose, Franck; Fomin, Evgeny; Ogletree, D.Frank; Salmeron, Miquel

    2008-01-18

    The adsorption of hydrogen on Ru(001) was studied by scanning tunneling microscopy at temperatures around 50 K. Hydrogen was found to adsorb dissociatively forming different ordered structures as a function of coverage. In order of increasing coverage {theta} in monolayers (ML) these were ({radical}3 x {radical}3)r30{sup o} at {theta} = 0.3 ML; (2 x 1) at {theta} = 0.50 ML, (2 x 2)-3H at {theta} = 0.75, and (1 x 1) at {theta} = 1.00. Some of these structures were observed to coexist at intermediate coverage values. Close to saturation of 1 ML, H-vacancies (unoccupied three fold fcc hollow Ru sites) were observed either as single entities or forming transient aggregations. These vacancies diffuse and aggregate to form active sites for the dissociative adsorption of hydrogen.

  2. Hydrogen Storage in Iron/Carbon Nanopowder Composite Materials: Effect of Varying Spiked Iron Content on Hydrogen Adsorption

    Directory of Open Access Journals (Sweden)

    Chun-Lin Chu

    2013-01-01

    Full Text Available This study investigates the effects of varying the spiked iron content of iron/carbon nanopowder (Fe/CNP composite materials on hydrogen storage capacity. Among four such samples, a maximum hydrogen uptake of approximately 0.48 wt% was obtained with 14 wt% of spiked iron under 37 atm and 300 K. This higher hydrogen uptake capacity was believed to be closely related to the physisorption mechanism rather than chemisorption. In this case, the formation of maghemite catalyzed the attraction of hydrogen molecules and the CNP skeleton was the principal absorbent material for hydrogen storage. However, as the iron content exceeded 14 wt%, the formation of larger and poorly dispersed maghemite grains reduced the available surface areas of CNP for the storage of hydrogen molecules, leading to decreased uptake. Our study shows that hydrogen uptake capacities can be improved by appropriately adjusting the surface polarities of the CNP with well dispersed iron oxides crystals.

  3. Hydrogen adsorption of nitrogen-doped carbon nanotubes ...

    Indian Academy of Sciences (India)

    -block transition ... absorbed wherein, the composite material TM/4ND-CNxNT can act as a medium for storing hydrogen at room temperature manifested .... Figure 1(a) shows the nitrogen-containing (10, 0) car- bon nanotubes formed by ...

  4. Adsorption

    Directory of Open Access Journals (Sweden)

    Sushmita Banerjee

    2017-05-01

    Full Text Available Application of saw dust for the removal of an anionic dye, tartrazine, from aqueous solutions has been investigated. The experiments were carried out in batch mode. Effect of the parameters such as pH, initial dye concentration and temperature on the removal of the dye was studied. Equilibrium was achieved in 70 min. Maximum adsorption of dye was achieved at pH 3. Removal percent was found to be dependent on the initial concentration of dye solution, and maximum removal was found to be 97% at 1 mg/L of tartrazine. The removal increases from 71% to 97% when the initial concentration of dye solution decreases from 15 mg/L to 1 mg/L. The equilibrium adsorption data were analyzed by Langmuir, Freundlich, Temkin and Dubinin–Radushkevich isotherm models. The (Langmuir adsorption capacity of the adsorbent is found to be 4.71 mg/g at 318 K. Kinetic modeling of the process of removal was carried out and the process of removal was found to follow a pseudo second order model and the value of rate constant for adsorption process was calculated as 2.7 × 10−3 g mg−1 min−1 at 318 K. The thermodynamic parameters such as change in free energy (ΔG°, enthalpy (ΔH° and entropy (ΔS° were determined and the negative values of ΔG° indicated that the process of removal was spontaneous at all values of temperatures. Further, the values of ΔH° indicated the endothermic nature of the process of removal.

  5. Adsorption of hydrogen molecules onto Li-decorated titanium met-car cluster: A first-principles study

    Science.gov (United States)

    Ganji, Masoud Darvish; Fereidoon, A.; Khosravi, Azadeh; Ahmadian, Nasim; Mohammad zadeh, Sanaz

    2012-09-01

    The hydrogen storage capacity of the Li-decorated titanium metallocarbohedryne (Ti met-car) cluster has been investigated by using density functional theory calculations. It is found that Li atom prefers to be adsorbed above the trigonal hollow site between C and Ti atoms with an average binding energy of about -1.75 eV. We show that the media produced by 12 Li atoms coated on the cluster can store up to 36 hydrogen molecules resulting in the gravimetric density of about 10.55 wt%. The binding energy of about -0.37 eV/H2 for such a system allows H2 recycling at ambient conditions. Interestingly, the adsorption behavior of 36 H2 molecules around the 12 Li-decorated Ti met-car system has been investigated through ab initio MD simulation at room temperature. Our result showed that hydrogen molecules escape from the cage, which highlights that the corresponding system facilitates the hydrogen desorption at ambient conditions for practical applications.

  6. Adsorption of hydrogen sulphide on Metal-Organic Frameworks

    NARCIS (Netherlands)

    Gutiérrez-Sevillano, J.J.; Martin-Calvo, A.; Dubbeldam, D.; Calero, S.; Hamad, S.

    2013-01-01

    Three new sets of interatomic potentials to model hydrogen sulphide (H2S) have been fitted. One of them is a 3-sites potential (which we named 3S) and the other two are 5-sites potentials (which we named 5S and 5Sd). The molecular dipole of the 3S and 5S potentials is 1.43 D, which is the value

  7. Remarkable adsorptive removal of nitrogen-containing compounds from a model fuel by a graphene oxide/MIL-101 composite through a combined effect of improved porosity and hydrogen bonding

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Imteaz; Jhung, Sung Hwa, E-mail: sung@knu.ac.kr

    2016-08-15

    Highlights: • Metal-organic frameworks (MIL-101) were composed with graphene oxide (GnO). • GnO/MIL-101 showed the highest adsorption capacity for indole and quinoline. • Adsorption mechanism was clearly shown based on adsorption results and FTIR. • GnO/MIL-101 might be applied commercially considering capacity and reusability. - Abstract: A composite was prepared by combining a highly porous metal-organic framework (MOF), MIL-101 (Cr-benzenedicarboxylate), and graphene oxide (GnO). The porosity of the composite increased appreciably by the addition of GnO up to a specific amount in the MOF, though further increases in the quantity of GnO was detrimental to porosity. The improved porosity of the GnO/MIL-101 composite was utilized for adsorptive denitrogenation (ADN) of a model fuel where indole (IND) and quinoline (QUI) were used as nitrogen-containing compounds (NCCs). It was found that both IND and QUI showed improved adsorption on the composite compared with pristine MIL-101 or GnO due to the improved porosity of the composite. Interestingly, the improvement in adsorption of IND was much higher than the quantity estimated for the porosity. Importantly, GnO/MIL-101 showed the highest adsorption capacities for NCCs. Irrespective of the studied solvents and co-presence of IND and QUI, the composite adsorbent performed ADN most effectively. This remarkable improvement is explained by the additional mechanism of hydrogen bonding between the surface functional groups of GnO and the hydrogen attached to the nitrogen atom of IND. This hydrogen bonding mechanism is also supported by the results of the adsorption of pyrrole and methylpyrrole. On the other hand, QUI does not show hydrogen-bonding capability, and therefore, its enhanced adsorption originates from only the increased porosity of the adsorbents.

  8. Adsorption capacity of chosen sandy ground with respect to contaminants relocating with groundwater

    Directory of Open Access Journals (Sweden)

    Aniszewski Andrzej

    2017-03-01

    Full Text Available One of the most important problems concerning contaminant transport in the ground is the problem related to the definition of parameters characterizing the adsorption capacity of ground for the chosen contaminants relocating with groundwater. In this paper, for chloride and sulfate indicators relocating in sandy ground, the numerical values of retardation factors (Ra (treated as average values and pore groundwater velocities with adsorption (ux/Ra (in micro-pore ground spaces are taken into consideration. Based on 2D transport equation the maximal dimensionless concentration values (C*max c in the chosen ground cross-sections were calculated. All the presented numerical calculations are related to the unpublished measurement series which was marked in this paper as: October 1982. For this measurement series the calculated concentration values are compared to the measured concentration ones (C*max m given recently to the author of this paper. In final part of this paper the parameters characterizing adsorption capacity (Ra, ux/Ra are also compared to the same parameters calculated for the two earlier measurement series. Such comparison also allowed for the estimation of a gradual in time depletion of adsorption capacity for the chosen sandy ground.

  9. Foam-based adsorbents having high adsorption capacities for recovering dissolved metals and methods thereof

    Science.gov (United States)

    Janke, Christopher J.; Dai, Sheng; Oyola, Yatsandra

    2015-06-02

    Foam-based adsorbents and a related method of manufacture are provided. The foam-based adsorbents include polymer foam with grafted side chains and an increased surface area per unit weight to increase the adsorption of dissolved metals, for example uranium, from aqueous solutions. A method for forming the foam-based adsorbents includes irradiating polymer foam, grafting with polymerizable reactive monomers, reacting with hydroxylamine, and conditioning with an alkaline solution. Foam-based adsorbents formed according to the present method demonstrated a significantly improved uranium adsorption capacity per unit weight over existing adsorbents.

  10. Influence of diatomite microstructure on its adsorption capacity for Pb(II

    Directory of Open Access Journals (Sweden)

    Nenadović S.

    2009-01-01

    Full Text Available The effect of microstructural changes caused by mechanical modification on adsorption properties of diatomite samples were investigated. The microstructure has been characterized by X-ray diffraction (XRD, scanning electron microscopy (SEM and atomic force microscopy (AFM while the degree of metal adsorption was evaluated by Inductively Coupled Plasma Atomic Emission Spectrometry (ICP AES. The results show that metal sorption capacity of diatomite is considerably improved after mechanical modification and it can be attributed to amorphysation of the material. Immobilization efficiency increased from 22% for untreated to 81% for the treated sample after 5h at BPR 4.This qualifies natural diatomite as a material for wastewater remediation.

  11. Hydrogen storage capacity characterization of carbon nanotubes by a microgravimetrical approach.

    Science.gov (United States)

    Lan, Aidong; Mukasyan, Alexander

    2005-08-25

    An accurate gravimetric apparatus based on a contactless magnetic suspension microbalance was developed. This unit was used to measure the hydrogen storage capacity for a variety of carbon nanotubes (CNTs) at room temperature and hydrogen pressures up to 11.5 MPa. The results show that regardless of their synthesis methods, purities, and nanostructures all investigated CNT products possess relatively low hydrogen storage capacities (hydrogen uptake measurements are also discussed.

  12. Superb adsorption capacity and mechanism of flowerlike magnesium oxide nanostructures for lead and cadmium ions.

    Science.gov (United States)

    Cao, Chang-Yan; Qu, Jin; Wei, Fang; Liu, Hua; Song, Wei-Guo

    2012-08-01

    A facile method based on microwave-assisted solvothermal process has been developed to synthesize flowerlike MgO precursors, which were then transformed to MgO by simple calcinations. All the chemicals used (magnesium nitrate, urea, and ethanol) were low cost and environmentally benign. The products were characterized by X-ray powder diffraction, scanning electron microscopy, transmission electron microscopy, high-resolution TEM, and N(2) adsorption-desorption methods. These flowerlike MgO nanostructures had high surface area and showed superb adsorption properties for Pb(II) and Cd(II), with maximum capacities of 1980 mg/g and 1500 mg/g, respectively. All these values are significantly higher than those reported on other nanomaterials. A new adsorption mechanism involving solid-liquid interfacial cation exchange between magnesium and lead or cadmium cations was proposed and confirmed.

  13. An Adsorption Capacity Study of Supercritical CO2 on Zeolite, Illite and Organic-Rich Shales

    Science.gov (United States)

    Zhang, Y.; Prasad, M.

    2016-12-01

    CO2 injection into reservoirs will change the state of stress in both reservoir and caprock formations due to poro-mechanical, thermal and chemical effects. As a result of the induced stress, the caprock can be mechanically damaged, pre-existing sealing faults and fractures can be re-activated, or new fracture systems can be created. It is the main objective of this study to determine the behavior of intact and fractured caprocks when exposed to supercritical CO2 at elevated pressures, including the characterization of the physical, chemical and geomechanical processes associated with fluid flow and storage in these systems. Hereby, an envisioned experimental setup allows high pressure, super-critical CO2 adsorption and desorption isotherm measurements on powdered rock samples is designed. Zeolite, illite and shale samples with different maturity levels are used as adsorbent to perform CO2 adsorption experiment to study the corresponding adsorption capacities.

  14. Adsorption of gold on hydrogen terminated Si(0 0 1): Formation of chain structure

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, Bikash C., E-mail: bikashc.gupta@visva-bharati.ac.in [Department of Physics, Visva-Bharati, Santiniketan 731235 (India); Konar, Shyamal; Bose, Rudra P. [Department of Physics, Visva-Bharati, Santiniketan 731235 (India)

    2009-10-30

    Possible formation of stable Au atomic wire on the hydrogen terminated Si(0 0 1): 3x1 surface is investigated under the density functional formalism. The hydrogen terminated Si(0 0 1): 3x1 surface is patterned in two different ways by removing selective hydrogen atoms from the surface. The adsorption of Au on such surfaces is studied at different sub-monolayer coverages. At 4/9 monolayer (ML) coverage, zigzag continuous Au chains are found to be stable on the patterned hydrogen terminated Si(0 0 1): 3x1 surface. The reason for the stability of the wire structures at 4/9 ML coverage is explained. It is to be noted that beyond 4/9 ML coverage, the additional Au atoms may introduce clusters on the surface. The continuous atomic gold chains on the substrate may be useful for the fabrication of atomic scale devices.

  15. The effect of food and ice cream on the adsorption capacity of paracetamol to high surface activated charcoal

    DEFF Research Database (Denmark)

    Høgberg, Lotte Christine Groth; Angelo, Helle Riis; Christophersen, Anne Bolette

    2003-01-01

    The effect of added food mixture (as if food was present in the stomach of an intoxicated patient) or 4 different types of ice cream (added as a flavouring and lubricating agent) on the adsorption of paracetamol (acetaminophen) to 2 formulations of activated charcoal was determined in vitro......, and paracetamol were mixed with either food mixture or ice cream followed by one hr incubation. The maximum adsorption capacity of paracetamol to activated charcoal was calculated using Langmuirs adsorption isotherm. Paracetamol concentration was analyzed using high pressure liquid chromatography. In the presence...... of food, the paracetamol adsorption capacity of the 2 activated charcoals was reduced by max. 19% (Pcream was mixed with the charcoal...

  16. Effects of manufacturing conditions on the adsorption capacity of heavy metal ions by Makino bamboo charcoal.

    Science.gov (United States)

    Wang, Song-Yung; Tsai, Ming-Hsiu; Lo, Sheng-Fong; Tsai, Ming-Jer

    2008-10-01

    The objective of this study was to investigate the effects of manufacturing conditions on the adsorption capacity of heavy metal ions by Makino bamboo charcoal. Results show that the specific surface area and iodine number of bamboo charcoal activated at 900 degrees C were larger than those of bamboo charcoal activated at 800 degrees C. The specific surface area of bamboo charcoal activated at 800 degrees C by carbon dioxide was larger than that of charcoal activated by steam. However, a contrary result was observed when the activation temperature was 900 degrees C. The total volume and proportion of micropores in bamboo charcoal activated by carbon dioxide were greater than those in the other sample groups. However, the total volume and bulk volume of meso- and macropores, and average pore diameter for bamboo charcoal activated by steam were greater than those in the other sample groups. Using 5g bamboo charcoal (10-30 mesh) with a soaking time of 24h, a better adsorption effect on Pb2+ (100%), Cu2+ (100%), and Cr3+ (88-98%) was found. However, medium frequencies were observed for the adsorption of Cd2+ (40-80%) and Ni2+ (20-60%). Very limited adsorption of As5+ was detected in this study. For the same charcoal grain sizes, the adsorption capacity of 0.5g of charcoal was better than that of 0.1g. The improved adsorption effect of the sample group activated by steam was compared with the sample group activated by carbon dioxide.

  17. Morphology-controllable synthesis and characterization of carbon nanotube/polypyrrole composites and their hydrogen storage capacities

    Energy Technology Data Exchange (ETDEWEB)

    Okan, Burcu Saner, E-mail: bsanerokan@sabanciuniv.edu [Sabancı University Nanotechnology Research and Application Center, SUNUM, Tuzla, Istanbul 34956 (Turkey); Zanjani, Jamal Seyyed Monfared [Faculty of Engineering and Natural Sciences, Sabanci University, Tuzla, Istanbul 34956 (Turkey); Letofsky-Papst, Ilse [Institute for Electron Microscopy, Graz University of Technology, Steyrergasse 17, A-8010, Graz (Austria); Cebeci, Fevzi Çakmak; Menceloglu, Yusuf Z. [Sabancı University Nanotechnology Research and Application Center, SUNUM, Tuzla, Istanbul 34956 (Turkey); Faculty of Engineering and Natural Sciences, Sabanci University, Tuzla, Istanbul 34956 (Turkey)

    2015-11-01

    oxidized CNT. • CNT/polypyrrole composite has the highest hydrogen adsorption capacity (1.66 wt%). • Polymer coating and chemical oxidation affects hydrogen sorption isotherms.

  18. Hydrogen Adsorption Properties of Nano- and Microstructures of ZnO

    Directory of Open Access Journals (Sweden)

    Rizwan Wahab

    2013-01-01

    Full Text Available Nanoparticles, microflowers, and microspheres of zinc oxide have been synthesized in a large quantity via solution process at low temperature and were tested for the hydrogen adsorption studies. The experiments were carried out using Sievert’s apparatus which resulted in highest hydrogen adsorption value for nanoparticles is ~1.220 wt%, whereas for microflower composed with thin sheets value reduced (~1.011 wt% but in case of microspheres composed with nanoparticles having below one wt% (~0.966 wt%. The FE-SEM and XRD clarify that the obtained products are crystalline with wurtzite phase. Including morphological and crystalline characterization, the surface area of the prepared nano- and microstructures was observed with BET.

  19. Examination of zinc adsorption capacity of soils treated with different pyrolysis products

    Directory of Open Access Journals (Sweden)

    Rétháti Gabriella

    2014-11-01

    Full Text Available Organic matter input into soils is essential regarding agricultural, environmental and soil science aspects as well. However, the application of the pyrolysed forms of biochars and materials with different organic matter content gained more attention in order to decrease the emission of the green house gases (CO2, N2O from the soil. During pyrolysis, the materials containing high organic matter (biomass-originated organic matter are heated in oxygen-free (or limited amount of oxygen environment. As a result, the solid phase, which remains after eliminating the gases and liquid phase, is more stable compared to the original product, it cannot be mineralized easily in the soil and its utilization is more beneficial in terms of climatic aspects. Furthermore, it can improve soil structure and it can retain soil moisture and cations in the topsoil for long periods of time, which is very important for plants. In our experiment, the effects of biochar and bone char were examined on soils by zinc adsorption experiments. Based on our experiments, we concluded that the pyrolysis products can have significant Zn adsorption capacity compared to the soil. Bone ash can adsorb more Zn than the charcoal product. The Zn adsorption capacity of soils treated by pyrolysis products can be described by Langmuir adsorption isotherms. However, based on the amount of pyrolysis products, one or two term Langmuir isotherm fits well on the experiment data, which depends on the time the pyrolysis product has spent in the soil.

  20. Adsorption capacity of methylene blue, an organic pollutant, by montmorillonite clay

    KAUST Repository

    Feddal, I.

    2013-11-19

    The isotherms and kinetics of the adsorption of a cationic dye in aqueous solution, methylene blue, on a local Algerian montmorillonite clay mineral (raw, sodium and thermally activated at 300 and 500°C) were determined experimentally. Various parameters influencing the adsorption were optimized, mainly solid-liquid contact time, mass of adsorbent, initial concentration of dye, pH of the solution and temperature. Results showed that the adsorption kinetics were fast: 30 min for the raw clay mineral, and 20 min for sodium clay mineral (SC) and thermally activated at 300°C, whereas with the clay mineral calcined at 500°C, the equilibrium was reached after 150 min only. The maximum adsorption capacity was reached at pH 6.6. Results deducted from the adsorption isotherms also showed that the retention follows the Langmuir model. In addition, it was found that the kinetics were in the order of 2 (K = 2.457 × 106 g/mg.h) for sodium clay and were limited by an intra-particle diffusion. SC was found to be a better adsorbent to remove methylene blue from industrial wastewater. © 2013 Balaban Desalination Publications. All rights reserved.

  1. Dispersion of chitosan on perlite for enhancement of copper(II) adsorption capacity.

    Science.gov (United States)

    Hasan, Shameem; Ghosh, Tushar K; Viswanath, Dabir S; Boddu, Veera M

    2008-04-01

    Chitosan coated perlite beads were prepared by drop-wise addition of slurry, made of chitosan dissolved in oxalic acid and perlite, to an alkaline bath (0.7 M NaOH). The beads that contained 32% chitosan enhanced the accessibility of OH and amine groups present in chitosan for adsorption of copper ions. The experiments using Cu(II) ions were carried out in the concentration range of 50-4100 mg/L (0.78-64.1 mmol/L). Adsorption capacity for Cu(II) was pH dependent and a maximum uptake of 104 mg/g of beads (325 mg/g of chitosan) was obtained at pH 4.5 when its equilibrium concentration in the solution was 812.5 mg/L at 298 K. The XPS and TEM data suggested that copper was mainly adsorbed as Cu(II) and was attached to amine groups. The adsorption data could be fitted to one-site Langmuir adsorption model. Anions in the solution had minimal effect on Cu(II) adsorption by chitosan coated perlite beads. EDTA was used effectively for the regeneration of the bed. The diffusion coefficient of Cu(II) onto chitosan coated beads was calculated from the breakthrough curve and was found to be 2.02 x 10(-8) cm(2)/s.

  2. Synthesis, fine structural characterization, and CO2 adsorption capacity of metal organic frameworks-74.

    Science.gov (United States)

    Adhikari, Abhijit Krishna; Lin, Kuen-Song

    2014-04-01

    Two metal organic frameworks of MOF-74 group (zinc and copper-based) were successfully synthesized, characterized, and evaluated for CO2 adsorption. The both samples such as MOF-74(Zn) and MOF-74(Cu) were characterized with FE-SEM for morphology and particle size, XRD patterns for phase structure, FTIR for organic functional groups, nitrogen adsorption for pore textural properties, and X-ray absorption spectroscopy for fine structural parameters and oxidation states of central metal atoms. CO2 adsorption isotherms of MOF-74 samples were measured in a volumetric adsorption unit at 273 K and pressure up to 1.1 bar. The MOF-74(Zn) and MOF-74(Cu) adsorbents have the pore widths of 8.58 and 8.04 angstroms with the BET specific surface areas of 1,474 and 1,345 m2 g(-1), respectively. CO2 adsorption capacities of MOF-74(Zn) and MOF-74(Cu) were 4.10 and 3.38 mmol x g(-1), respectively measured at 273 K and 1.1 bar. The oxidation state of central atoms in MOF-74(Zn) was Zn(II) confirmed by XANES spectra while MOF-74(Cu) was composed of Cu(I) and Cu(II) central atoms. The bond distances of Zn--O and Cu--O were 1.98 and 1.94 angstroms, respectively.

  3. A model of the Temkin isotherm behavior for hydrogen adsorption at Pd-SiO2 interfaces

    Science.gov (United States)

    Eriksson, M.; Lundström, I.; Ekedahl, L.-G.

    1997-09-01

    A simple electrostatic model of the adsorbate-adsorbate interaction of hydrogen atoms at a Pd-SiO2 interface is presented. The model predicts a hydrogen adsorption isotherm of the Temkin type. It is found that, in practice, an upper limit for the hydrogen response of a Pd-metal-oxide-semiconductor device exists. The value (in V) is equal to the difference of the initial heats of adsorption (in eV) of the interface and the Pd bulk, respectively. Furthermore, a corresponding maximum hydrogen concentration, at the interface, of 1×1018m-2 is predicted. The predictions are in good agreement with previously observed experimental data.

  4. Enhanced half-metallicity in the zigzag graphene nanoribbons by adsorption of the zigzag hydrogen fluoride molecular chains

    Directory of Open Access Journals (Sweden)

    Xue Gong

    2014-06-01

    Full Text Available A comprehensive theoretical study of the half-metallicity in the zigzag graphene nanoribbons (ZGNRs by adsorption of the zigzag hydrogen fluoride chains was presented. The ZGNR by adsorption of the hydrogen fluoride chains could be half-metallic when a critical length of the hydrogen fluoride chain is achieved on the ZGNR at low temperature. It was found that the strong dipole moments of the hydrogen fluoride chains act as the constant electric field. Our results suggest a huge possibility in spintronics device applications for achieving half-metallicity in the ZGNRs without the excessively high external electric fields.

  5. Nanotube Adsorption for the Capture and Re-liquefaction of Hydrogen Biol-Off During Tanker Transfer Operations Project

    Data.gov (United States)

    National Aeronautics and Space Administration — This proposal discloses an innovative, economically feasible technique to capture and re-liquefy the hydrogen boil-off by using carbon nanotube adsorption prior to...

  6. Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption

    Science.gov (United States)

    Wang, Yu; Li, Xiaoguang; Zheng, Xiao; Yang, Jinlong

    2017-10-01

    The manipulation of spin states at the molecular scale is of fundamental importance for the development of molecular spintronic devices. One of the feasible approaches for the modification of a molecular spin state is through the adsorption of certain specific atoms or molecules including H, NO, CO, NH3, and O2. In this paper, we demonstrate that the local spin state of an individual iron phthalocyanine (FePc) molecule adsorbed on an Au(111) surface exhibits controllable switching by hydrogen adsorption, as evidenced by using first-principles calculations based on density functional theory. Our theoretical calculations indicate that different numbers of hydrogen adsorbed at the pyridinic N sites of the FePc molecule largely modify the structural and electronic properties of the FePc/Au(111) composite by forming extra N-H bonds. In particular, the adsorption of one or up to three hydrogen atoms induces a redistribution of charge (spin) density within the FePc molecule, and hence a switching to a low spin state (S = 1/2) from an intermediate spin state (S = 1) is achieved, while the adsorption of four hydrogen atoms distorts the molecular conformation by increasing Fe-N bond lengths in FePc and thus breaks the ligand field exerted on the Fe 3d orbitals via stronger hybridization with the substrate, leading to an opposite switching to a high-spin state (S = 2). These findings obtained from the theoretical simulations could be useful for experimental manipulation or design of single-molecule spintronic devices.

  7. A kinetic study on the adsorption and reaction of hydrogen over silica-supported ruthenium and silver-ruthenium catalysts during the hydrogenation of carbon monoxide

    Energy Technology Data Exchange (ETDEWEB)

    VanderWiel, David P. [Iowa State Univ., Ames, IA (United States)

    1999-02-12

    Although the catalytic hydrogenation of carbon monoxide has been a subject of considerable investigation for many years, its increasing economical attractiveness as an industrial source of hydrocarbons has recently led to a search for more active and selective catalysts. A fundamental problem in the development of such catalysts is an incomplete knowledge of the operative surface processes, due in large part to the inability to accurately measure surface concentrations of reactant species during reaction. Specifically, the concentration of surface hydrogen proves difficult to estimate using normally revealing techniques such as transient isotopic exchange due to kinetic isotope effects. Knowledge of such concentrations is essential to the determination of the mechanisms of adsorption and reaction, since many kinetic parameters are concentration dependent. It is the aim of this research to investigate the mechanism and kinetics of the adsorption and reaction of hydrogen on silica-supported ruthenium and silver-ruthenium catalysts during the hydrogenation of carbon monoxide. By preadsorbing carbon monoxide onto the surface of ruthenium and silver-ruthenium catalysts, the kinetics of hydrogen adsorption and reaction can be monitored upon exposure of this surface to ambient hydrogen gas. This is accomplished by conducting identical experiments on two separate systems. First, the formation of methane is monitored using mass spectroscopy, and specific reaction rates and apparent activation energies are measured. Next, in situ 1H-NMR is used to monitor the amount of hydrogen present on the catalyst surface during adsorption and reaction. The results for these two sets of experiments are then combined to show a correlation between the rate of reaction and the surface hydrogen concentration. Finally, transition state theory is applied to this system and is used to explain the observed change in the apparent activation energy. The structure sensitivity of hydrogen

  8. Preparation, characterization and phenol adsorption capacity of activated carbons from African beech wood sawdust

    OpenAIRE

    N.T. Abdel-Ghani; G.A. El-Chaghaby; F. Helal

    2016-01-01

    In the present study, different activated carbons were prepared from carbonized African beech wood sawdust by potassium hydroxide activation. The activated carbons were characterized by brunauer–emmett–teller, scanning electron microscope, fourier transform infrared spectroscopy, and thermogravimetric analyzer. The phenol adsorption capacity of the prepared carbons was evaluated. The different factors affecting phenol’s removal were studied including: contact time, solution pH and initial phe...

  9. How hydroxylation affects hydrogen adsorption and formation on nanosilicates

    Science.gov (United States)

    Kerkeni, Boutheïna; Bacchus-Montabonel, Marie-Christine; Bromley, Stefan T.

    2017-06-01

    Silicate dust constitutes one of the primary solid components of the Universe and is thought to be an essential enabler for complex chemistry in a number of astronomical environments. Hydroxylated silicate nanoclusters (MgO)x(SiO2)y(H2O)z, where strongly absorbed water molecules are dissociated on the silicate surface, are likely to be persistent in diffuse clouds. Such precursor species are thus also primary candidates as seeds for the formation and growth of icy dust grains in dense molecular clouds. Using density functional calculations we investigate the reactivity of hydroxylated pyroxene nanoclusters (Mg4Si4O12)(H2O)N (N = 1-4) towards hydrogen physisorption, chemisorption and H2 formation. Our results show that increased hydroxylation leads to a significant reduction in the energy range for the physisorption and chemisorption of single H atoms, when compared to bare silicate grains and bare bulk silicate surfaces. Subsequent chemisorption of a second H atom is, however, little affected by hydroxylation. The H2 reaction barrier for the recombination of two chemisorbed H atoms tends to follow a linear correlation with respect to the 2Hchem binding energy, suggestive of a general Brønsted-Evans-Polanyi relation for H2 formation on silicate grains, independent of dust grain size, composition and degree of hydroxylation.

  10. Carboxylic acid functionalized sesame straw: A sustainable cost-effective bioadsorbent with superior dye adsorption capacity.

    Science.gov (United States)

    Feng, Yanfang; Liu, Yang; Xue, Lihong; Sun, Haijun; Guo, Zhi; Zhang, Yingying; Yang, Linzhang

    2017-08-01

    This study prepared a carboxylic functionalized bioadsorbent that met the "4-E" criteria: Efficient, Economical, Environmentally friendly, and Easily-produced. Sesame straw (Sesamum indicum L.) was functionalized through treatment with citric acid (SSCA) and tartaric acid (SSTA). The products were examined for adsorption capacity and mechanisms. Langmuir model gave the best fit for the isotherm data, and the maximum monolayer adsorption capacity of SSCA was 650mgg -1 for methylene blue (MB). The excellent dye adsorption capacity of SSCA can be attributed to the introduction of ester groups during citric-acid modification and the tube-like structures (i.e., sesame straw cell wall remnants). At last, the cost of carboxylic acid functionalized bioadsorbents was evaluated, which showed that SSCA would be the most cost-effective bioadsorbent. Additionally, this study presents a thermo-decomposition methodology for contaminant-loaded bioadsorbent. Results showed that SSCA is probably one of the few bioadsorbents that can be produced and applied in industrial scale. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters.

    Science.gov (United States)

    Fellah, Mehmet Ferdi

    2017-06-01

    Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO and LUMO energy, chemical potential, chemical hardness, electronegativity, adsorption energy, and adsorption enthalpy values were calculated. The Mg-LTL and Ca-LTL clusters were found to have much lower chemical potentials and adsorption energies than those of the Be-LTL cluster. Additionally, the calculations indicated that the Mg-LTL and Ca-LTL clusters are softer (considering their lower chemical hardness values) and more chemically reactive than the Be-LTL cluster. The calculated hydrogen adsorption enthalpies were -14.7 and -9.4 kJ/mol for the Mg-LTL and Ca-LTL clusters, respectively, which are significantly larger than the enthalpy of liquefaction for the hydrogen molecule. These results imply that the Mg-LTL and Ca-LTL zeolite structures are promising cryoadsorbents for hydrogen storage. Graphical abstract Hydrogen adsorption was theoretically investigated on Be-, Ca- and Mg-LTL clusters. Ca- and Mg-LTL zeolites are potential cryoadsorbent materials for hydrogen storage.

  12. Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces

    DEFF Research Database (Denmark)

    Abild-Pedersen, Frank; Greeley, Jeffrey Philip; Studt, Felix

    2007-01-01

    Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately with the adsorp......Density functional theory calculations are presented for CHx, x=0,1,2,3, NHx, x=0,1,2, OHx, x=0,1, and SHx, x=0,1 adsorption on a range of close-packed and stepped transition-metal surfaces. We find that the adsorption energy of any of the molecules considered scales approximately...... with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions....

  13. Oil Spill Adsorption Capacity of Activated Carbon Tablets from Corncobs in Simulated Oil-Water Mixture

    Directory of Open Access Journals (Sweden)

    Rhonalyn V. Maulion

    2015-12-01

    Full Text Available Oil spill in bodies of water is one of severe environmental problems that is facing all over the country and in the world. Since oil is an integral part of the economy, increasing trend for its demand and transport of has led to a great treat in the surface water. One of the promising techniques in the removal of the oil spills in water bodies is adsorption using activated carbon form waste material such as corn cobs. The purpose of this study is to determine the adsorption capacity of activated carbon tablets derived from corncobs in the removal of oil. The properties of activated carbon produced have a pH of 7.0, bulk density of 0.26 g//cm3 , average pore size of 45nm, particle size of 18% at 60 mesh and 39% at 80 mesh, iodine number of 1370 mg/g and surface area of 1205 g/m2. The amount of bentonite clay as binder (15%,20%,30%, number of ACT (1,2,3 and time of contact(30,60,90 mins has been varied to determine the optimum condition where the activated carbon will have the best adsorption capacity in the removal of oil. Results showed that at 15% binder, 60 mins contact time and 3 tablets of activated carbon is the optimum condition which give a percentage adsorption of 22.82% of oil. Experimental data also showed that a Langmuir isotherm was the best fit isotherm for adsorption of ACT.

  14. Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study

    Science.gov (United States)

    Brown, Craig M.; Liu, Yun; Yildirim, Taner; Peterson, Vanessa K.; Kepert, Cameron J.

    2009-05-01

    Hydrogen adsorption in high surface area nanoporous coordination polymers has attracted a great deal of interest in recent years due to the potential applications in energy storage. Here we present combined inelastic neutron scattering measurements and detailed first-principles calculations aimed at unraveling the nature of hydrogen adsorption in HKUST-1 (Cu3(1,3,5-benzenetricarboxylate)2), a metal-organic framework (MOF) with unsaturated metal centers. We reveal that, in this system, the major contribution to the overall binding comes from the classical Coulomb interaction which is not screened due to the open metal site; this explains the relatively high binding energies and short H2-metal distances observed in MOFs with exposed metal sites as compared to traditional ones. Despite the short distances, there is no indication of an elongation of the H-H bond for the bound H2 molecule at the metal site. We find that both the phonon and rotational energy levels of the hydrogen molecule are closely similar, making the interpretation of the inelastic neutron scattering data difficult. Finally, we show that the orientation of H2 has a surprisingly large effect on the binding potential, reducing the classical binding energy by almost 30%. The implication of these results for the development of MOF materials for better hydrogen storage is discussed.

  15. Hydriding and dehydriding rates and hydrogen-storage capacity of ...

    Indian Academy of Sciences (India)

    means of nuclear, wind, solar, tidal or geothermal energy. When hydrogen is converted into energy, water is the only exhaust product. It is thus extremely environmental friendly as an energy carrier. Although hydrogen has obvious benefits, an immediate incorporation of hydrogen into the world economy has a number of ...

  16. DETERMINATION OF pH EFFECT AND CAPACITY OF HEAVY METALS ADSORPTION BY WATER HYACINTH (Eichhornia crassipes BIOMASS

    Directory of Open Access Journals (Sweden)

    Anis Shofiyani

    2010-06-01

    Full Text Available Effect of pH and determination of adsorption capacity of Cu(II, Ni(II and Pb(II heavy metal ions on adsorbent prepared from Eichhornia crassipes (eceng gondok biomass has been investigated. The influence of media acidity on the adsorption characteristics was carried out by determining ions adsorbed at various pH in the range of 2-10, while an adsorption isotherm model of Langmuir was used to estimate the capacity of adsorption. Results showed that Cu(II was optimally adsorbed at the range pH of 5-6, Ni(II at 2-4, while Pb(II reached an optimum adsorption at pH 2-3. The adsorption data of Cu(II, Ni(II and Pb(II for the adsorbent folowed quite well Langmuir isotherm model, confirmed that such chemisorptions involved on that process. The ions adsorption capacities (am were 27.47, 16.69, and 15.04 mg/g for Pb(II, Cu(II, and Ni(II, respectively.   Keywords: adsorption, heavy metal, Eichhornia crassipes, pH, capacity

  17. Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

    Directory of Open Access Journals (Sweden)

    Fadil Iyikanat

    2017-08-01

    Full Text Available Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111 surface. It is found that a Li atom binds strongly on the surfaces of both α- and β-silicene, and it forms an ionic bond through the transfer of charge from the adsorbed atom to the surface. The binding energies of a Li atom on these surfaces are very similar. However, the diffusion barrier of a Li atom on H-α-Si is much higher than that on H-β-Si. The energy surface calculations show that a Li atom does not prefer to bind in the vicinity of the hydrogenated upper-Si atoms. Strong interaction between Li atoms and hydrogenated silicene phases and low diffusion barriers show that α- and β-silicene are promising platforms for Li-storage applications.

  18. Complex Hydride Compounds with Enhanced Hydrogen Storage Capacity

    Energy Technology Data Exchange (ETDEWEB)

    Mosher, Daniel A.; Opalka, Susanne M.; Tang, Xia; Laube, Bruce L.; Brown, Ronald J.; Vanderspurt, Thomas H.; Arsenault, Sarah; Wu, Robert; Strickler, Jamie; Anton, Donald L.; Zidan, Ragaiy; Berseth, Polly

    2008-02-18

    The United Technologies Research Center (UTRC), in collaboration with major partners Albemarle Corporation (Albemarle) and the Savannah River National Laboratory (SRNL), conducted research to discover new hydride materials for the storage of hydrogen having on-board reversibility and a target gravimetric capacity of ≥ 7.5 weight percent (wt %). When integrated into a system with a reasonable efficiency of 60% (mass of hydride / total mass), this target material would produce a system gravimetric capacity of ≥ 4.5 wt %, consistent with the DOE 2007 target. The approach established for the project combined first principles modeling (FPM - UTRC) with multiple synthesis methods: Solid State Processing (SSP - UTRC), Solution Based Processing (SBP - Albemarle) and Molten State Processing (MSP - SRNL). In the search for novel compounds, each of these methods has advantages and disadvantages; by combining them, the potential for success was increased. During the project, UTRC refined its FPM framework which includes ground state (0 Kelvin) structural determinations, elevated temperature thermodynamic predictions and thermodynamic / phase diagram calculations. This modeling was used both to precede synthesis in a virtual search for new compounds and after initial synthesis to examine reaction details and options for modifications including co-reactant additions. The SSP synthesis method involved high energy ball milling which was simple, efficient for small batches and has proven effective for other storage material compositions. The SBP method produced very homogeneous chemical reactions, some of which cannot be performed via solid state routes, and would be the preferred approach for large scale production. The MSP technique is similar to the SSP method, but involves higher temperature and hydrogen pressure conditions to achieve greater species mobility. During the initial phases of the project, the focus was on higher order alanate complexes in the phase space

  19. High coverage hydrogen adsorption on the Fe{sub 3}O{sub 4}(1 1 0) surface

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xiaohu, E-mail: yuxiaohu950203@126.com [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China); State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Zhang, Xuemei [College of Physics and Electrical Engineering, Anyang Normal University, Anyang, Henan 455000 (China); Wang, Shengguang [State Key laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, Shanxi 030001 (China); Synfuels China Co., Ltd., Huairou, Beijing 101407 (China)

    2015-10-30

    Graphical abstract: - Highlights: • Hydrogen adsorption on the A and B termination layers of the Fe{sub 3}O{sub 4}(1 1 0) surface at different coverage has been studied by DFT + U method. • The adsorption of hydrogen prefers surface oxygen atoms on both Fe{sub 3}O{sub 4}(1 1 0) surface layers. • The more stable A layer has stronger adsorption energy than the less stable B layer. • The saturation coverage has two dissociatively adsorbed H{sub 2} on the A layer, and one dissociatively adsorbed H{sub 2} on the B layer. - Abstract: Hydrogen adsorption on the A and B termination layers of the Fe{sub 3}O{sub 4}(1 1 0) surface at different coverage has been systematically studied by density functional theory calculations including an on-site Hubbard term (GGA + U). The adsorption of hydrogen prefers surface oxygen atoms on both layers. The more stable A layer has stronger adsorption energy than the less stable B layer. The saturation coverage has two dissociatively adsorbed H{sub 2} on the A layer, and one dissociatively adsorbed H{sub 2} on the B layer. The adsorption mechanism has been analyzed on the basis of projected density of states (PDOS).

  20. Construction of horizontal stratum landform-like composite foams and their methyl orange adsorption capacity

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Jiajia; Shi, Xiaowen; Zhan, Yingfei; Qiu, Xiaodan; Du, Yumin; Deng, Hongbing, E-mail: hbdeng@whu.edu.cn

    2017-03-01

    Highlights: • CS/REC/CNTs composite foams were prepared by unidirectional freeze-casting. • Horizontal stratum landform-like structure was successful built up in foam. • The addition of REC and CNTs promoted the mechanical properties of foam. • The introduction of REC and CNTs enhanced the adsorption capacity of foam on dye. - Abstract: Chitosan (CS)/rectorite (REC)/carbon nanotubes (CNTs) composite foams with good mechanical properties were successfully fabricated by unidirectional freeze-casting technique. The morphology of the foam showed the well-ordered porous three-dimensional layers and horizontal stratum landform-like structure. The holes on the layers looked like the wings of butterfly. Additionally, the X-ray photoelectron spectroscopy and energy-dispersive X-ray spectroscopy results indicated the successful addition of CNTs and REC. The intercalated REC with CS chains was confirmed by small-angle X-ray diffraction. The surface structure of the foams was also analyzed by Raman spectroscopy. The adsorption experiments showed that when the mass ratio of CS to REC was 10:1 and CNTs content was 20%, the composite foam performed best in adsorbing low concentration methyl orange, and the largest adsorption capacity was 41.65 mg/g.

  1. Conductive Boron-Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage.

    Science.gov (United States)

    Tan, Xin; Tahini, Hassan A; Smith, Sean C

    2016-12-07

    Electrocatalytic, switchable hydrogen storage promises both tunable kinetics and facile reversibility without the need for specific catalysts. The feasibility of this approach relies on having materials that are easy to synthesize, possessing good electrical conductivities. Graphitic carbon nitride (g-C 4 N 3 ) has been predicted to display charge-responsive binding with molecular hydrogen-the only such conductive sorbent material that has been discovered to date. As yet, however, this conductive variant of graphitic carbon nitride is not readily synthesized by scalable methods. Here, we examine the possibility of conductive and easily synthesized boron-doped graphene nanosheets (B-doped graphene) as sorbent materials for practical applications of electrocatalytically switchable hydrogen storage. Using first-principle calculations, we find that the adsorption energy of H 2 molecules on B-doped graphene can be dramatically enhanced by removing electrons from and thereby positively charging the adsorbent. Thus, by controlling charge injected or depleted from the adsorbent, one can effectively tune the storage/release processes which occur spontaneously without any energy barriers. At full hydrogen coverage, the positively charged BC 5 achieves high storage capacities up to 5.3 wt %. Importantly, B-doped graphene, such as BC 49 , BC 7 , and BC 5 , have good electrical conductivity and can be easily synthesized by scalable methods, which positions this class of material as a very good candidate for charge injection/release. These predictions pave the route for practical implementation of electrocatalytic systems with switchable storage/release capacities that offer high capacity for hydrogen storage.

  2. Molecular adsorption of hydrogen peroxide on N- and Fe-doped titania nanoclusters

    Energy Technology Data Exchange (ETDEWEB)

    Mohajeri, Afshan, E-mail: amohajeri@shirazu.ac.ir; Dashti, Nasimeh Lari

    2017-06-15

    Highlights: • The stability and electronic properties of N/Fe-doped (TiO{sub 2}){sub n} clusters with n = 5,6 were studied. • The adsorption H{sub 2}O{sub 2} on the surface of doped clusters has been investigated. • This is the first report of H{sub 2}O{sub 2} adsorption onto the (TiO{sub 2}){sub n} cluster in the presence of metal and non-metal dopants. • The effect of N and Fe dopants on interaction strength was studied. - Abstract: Titanium dioxide (titania) nanoparticles have been extensively investigated for photocatalytic applications such as the decomposition and adsorption of pollutant and undesirable compound in air and waste water. In this context, the present article reports the molecular adsorption of hydrogen peroxide on the surface of doped titania clusters. Density functional theory calculations were performed to investigate the structures and electronic properties of two nanoscale (TiO{sub 2}){sub n} clusters (n = 5,6) modified by nitrogen and iron dopants. The relative stability of all possible N-doped and Fe-doped isomers has been compared with each other and with the parent cluster. It was found that the Fe-doped clusters are in general more stable than the N-doped counterparts. Moreover, after N/Fe doping an enhanced in the magnetization of the clusters is observed. In the second part, we have investigated different modes of H{sub 2}O{sub 2} adsorption on the lowest-energy isomers of doped clusters. In almost all the cases, the adsorptions on the doped clusters are found to be less exothermic than on the corresponding undoped parent cluster. Our results highlight the essential role of charge transfer into the interaction between H{sub 2}O{sub 2} and doped (TiO{sub 2}){sub n} clusters, especially for Fe-doped clusters.

  3. Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study.

    Science.gov (United States)

    Darvish Ganji, M; Hosseini-Khah, S M; Amini-Tabar, Z

    2015-01-28

    This work investigates hydrogen adsorption onto various graphene flakes such as coronene and coronene-like as suitable models of graphene within the framework of the DFT-B3LYP method. The non-local van der Waals (vdW) density functional (B3LYP-D3) method is used for both structural geometry optimization and total energy estimations. Calculations were carried out for a hydrogen molecule above a coronene surface with both conventional and vdW corrected DFT to investigate how these approaches perform in the case of hydrogen adsorption on a graphene surface. Our first-principles results within the B3LYP-D3/def2-TZVPP model show that hydrogen physisorbs on a coronene surface with an adsorption energy of -5.013 (kJ mol(-1)) which is in good agreement with the experimental value. The influence of the basis set and graphene flake size were also evaluated and the results indicate that these slightly affect the adsorption properties. We found also that it is crucial to use non-local dispersion interactions to get accurate results for hydrogen adsorption on a graphene surface. Furthermore, the co-adsorption of H2 molecules onto the graphene surface was investigated. The results obtained at the B3LYP-D3/def2-TZVP level show that H2 molecules can be physisorbed on both sides of the graphene layer with adsorption properties similar to those for a single surface. Finally, we showed that H2 molecules might be bound to the graphene surface via a bilayer adsorption scheme with weak adsorption energy. Charge population and electron density analysis confirm the weak binding nature of the system under consideration.

  4. Assessing changes in the physico-chemical properties and fluoride adsorption capacity of activated alumina under varied conditions

    Science.gov (United States)

    Craig, Laura; Stillings, Lisa; Decker, David L.

    2017-01-01

    Adsorption using activated alumina is a simple method for removing fluoride from drinking water, but to be cost effective the adsorption capacity must be high and effective long-term. The intent of this study was to assess changes in its adsorption capacity under varied conditions. This was determined by evaluating the physico-chemical properties, surface charge, and fluoride (F−) adsorption capacity and rate of activated alumina under conditions such as hydration period, particle size, and slow vs. fast titrations. X-ray diffraction and scanning electron microscopy analyses show that the mineralogy of activated alumina transformed to boehmite, then bayerite with hydration period and a corresponding reduction in adsorption capacity was expected; while surface area analyses show no notable changes with hydration period or particle size. The pH dependent surface charge was three times higher using slow potentiometric titrations as compared to fast titrations (due largely to diffusion into pore space), with the surface acidity generally unaffected by hydration period. Results from batch adsorption experiments similarly show no change in fluoride adsorption capacity with hydration period. There was also no notable difference in fluoride adsorption capacity between the particle size ranges of 0.5–1.0 mm and 0.125–0.250 mm, or with hydration period. However, adsorption rate increased dramatically with the finer particle sizes: at an initial F− concentration of 0.53 mmol L−1 (10 mg L−1), 90% was adsorbed in the 0.125–0.250 mm range after 1 h, while the 0.5–1.0 mm range required 24 h to achieve 90% adsorption. Also, the pseudo-second-order adsorption rate constants for the finer vs. larger particle sizes were 3.7 and 0.5 g per mmol F− per min respectively (24 h); and the initial intraparticle diffusion rate of the former was 2.6 times faster than the latter. The results show that adsorption capacity of activated alumina remains consistent and

  5. Molecular adsorption of hydrogen peroxide on N- and Fe-doped titania nanoclusters

    Science.gov (United States)

    Mohajeri, Afshan; Dashti, Nasimeh Lari

    2017-06-01

    Titanium dioxide (titania) nanoparticles have been extensively investigated for photocatalytic applications such as the decomposition and adsorption of pollutant and undesirable compound in air and waste water. In this context, the present article reports the molecular adsorption of hydrogen peroxide on the surface of doped titania clusters. Density functional theory calculations were performed to investigate the structures and electronic properties of two nanoscale (TiO2)n clusters (n = 5,6) modified by nitrogen and iron dopants. The relative stability of all possible N-doped and Fe-doped isomers has been compared with each other and with the parent cluster. It was found that the Fe-doped clusters are in general more stable than the N-doped counterparts. Moreover, after N/Fe doping an enhanced in the magnetization of the clusters is observed. In the second part, we have investigated different modes of H2O2 adsorption on the lowest-energy isomers of doped clusters. In almost all the cases, the adsorptions on the doped clusters are found to be less exothermic than on the corresponding undoped parent cluster. Our results highlight the essential role of charge transfer into the interaction between H2O2 and doped (TiO2)n clusters, especially for Fe-doped clusters.

  6. Treatment of mature landfill leachate using hybrid processes of hydrogen peroxide and adsorption in an activated carbon fixed bed column.

    Science.gov (United States)

    Eljaiek-Urzola, Monica; Guardiola-Meza, Luis; Ghafoori, Samira; Mehrvar, Mehrab

    2018-02-23

    In this study, the treatment of mature landfill leachate is evaluated by oxidation with hydrogen peroxide (H 2 O 2 ) combined with adsorption in a granular activated carbon (GAC) fixed bed column to determinate the increase in the biodegradability index, the reduction of chemical oxygen demand (COD) as well as the increase in the useful life of the GAC bed. The sample leachate from Loma de Los Cocos Landfill (Cartagena de Indias, Colombia) has a very low biodegradability ratio ranging from 0.034 to 0.048 that makes it difficult to meet the required water quality level according to the regulations. The COD removal is initially monitored in the H 2 O 2 oxidation treatment process. The operating conditions such as pH, H 2 O 2 dosage, and the reaction time are optimized in this process based on the percentage of COD removal. A maximum COD removal of 29.9% is achieved at an initial H 2 O 2 concentration of 5000 mg L -1 with a pH of 8 and the reaction time of 60 min. The hybrid treatment by H 2 O 2 -GAC achieved 97.3% COD removal and 116% increase in the biodegradability ratio (from 0.072 to 0.134) while this ratio was increased by 6.5% with H 2 O 2 alone. Moreover, the useful life of the GAC bed is increased from 45 min in the column fed with raw leachate to 170 min in the column fed with pretreated leachate and 5000 mg L -1 of H 2 O 2 at pH of 8 that subsequently increased the activated carbon adsorption capacity. An adsorption model for leachate treated with H 2 O 2 is also developed.

  7. A study on metal organic framework (MOF-177) synthesis, characterization and hydrogen adsorption -desorption cycles

    Energy Technology Data Exchange (ETDEWEB)

    Viditha, V.; Venkateswer Rao, M.; Srilatha, K.; Himabindu, V. [Centre for Environment, Institute of Science and Technology, Jawaharlal Nehru Technological University Hyderabad, Kukatpally, Hyderabad-500 085, A.P. (India); Yerramilli, Anjaneyulu [Director, TLGVRC, JSU Box 18739, JSU, Jackson, MS 32917-0939 (United States)

    2013-07-01

    Hydrogen has long been considered to be an ideal alternative to fossil-fuel systems and much work has now been done on its storage. There are four main methods of hydrogen storage: as a liquid; as compressed hydrogen; in the form of metal hydrides; and by physisorption. Among all the materials metal organic frameworks (MOFs) are considered to have desirable properties like high porosity, pore volume and high thermal stability. MOF-177 is considered to be an ideal storage material. In this paper we study about its synthesis and hydrogen storage capacities of MOF-177 at different pressures ranging from 25, 50, 75 and 100 bar respectively. The obtained samples are characterized by XRD, BET and SEM. The recorded results show that the obtained hydrogen capacity is 1.1, 2.20, 2.4 and 2.80 wt%. The desorption capacity is 0.9, 2.1, 2.37 and 2.7 wt% at certain temperatures like 373 K.

  8. A review on modification methods to cellulose-based adsorbents to improve adsorption capacity.

    Science.gov (United States)

    Hokkanen, Sanna; Bhatnagar, Amit; Sillanpää, Mika

    2016-03-15

    In recent decades, increased domestic, agricultural and industrial activities worldwide have led to the release of various pollutants, such as toxic heavy metals, inorganic anions, organics, micropollutants and nutrients into the aquatic environment. The removal of these wide varieties of pollutants for better quality of water for various activities is an emerging issue and a robust and eco-friendly treatment technology is needed for the purpose. It is well known that cellulosic materials can be obtained from various natural sources and can be employed as cheap adsorbents. Their adsorption capacities for heavy metal ions and other aquatic pollutants can be significantly affected upon chemical treatment. In general, chemically modified cellulose exhibits higher adsorption capacities for various aquatic pollutants than their unmodified forms. Numerous chemicals have been used for cellulose modifications which include mineral and organic acids, bases, oxidizing agent, organic compounds, etc. This paper reviews the current state of research on the use of cellulose, a naturally occurring material, its modified forms and their efficacy as adsorbents for the removal of various pollutants from waste streams. In this review, an extensive list of various cellulose-based adsorbents from literature has been compiled and their adsorption capacities under various conditions for the removal of various pollutants, as available in the literature, are presented along with highlighting and discussing the key advancement on the preparation of cellulose-based adsorbents. It is evident from the literature survey presented herein that modified cellulose-based adsorbents exhibit good potential for the removal of various aquatic pollutants. However, still there is a need to find out the practical utility of these adsorbents on a commercial scale, leading to the improvement of pollution control. Copyright © 2016 Elsevier Ltd. All rights reserved.

  9. Enhanced Hydrogen Storage Capacity over Electro-synthesized HKUST-1

    Directory of Open Access Journals (Sweden)

    Witri Wahyu Lestari

    2017-12-01

    Full Text Available HKUST-1 [Cu3(1,3,5-BTC2] (BTC = benzene-tri-carboxylate was synthesized using an electrochemical method and tested for hydrogen storage. The obtained material showed a remarkably higher hydrogen uptake over reported HKUST-1 and reached until 4.75 wt% at room temperature and low pressure up to 1.2 bar. This yield was compared to HKUST-1 obtained from the solvothermal method, which showed a hydrogen uptake of only 1.19 wt%. Enhancement of hydrogen sorption of the electro-synthesized product was due to the more appropriate surface area and pore size, effected by the preferable physical interaction between the hydrogen gasses and the copper ions as unsaturated metal centers in the frameworks of HKUST-1.

  10. Excess Adsorption Isotherms of Hydrogen on Activated Carbons from Agricultural Waste Materials.

    Czech Academy of Sciences Publication Activity Database

    Soukup, Karel; Hejtmánek, Vladimír; Cruz, G.J.F.; Jandová, Věra; Šolcová, Olga

    2017-01-01

    Roč. 40, č. 5 (2017), s. 900-906 ISSN 0930-7516. [International Congress of Chemical and Process Engineering CHISA 2016 and the 19th Conference PRES 2016 /22./. Prague, 27.08.2016-31.08.2016] R&D Projects: GA ČR GA15-14228S Grant - others:NUT(PE) 0722-2014/UNT-R Institutional support: RVO:67985858 Keywords : activated carbon * hydrogen * excess adsorption Subject RIV: CI - Industrial Chemistry, Chemical Engineering Impact factor: 2.051, year: 2016

  11. Study of Adsorption of Hydrogen on Al, Cu, Mg, Ti Surfaces in Al Alloy Melt via First Principles Calculation

    Directory of Open Access Journals (Sweden)

    Yu Liu

    2017-01-01

    Full Text Available Adsorption of hydrogen on Al(111, Cu(111, Mg(0001, and Ti(0001 surfaces have been investigated by means of first principles calculation. The calculation of surface energy indicates that Mg(0001 is the most stable surface, while Ti(0001 is the most unstable surface among all the four calculated surfaces. The obtained adsorption energy shows that the interaction between Al and H atoms should be energetically unfavorable, and the adsorption of hydrogen on Mg(0001 surface was found to be energetically preferred. Besides, the stability of hydrogen adsorption on studied surfaces increased in the order of Al(111, Ti(0001, Cu(111, Mg(0001. Calculation results also reveal that hydrogen adsorption on fcc and hcp sites are energetically stable compared with top and bridge sites for Ti(0001, Cu(111, and Mg(0001, while hydrogen adsorbing at the top site of Al(111 is the most unstable state compared with other sites. The calculated results agreed well with results from experiments and values in other calculations.

  12. Ultra-deep adsorptive desulfurization of a model diesel fuel on regenerable Ni-Cu/γ-Al₂O₃ at low temperatures in absence of hydrogen.

    Science.gov (United States)

    Mansouri, Ali; Khodadadi, Abbas Ali; Mortazavi, Yadollah

    2014-04-30

    A model diesel fuel containing 250 ppmw sulfur (as dibenzothiophene) in n-hexadecane was desulfurized at low temperatures in absence of hydrogen, down to about zero ppmwS on a novel adsorbent of well dispersed 3-12 nm Nix-Cu10-x (x=Ni wt%) nanoparticles formed by impregnation on γ-Al2O3 and reduced in H2 at 275 or 450°C. The sorbents were characterized by XRD, TEM-EDX, FESEM-EDS, H2-TPR, TPO, BJH and BET surface area measurement techniques. Effects of various parameters comprising Cu content, reduction and desulfurization temperatures, inhibition by naphthalene, and regeneration of spent sorbents were investigated. As copper is added to nickel: (a) the sorbent reduction temperature shifts to dramatically lower values, (b) sulfur adsorption capacity of the sorbents at lower reduction and desulfurization temperatures is significantly improved, and when 14 wt% Ni5Cu5 sorbent is added to the fuel, the sulfur content reduces from 250 ppmwS to about zero in less than 1 min, (c) loss of adsorption capacity after the regeneration of the spent sorbent reduced at 275°C is significantly diminished, and (d) the selectivity of the sorbents to dibenzothiophene in the presence of naphthalene is improved. A higher reduction temperature tends to agglomerate nickel nanoparticles and reduce the sulfur adsorption capacity. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Hydrogen adsorption and diffusion, and subcritical-crack growth in high strength steels and nickel base alloys

    Science.gov (United States)

    Wei, R. P.; Klier, K.; Simmons, G. W.; Chornet, E.

    1973-01-01

    Embrittlement, or the enhancement of crack growth by gaseous hydrogen in high strength alloys, is of primary interest in selecting alloys for various components in the space shuttle. Embrittlement is known to occur at hydrogen gas pressures ranging from fractions to several hundred atmospheres, and is most severe in the case of martensitic high strength steels. Kinetic information on subcritical crack growth in gaseous hydrogen is sparse at this time. Corroborative information on hydrogen adsorption and diffusion is inadequate to permit a clear determination of the rate controlling process and possible mechanism in hydrogen enhanced crack growth, and for estimating behavior over a range of temperatures and pressures. Therefore, coordinated studies of the kinetics of crack growth, and adsorption and diffusion of hydrogen, using identical materials, have been initiated. Comparable conditions of temperature and pressure will be used in the chemical and mechanical experiments. Inconel 718 alloy and 18Ni(200) maraging steel have been selected for these studies. Results from these studies are expected to provide not only a better understanding of the gaseous hydrogen embrittlement phenomenon itself, but also fundamental information on hydrogen adsorption and diffusion, and crack growth information that can be used directly for design.

  14. Efficient removal and highly selective adsorption of Hg{sup 2+} by polydopamine nanospheres with total recycle capacity

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Xiulan [School of Chemistry and Chemical Engineering, Key Laboratory for Green Processing of Chemical Engineering of Xinjiang bingtuan, Shihezi University, Shihezi 832003 (China); Jia, Xin, E-mail: jiaxin@shzu.edu.cn [School of Chemistry and Chemical Engineering, Key Laboratory for Green Processing of Chemical Engineering of Xinjiang bingtuan, Shihezi University, Shihezi 832003 (China); Zhang, Guoxiang [Gansu Dayu Water-saving Group Co., Ltd, Jiuquan 735000 (China); Hu, Jiamei; Sheng, Wenbo; Ma, Zhiyuan; Lu, Jianjiang; Liu, Zhiyong [School of Chemistry and Chemical Engineering, Key Laboratory for Green Processing of Chemical Engineering of Xinjiang bingtuan, Shihezi University, Shihezi 832003 (China)

    2014-09-30

    Highlights: • The PDA nanospheres with uniform diameter of 150–200 nm were used to remove Hg{sup 2+} efficiently and selectively. • The desorption capacity of PDA nanospheres was 100% in pH 1. • The structure and removal capacity of PDA nanospheres remained almost unchanged after recycling five times. - Abstract: This study reported a new method for efficient removal of Hg{sup 2+} from contaminated water using highly selective adsorptive polydopamine (PDA) nanospheres, which were uniform and had a small diameter (150–200 nm). The adsorption isotherms, kinetics, thermodynamics were investigated. Also, the effects of ionic strength, co-existing ions on removing ability of PDA nanospheres for Hg{sup 2+} were studied. Adsorption of Hg{sup 2+} was very fast and efficient as adsorption equilibrium was completed within 4 h and the maximum adsorption capacities were 1861.72 mg/g, 2037.22 mg/g, and 2076.81 mg/g at 298 K, 313 K, and 328 K respectively, increasing with increasing of temperature. The PDA nanospheres exhibited highly selective adsorption of Hg{sup 2+} and had a total desorption capacity of 100% in hydrochloric acid solution, pH 1. The results showed that the structure of PDA nanospheres remained almost unchanged after recycling five times. Furthermore, X-ray photoelectron spectroscopy (XPS) was employed to determine the elements of PDA nanospheres before and after Hg{sup 2+} adsorption. Considering their efficient and highly Hg{sup 2+} selective adsorption, total recycle capacity, and high stability, PDA nanospheres will be feasible in a number of practical applications.

  15. Influence of Environmental Factors on the Adsorption Capacity and Thermal Conductivity of Silica Nano-Porous Materials.

    Science.gov (United States)

    Zhang, Hu; Gu, Wei; Li, Ming-Jia; Fang, Wen-Zhen; Li, Zeng-Yao; Tao, Wen-Quan

    2015-04-01

    In this work, the influence of temperature and humidity environment on the water vapor adsorption capacity and effective thermal conductivity of silica nano-porous material is conducted within a relative humidity range from 15% to 90% at 25 °C, 40 °C and 55 °C, respectively. The experiment results show that both the temperature and relative humidity have significant influence on the adsorption capacity and effective thermal conductivity of silica nano-porous materials. The adsorption capacity and effective thermal conductivity increase with humidity because of the increases of water vapor concentration. The effective thermal conductivity increases linearly with adsorption saturation capacity at constant temperature. Because adsorption process is exothermic reaction, the increasing temperature is not conducive to the adsorption. But the effective thermal conductivity increases with the increment of temperature at the same water uptake because of the increment of water thermal conductivity with temperature Geometric models and unit cell structure are adopted to predict the effective thermal conductivity and comparisons with the experimental result are made, and for the case of moist silica nano-porous materials with high porosity no quantitative agreement is found. It is believed that the adsorbed water will fill in the nano-pores and gap and form lots of short cuts, leading to a significant reduction of the thermal resistance.

  16. Hydrogen-Induced Adsorption of Carbon Monoxide on the Gold Dimer Cation: A Joint Experimental and DFT Investigation.

    Science.gov (United States)

    Vojkovic, Marin; Rayane, Driss; Antoine, Rodolphe; Broyer, Michel; Allouche, Abdul-Rahman; Mignon, Pierre; Dugourd, Philippe

    2017-06-15

    It is demonstrated, using tandem mass spectrometry and radio frequency ion trap, that the adsorption of a H atom on the gold dimer cation, Au2H+, prevents its dissociation and allows for adsorption of CO. Reaction kinetics are measured by employing a radio frequency ion trap, where Au2+ and CO interact for a given reaction time. The effect of a hydrogen atom is evaluated by comparing reaction rate constants measured for Au2+ and Au2H+. The theoretical results for the adsorption of CO molecules and their reaction characteristics with Au2+ and Au2H+ are found to agree with the experimental findings. The joint investigations provide insights into hydrogen atom adsorption effects and consequent reaction mechanisms.

  17. Hydrogen adsorption and storage on Palladium - functionalized graphene with NH-dopant: A first principles calculation

    Science.gov (United States)

    Faye, Omar; Szpunar, Jerzy A.; Szpunar, Barbara; Beye, Aboubaker Chedikh

    2017-01-01

    We conducted a detailed theoretical investigation of the structural and electronic properties of single and double sided Pd-functionalized graphene and NH-doped Pd-functionalized graphene, which are shown to be efficient materials for hydrogen storage. Nitrene radical dopant was an effective addition required for enhancing the Pd binding on the graphene sheet as well as the storage of hydrogen. We found that up to eight H2 molecules could be adsorbed by double-sided Pd-functionalized graphene at 0 K with an average binding energy in the range 1.315-0.567 eVA gravimetric hydrogen density of 3.622 wt% was reached in the Pd-functionalized graphene on both sides. The binding mechanism of H2 molecules came not only the polarization mechanism between Pd and H atoms but also from the binding of the Pd atoms on the graphene sheet and the orbital hybridization. The most crucial part of our work is measuring the effect of nitrene radical on the H2 adsorption on Pd-functionalized graphene. Our calculations predicted that the addition of NH radicals on Pd-functionalized graphene enhance the binding of H2 molecules, which helps also to avoid the desorption of Pd(H2)n (n = 1-5) complexes from graphene sheet. Our results also predict Pd-functionalized NH-doped graphene is a potential hydrogen storage medium for on-board applications.

  18. An adsorbent with a high adsorption capacity obtained from the cellulose sludge of industrial residues.

    Science.gov (United States)

    Orlandi, Géssica; Cavasotto, Jéssica; Machado, Francisco R S; Colpani, Gustavo L; Magro, Jacir Dal; Dalcanton, Francieli; Mello, Josiane M M; Fiori, Márcio A

    2017-02-01

    One of the major problems in effluent treatment plants of the cellulose and paper industry is the large amount of residual sludge generated. Therefore, this industry is trying to develop new methods to treat such residues and to use them as new products, such as adsorbents. In this regard, the objective of this work was to develop an adsorbent using the raw activated sludge generated by the cellulose and paper industry. The activated cellulose sludge, after being dried, was chemically activated with 42.5% (v/v) phosphoric acid at 85 °C for 1 h and was charred at 500 °C, 600 °C and 700 °C for 2 h. The efficiency of the obtained adsorbent materials was evaluated using kinetic tests with methylene blue solutions. Using the adsorption kinetics, it was verified that the three adsorbents showed the capacity to adsorb dye, and the adsorbent obtained at a temperature of 600 °C showed the highest adsorption capacity of 107.1 mg g-1. The kinetic model that best fit the experimental data was pseudo-second order. The Langmuir-Freudlich isotherm adequately described the experimental data. As a result, the cellulose sludge generated by the cellulose and paper industries could be used as an adsorbent. Copyright © 2016 Elsevier Ltd. All rights reserved.

  19. Antifungal activities against toxigenic Fusarium specie and deoxynivalenol adsorption capacity of ion-exchanged zeolites.

    Science.gov (United States)

    Savi, Geovana D; Cardoso, William A; Furtado, Bianca G; Bortolotto, Tiago; Zanoni, Elton T; Scussel, Rahisa; Rezende, Lucas F; Machado-de-Ávila, Ricardo A; Montedo, Oscar R K; Angioletto, Elidio

    2018-03-04

    Zeolites are often used as adsorbents materials and their loaded cations can be exchanged with metal ions in order to add antimicrobial properties. The aim of this study was to use the 4A zeolite and its derived ion-exchanged forms with Zn2+, Li+, Cu2+ and Co2+ in order to evaluate their antifungal properties against Fusarium graminearum, including their capacity in terms of metal ions release, conidia germination and the deoxynivalenol (DON) adsorption. The zeolites ion-exchanged with Li+, Cu2+, and Co2+ showed an excellent antifungal activity against F. graminearum, using an agar diffusion method, with a zone of inhibition observed around the samples of 45.3 ± 0.6 mm, 25.7 ± 1.5 mm, and 24.7 ± 0.6 mm, respectively. Similar results using agar dilution method were found showing significant growth inhibition of F. graminearum for ion-exchanged zeolites with Zn2+, Li+, Cu2+, and Co2+. The fungi growth inhibition decreased as zeolite-Cu2+>zeolite-Li+>zeolite-Co2+>zeolite-Zn2+. In addition, the conidia germination was strongly affected by ion-exchanged zeolites. With regard to adsorption capacity, results indicate that only zeolite-Li+ were capable of DON adsorption significantly (P < 0.001) with 37% at 2 mg mL-1 concentration. The antifungal effects of the ion-exchanged zeolites can be ascribed to the interactions of the metal ions released from the zeolite structure, especially for zeolite-Li+, which showed to be a promising agent against F. graminearum and its toxin.

  20. Study on the Adsorption Capacities for Airborne Particulates of Landscape Plants in Different Polluted Regions in Beijing (China)

    Science.gov (United States)

    Zhang, Wei-Kang; Wang, Bing; Niu, Xiang

    2015-01-01

    Urban landscape plants are an important component of the urban ecosystem, playing a significant role in the adsorption of airborne particulates and air purification. In this study, six common landscape plants in Beijing were chosen as research subjects, and the adsorption capacities for each different plant leaf and the effects of the leaf structures for the adsorption capacities for particulates were determined. Preliminary results show that needle-leaved tree species adsorbed more airborne particulates than broad-leaved tree species for the same leaf area. Pinus tabuliformis exhibits the highest adsorption capacity, at 3.89 ± 0.026 μg·cm−2, almost two times as much as that of Populus tomentosa (2.00 ± 0.118 μg·cm−2). The adsorption capacities for PM10 of the same tree species leaves, in different polluted regions had significant differences, and the adsorption capacities for PM10 of the tree species leaf beside the Fifth Ring Road were higher than those of the tree species leaves in the Botanical Garden, although the adsorption capacities for PM2.5 of the same tree species in different polluted regions had no significant differences. By determining the soluble ion concentrations of the airborne particulates in two regions, it is suggested that the soluble ion concentrations of PM10 in the atmosphere in the Botanical Garden and beside the Fifth Ring Road have significant differences, while those of PM2.5 in the atmosphere had no significant differences. In different polluted regions there are significant adaptive changes to the leaf structures, and when compared with slightly polluted region, in the seriously polluted region the epidermis cells of the plant leaves shrinked, the surface textures of the leaves became rougher, and the stomas’ frequency and the pubescence length increased. Even though the plant leaves exposed to the seriously polluted region changed significantly, these plants can still grow normally and healthily. PMID:26287227

  1. A theoretical study of hydrogen atoms adsorption and diffusion on PuO{sub 2} (110) surface

    Energy Technology Data Exchange (ETDEWEB)

    Yu, H.L., E-mail: yuhuilong2002@126.com; Tang, T.; Zheng, S.T.; Shi, Y.; Qiu, R.Z.; Luo, W.H.; Meng, D.Q.

    2016-05-05

    The mechanisms of adsorption and diffusion of hydrogen atoms on the PuO{sub 2} (110) surface are investigated by density functional theory corrected for onsite Coulombic interactions (GGA + U). In order to find out the energetically more favorable adsorption site and optimum diffusion path, adsorption energy of atomic H on various sites and the diffusion energy barrier are derived and compared. Our results show that both chemisorption and physisorption exist for H atoms adsorption configurations on PuO{sub 2} (110) surface. Two processes for H diffusion are investigated using the climbing nudged-elastic-band (cNEB) approach. We have identified two diffusion mechanisms, leading to migration of atomic H on the surface and diffusion from surface to subsurface. The energy barriers indicate that it is energetically more favorable for H atom to be on the surface. Hydrogen permeation through purity PuO{sub 2} surface is mainly inhibited from hydrogen atom diffusion from surface to subsurface. - Highlights: • H atoms adsorption on PuO{sub 2} (110) surface are investigated by GGA + U. • Both chemisorption and physisorption exist for H atoms adsorption configurations. • H atoms migration into PuO{sub 2} (100) surface are inhibited with the barrier of 2.15 eV. • H atoms diffusion on PuO{sub 2} (110) surface are difficult at room temperature.

  2. Reservoir capacity estimates in shale plays based on experimental adsorption data

    Science.gov (United States)

    Ngo, Tan

    from different measurement techniques using representative fluids (such as CH4 and CO2) at elevated pressures, and the adsorbed density can range anywhere between the liquid and the solid state of the adsorbate. Whether these discrepancies are associated with the inherent heterogeneity of mudrocks and/or with poor data quality requires more experiments under well-controlled conditions. Nevertheless, it has been found in this study that methane GIP estimates can vary between 10-45% and 10-30%, respectively, depending on whether the free or the total amount of gas is considered. Accordingly, CO2 storage estimates range between 30-90% and 15-50%, due to the larger adsorption capacity and gas density at similar pressure and temperature conditions. A manometric system has been designed and built that allows measuring the adsorption of supercritical fluids in microporous materials. Preliminary adsorption tests have been performed using a microporous 13X zeolite and CO 2 as an adsorbing gas at a temperature of 25oC and 35oC and at pressures up to 500 psi. Under these conditions, adsorption is quantified with a precision of +/- 3%. However, relative differences up to 15-20% have been observed with respect to data published in the literature on the same adsorbent and at similar experimental conditions. While it cannot be fully explained with uncertainty analysis, this discrepancy can be reduced by improving experiment practice, thus including the application of a higher adsorbent's regeneration temperature, of longer equilibrium times and of a careful flushing of the system between the various experimental steps. Based on the results on 13X zeolite, virtual tests have been conducted to predict the performance of the manometric system to measure adsorption on less adsorbing materials, such as mudrocks. The results show that uncertainties in the estimated adsorbed amount are much more significant in shale material and they increase with increasing pressure. In fact, relative

  3. Hydrophobic interaction chromatography of proteins. IV. Protein adsorption capacity and transport in preparative mode.

    Science.gov (United States)

    To, Brian C S; Lenhoff, Abraham M

    2011-01-21

    The adsorption isotherms of four model proteins (lysozyme, α-lactalbumin, ovalbumin, and BSA) on eight commercial phenyl hydrophobic interaction chromatography media were measured. The isotherms were softer than those usually seen in ion-exchange chromatography of proteins, and the static capacities of the media were lower, ranging from 30 to 110 mg/mL, depending on the ammonium sulfate concentration and the protein and adsorbent types. The protein-accessible surface area appears to be the main factor determining the binding capacity, and little correlation was seen with the protein affinities of the adsorbents. Breakthrough experiments showed that the dynamic capacities of the adsorbents at 10% breakthrough were 20-80% of the static capacities, depending on adsorbent type. Protein diffusivities in the adsorbents were estimated from batch uptake experiments using the pore diffusion and homogeneous diffusion models. Protein transport was affected by the adsorbent pore structures. Apparent diffusivities were higher at lower salt concentrations and column loadings, suggesting that adsorbed proteins may retard intraparticle protein transport. The diffusivities estimated from the batch uptake experiments were used to predict column breakthrough behavior. Analytical solutions developed for ion-exchange systems were able to provide accurate predictions for lysozyme breakthrough but not for ovalbumin. Impurities in the ovalbumin solutions used for the breakthrough experiments may have affected the ovalbumin uptake and led to the discrepancies between the predictions and the experimental results. Copyright © 2010 Elsevier B.V. All rights reserved.

  4. Adsorption

    Directory of Open Access Journals (Sweden)

    P. Muthukrishnan

    2017-05-01

    Full Text Available Lannea coromandelica leaf extract (LCLE as a corrosion inhibitor in 1 M H2SO4 was investigated by weight loss and electrochemical techniques. Inhibition efficiency of LCLE was found to increase with increasing concentration but decreased with increasing temperature. Polarization measurements revealed that the LCLE acted as a mixed type inhibitor. Nyquist plots showed that on increasing the LCLE concentration, the charge transfer resistance increased and the double layer capacitance decreased. The adsorption of LCLE on mild steel obeyed the Langmuir adsorption isotherm. FT-IR, XRD, SEM and AFM techniques confirmed the adsorption of LCLE on mild steel surface.

  5. The effect of amorphous silicon surface hydrogenation on morphology, wettability and its implication on the adsorption of proteins

    Energy Technology Data Exchange (ETDEWEB)

    Filali, Larbi, E-mail: larbifilali5@gmail.com [Laboratoire de Physique des Couches Minces et Matériaux pour l' Electronique, Université d' Oran 1, Ahmed Ben Bella, BP 1524, El M' naouar 31100 Oran (Algeria); Brahmi, Yamina; Sib, Jamal Dine [Laboratoire de Physique des Couches Minces et Matériaux pour l' Electronique, Université d' Oran 1, Ahmed Ben Bella, BP 1524, El M' naouar 31100 Oran (Algeria); Bouhekka, Ahmed [Laboratoire de Physique des Couches Minces et Matériaux pour l' Electronique, Université d' Oran 1, Ahmed Ben Bella, BP 1524, El M' naouar 31100 Oran (Algeria); Département de Physique, Université Hassiba Ben Bouali, 02000 Chlef (Algeria); Benlakehal, Djamel; Bouizem, Yahya; Kebab, Aissa; Chahed, Larbi [Laboratoire de Physique des Couches Minces et Matériaux pour l' Electronique, Université d' Oran 1, Ahmed Ben Bella, BP 1524, El M' naouar 31100 Oran (Algeria)

    2016-10-30

    Highlights: • Hydrogenation of the surfaces had the effect of reducing the roughness by way of shadow etching. • Roughness was the driving factor affecting the wettability of the hydrogenated surfaces. • Bovine Serum Albumin proteins favored the surfaces with highest hydrogen content. • Surface modification induced secondary structure change of adsorbed proteins. - Abstract: We study the effect of amorphous silicon (a-Si) surface hydrogenation on Bovine Serum Albumin (BSA) adsorption. A set of (a-Si) films was prepared by radio frequency magnetron sputtering (RFMS) and after deposition; they were treated in molecular hydrogen ambient at different pressures (1–3 Pa). Fourier transform infrared attenuated total reflection (FTIR-ATR) spectroscopy and spectroscopic ellipsometry (SE) were used to study the hydrogenation effect and BSA adsorption. Atomic force microscopy (AFM) was used to evaluate morphological changes caused by hydrogenation. The wettability of the films was measured using contact angle measurement, and in the case of the hydrogenated surfaces, it was found to be driven by surface roughness. FTIR-ATR spectroscopy and SE measurements show that proteins had the strongest affinity toward the surfaces with the highest hydrogen content and their secondary structure was affected by a significant decrease of the α-helix component (-27%) compared with the proteins adsorbed on the un-treated surface, which had a predominantly α-helix (45%) structure. The adsorbed protein layer was found to be densely packed with a large thickness (30.9 nm) on the hydrogen-rich surfaces. The most important result is that the surface hydrogen content was the dominant factor, compared to wettability and morphology, for protein adsorption.

  6. Evaluation of Adsorption Capacity of Montmorillonite and Aluminium-pillared Clay for Pb2+, Cu2+ and Zn2.

    Science.gov (United States)

    Humelnicu, Doina; Ignat, Maria; Suchea, Mirela

    2015-01-01

    Adsorption capacity of the two adsorbents was investigated as a function of contact time between adsorbent and heavy metal ions solutions, the initial heavy metals concentration of the synthetic wastewater, pH value, temperature and adsorbent mass. Preliminary experiments at different pH values between 2.0 and 7.0 were performed, and were observed that maximum adsorption occurs at pH 5 for copper (q(max) = 92.59 mg · g(–1)), 6.0 for lead (qmax = 97.08 mg · g(–1)) and 6.5 for zinc ions (q(max) = 73.52 mg · g(–1)), respectively. The sorption capacity of studied adsorbents for Pb(2+), Cu(2+) and Zn(2+) was calculated using Langmuir and Freundlich models. Thermodynamic parameters – enthalpy change (ΔH(0)), entropychange (ΔS(0)) and free energy (ΔG(0)) – were calculated for predicting the nature of adsorption. Scanning electron micrograph(SEM) revealed changes in the surface morphology of the adsorbent as a result of heavy metal ions adsorption.EDS characterization confirmed qualitatively the presence of adsorbed species in the samples. On the basis of the obtained results the adsorption it was proposed an ordered adsorption: Pb(2+), Cu(2+) and Zn(2+), on the sorbents we investigated.

  7. Enhancing adsorption capacity of toxic malachite green dye through chemically modified breadnut peel: equilibrium, thermodynamics, kinetics and regeneration studies.

    Science.gov (United States)

    Chieng, Hei Ing; Lim, Linda B L; Priyantha, Namal

    2015-01-01

    Breadnut skin, in both its unmodified (KS) and base-modified (BM-KS) forms, was investigated for its potential use as a low-cost adsorbent for the removal of toxic dye, malachite green (MG). Characterization of the adsorbents was carried out using scanning electron microscope, X-ray fluorescence and Fourier transform infra-red spectroscopy. Batch adsorption experiments, carried out under optimized conditions, for the adsorption of MG were fitted using five isotherm models (Langmuir, Freundlich, Dubinin-Radushkevich, Temkin and Sips) and six error functions to determine the best-fit model. The adsorption capacity was greatly enhanced when breadnut skin was chemically modified with NaOH, leading to an adsorption capacity of 353.0 mg g(-1), that was far superior to most reported adsorbents for the removal of MG. Thermodynamics studies indicated that the adsorption of MG was spontaneous on KS and BM-KS, and the reactions were endothermic and exothermic, respectively. Kinetics studies showed that both followed the pseudo-second order. Regeneration experiments on BM-KS indicated that its adsorption capacity was still maintained at>90% even after five cycles. It can be concluded that NaOH-modified breadfruit skin has great potential to be utilized in real-life application as a low-cost adsorbent for the removal of MG in wastewater treatment.

  8. Preparation of mesoporous poly (acrylic acid)/SiO2 composite nanofiber membranes having adsorption capacity for indigo carmine dye

    Science.gov (United States)

    Xu, Ran; Jia, Min; Li, Fengting; Wang, Hongtao; Zhang, Bingru; Qiao, Junlian

    2012-03-01

    Mesoporous poly (acrylic acid)/SiO2 (PAA/SiO2) composite nanofiber membranes functionalized with mercapto groups were fabricated by a sol-gel electrospinning method, and their adsorption capacity for indigo carmine was investigated. The membranes were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy, x-ray powder diffraction (XRD), and nitrogen adsorption-desorption measurement. SEM and TEM observation results showed that the PAA/SiO2 fibers had diameters between 400-800 nm and mesopores with an average pore size of 3.88 nm. The specific surface area of the mesoporous nanofiber membranes was 514.89 m2/g. The characteristic peaks for mercapto group vibration in FTIR and Raman spectra demonstrated that the mercapto groups have been incorporated into the silica skeleton. The adsorption isotherm data of indigo carmine on the membranes fit well with Redlich-Peterson model, and the maximum adsorption capacity calculated was 523.11 mg/g. It was found that the removal rate of indigo carmine by the membranes reached a maximum of 98% in 90 min and the adsorption kinetics followed a pseudo-second-order model. The high adsorption capacity of PAA/SiO2 nanofiber membrane makes it a promising adsorbent for indigo carmine removal from the wastewater.

  9. The Adsorption Capacity and Geotechnical Properties of Modified Clay Containing SSA Used as Landfill Liner-Soil Materials

    Directory of Open Access Journals (Sweden)

    Haijun Lu

    2015-01-01

    Full Text Available The potential of clay containing 0~5% sewage sludge ash (SSA is assessed for use as a landfill liner-soil material. Low temperature N2 adsorption, batch adsorption, permeability, and unconfined compressive strength tests are performed to evaluate pore structure, adsorption capacity, hydraulic conductivity, and unconfined compressive strength of the clays. The pore size distribution of the modified clay containing SSA is mainly composed of micropores (<2 nm and mesopores (2~7 nm. With the increasing of SSA from 0% to 5%, the adsorption capacity of Zn(II and Cu(II to the clay increases 37% and 273%, respectively. The hydraulic conductivity of modified clay is from 3.62 × 10−8 to 2.17 × 10−8 cm/s. At SSA = 3%, the unconfined compressive strength of the clay reaches the maximum value of 601.1 kPa. After the clay containing SSA is contaminated by acid and alkali chemical solutions, the amount of mesopores and hydraulic conductivity increase. The adsorption capacity and unconfined compressive strength of contaminated clay decrease about 2∼44% and 25.7∼38.2%, respectively. The modified clay containing SSA can meet the adsorption and geotechnical requirement of landfill liners.

  10. Hydriding and dehydriding rates and hydrogen-storage capacity of ...

    Indian Academy of Sciences (India)

    Division of Advanced Materials Engineering, Hydrogen & Fuel Cell Research Center, Engineering Research Institute, Chonbuk National University, 664-14 Deokjin-Dong 1Ga Deokjin-Gu Jeonju Jeonbuk, 561-756, South Korea; Department of Materials Engineering, Graduate School, Chonbuk National University, 664-14 ...

  11. Hydrogen storage by adsorption on activated carbon: Investigation of the thermal effects during the charging process

    Energy Technology Data Exchange (ETDEWEB)

    Hermosilla-Lara, G. [Laboratoire d' Ingenierie des Materiaux et des Hautes Pressions, CNRS UPR 1311-Universite Paris 13, 93430 Villetaneuse (France); Laboratoire des Ecoulements Geophysiques et Industriels, BP 53, 38041 Grenoble Cedex 9 (France); Momen, G.; Le Neindre, B.; Hassouni, K. [Laboratoire d' Ingenierie des Materiaux et des Hautes Pressions, CNRS UPR 1311-Universite Paris 13, 93430 Villetaneuse (France); Marty, P.H. [Laboratoire des Ecoulements Geophysiques et Industriels, BP 53, 38041 Grenoble Cedex 9 (France)

    2007-07-15

    This paper presents an investigation of the thermal effects during high-pressure charging of a packed bed hydrogen storage tank. The studied column is packed with activated IRH3 carbon, which has an average surface area of 2600m{sup 2}g{sup -1} and is fed with hydrogen or helium from an external high-pressure source. The temperature at six locations in the storage tank and the pressure value at the bottom of the tank are recorded during the charging stage. Several experiments were carried out to investigate the effect of the initial flow rate on the temperature field in the reservoir and on the duration of the charging process. A study of the respective contribution of adsorption and mechanical dissipation effects to the thermal phenomena is done in the case of hydrogen. Experimental results are compared to those obtained with the commercial code Fluent. A fair agreement is found when comparing typical pressure and temperature evolutions during the tank filling. (author)

  12. Direct observation and modelling of ordered hydrogen adsorption and catalyzed ortho-para conversion on ETS-10 titanosilicate material.

    Science.gov (United States)

    Ricchiardi, Gabriele; Vitillo, Jenny G; Cocina, Donato; Gribov, Evgueni N; Zecchina, Adriano

    2007-06-07

    Hydrogen physisorption on porous high surface materials is investigated for the purpose of hydrogen storage and hydrogen separation, because of its simplicity and intrinsic reversibility. For these purposes, the understanding of the binding of dihydrogen to materials, of the structure of the adsorbed phase and of the ortho-para conversion during thermal and pressure cycles are crucial for the development of new hydrogen adsorbents. We report the direct observation by IR spectroscopic methods of structured hydrogen adsorption on a porous titanosilicate (ETS-10), with resolution of the kinetics of the ortho-para transition, and an interpretation of the structure of the adsorbed phase based on classical atomistic simulations. Distinct infrared signals of o- and p-H2 in different adsorbed states are measured, and the conversion of o- to p-H2 is monitored over a timescale of hours, indicating the presence of a catalyzed reaction. Hydrogen adsorption occurs in three different regimes characterized by well separated IR manifestations: at low pressures ordered 1:1 adducts with Na and K ions exposed in the channels of the material are formed, which gradually convert into ordered 2:1 adducts. Further addition of H2 occurs only through the formation of a disordered condensed phase. The binding enthalpy of the Na+-H2 1:1 adduct is of -8.7+/-0.1 kJ mol(-1), as measured spectroscopically. Modeling of the weak interaction of H2 with the materials requires an accurate force field with a precise description of both dispersion and electrostatics. A novel three body force field for molecular hydrogen is presented, based on the fitting of an accurate PES for the H2-H2 interaction to the experimental dipole polarizability and quadrupole moment. Molecular mechanics simulations of hydrogen adsorption at different coverages confirm the three regimes of adsorption and the structure of the adsorbed phase.

  13. Metal and proton adsorption capacities of natural and cloned Sphagnum mosses.

    Science.gov (United States)

    Gonzalez, Aridane G; Pokrovsky, Oleg S; Beike, Anna K; Reski, Ralf; Di Palma, Anna; Adamo, Paola; Giordano, Simonetta; Fernandez, J Angel

    2016-01-01

    Terrestrial mosses are commonly used as bioindicators of atmospheric pollution. However, there is a lack of standardization of the biomonitoring preparation technique and the efficiency of metal adsorption by various moss species is poorly known. This is especially true for in vitro-cultivated moss clones, which are promising candidates for a standardized moss-bag technique. We studied the adsorption of copper and zinc on naturally grown Sphagnum peat moss in comparison with in vitro-cultivated Sphagnum palustre samples in order to provide their physico-chemical characterization and to test the possibility of using cloned peat mosses as bioindicators within the protocol of moss-bag technique. We demonstrate that in vitro-grown clones of S. palustre exhibit acid-base properties similar to those of naturally grown Sphagnum samples, whereas the zinc adsorption capacity of the clones is approx. twice higher than that of the samples from the field. At the same time, the field samples adsorbed 30-50% higher amount of Cu(2+) compared to that of the clones. This contrast may be related to fine differences in the bulk chemical composition, specific surface area, morphological features, type and abundance of binding sites at the cell surfaces and in the aqueous solution of natural and cloned Sphagnum. The clones exhibited much lower concentration of most metal pollutants in their tissues relative to the natural samples thus making the former better indicators of low metal loading. Overall, in vitro-produced clones of S. palustre can be considered as an adequate, environmentally benign substitution for protected natural Sphagnum sp. samples to be used in moss-bags for atmospheric monitoring. Copyright © 2015 Elsevier Inc. All rights reserved.

  14. Adsorption capacities of poly-γ-glutamic acid and its sodium salt for cesium removal from radioactive wastewaters.

    Science.gov (United States)

    Sakamoto, Shigeki; Kawase, Yoshinori

    2016-12-01

    Cesium removal from radioactive wastewaters was examined using water-insoluble poly-γ-glutamic acid (γ-PGA) and water-soluble sodium salt form poly-γ-L-glutamic acid (γ-PGANa) as biosorbents. The maximum adsorption capacities at equilibrium of γ-PGA and γ-PGANa for Cs were 345 mg-Cs(g-γ-PGA)-1 at pH 6.0 and 290 mg-Cs(g-γ-PGANa)-1 at pH 9.0, respectively. At lower pH  pKa, the adsorption of Cs was significantly facilitated due to ionization of carboxyl groups to carboxylate ion. Adsorption of Cs at pH > 9.0 was inhibited due to the hydrolysis of Cs. The Langmuir model could successfully describe the isotherm data. For γ-PGA and γ-PGANa, the maximum adsorption capacities at equilibrium in the Langmuir model were 446 and 333 mg-Cs(g-adsorbent)-1, respectively. The high adsorption capacities confirmed a potential utilization of γ-PGA and γ-PGANa for Cs removal. The adsorption of Cs by both γ-PGA and γ-PGANa attained the equilibrium within 0.5 min. The very quick equilibration is a benefit from the viewpoint of practical application. The spectra of FT-IR and XPS before and after adsorption confirmed the adsorption of Cs onto γ-PGA and γ-PGANa via electrostatic interaction with carboxylate anions. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Facile and green fabrication of cation exchange membrane adsorber with unprecedented adsorption capacity for protein purification.

    Science.gov (United States)

    Khan, M Kamran; Luo, Jianquan; Khan, Rashid; Fan, Jinxin; Wan, Yinhua

    2017-10-27

    Fabricating membrane adsorbers with high adsorption capacity and appreciable throughput for the separation and purification of protein products is challenging in biomedical and pharmaceutical industries. Herein, we report the synthesis of a novel membrane adsorber by functionalizing a nylon microfiltration membrane with alginate dialdehyde (ADA) followed by sulphonic addition, without any solvent usage, and its successful application in the purification of lysozyme. Taking advantage of abundant dual cation exchange (CEX) groups on sulphonic-ADA (S-ADA) ligands, this novel S-ADA-nylon membrane adsorber showed an unprecedented static binding capicity of 286mg/mL for lysozyme adsorption. Meanwhile, the prepared membrane adsorber could be easily regenerated (complete protein elution) under mild conditions and be reused at least for five times. Featured with a unique selectivity, the S-ADA-nylon membrane also captured lysozyme from chicken egg white solution with a high purity (100%) and a high recovery of 98%. The purified lysozyme showed similar specific activity as commercial product. The present work provides a facile, green and low-cost approach for the preparation of high-performance membrane adsorbers, which has a great potential in protein production. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Preparation, characterization and phenol adsorption capacity of activated carbons from African beech wood sawdust

    Directory of Open Access Journals (Sweden)

    N.T. Abdel-Ghani

    2016-05-01

    Full Text Available In the present study, different activated carbons were prepared from carbonized African beech wood sawdust by potassium hydroxide activation. The activated carbons were characterized by brunauer–emmett–teller, scanning electron microscope, fourier transform infrared spectroscopy, and thermogravimetric analyzer. The phenol adsorption capacity of the prepared carbons was evaluated. The different factors affecting phenol’s removal were studied including: contact time, solution pH and initial phenol concentration. The optimum phenol removal was obtained after a contact time of 300 min. and at an initial phenol solution pH 7. The maximum removal percentages were determined at 5mg/l initial phenol concentration as 79, 93, 94 and 98% for AC0, AC1, AC2 and AC3; respectively. The adsorption of phenol on African beech sawdust activated carbons was found to follow the Lagergren first order kinetics and the intraparticle diffusion mechanism gave a good fit to the experimental data. The isothermal models applied fitted the experimental data in the order: Langmuir> Dubinin–Radushkevich> Freundlich and Temkin.

  17. Synthesis of polycationic bentonite-ionene complexes and their benzene adsorption capacity

    Directory of Open Access Journals (Sweden)

    Valquíria Campos

    2015-04-01

    Full Text Available The purpose of this work was to structurally modify clays in order to incorporate water-insoluble molecules, such as petroleum hydrocarbons. The potential for ion exchange of quaternary ammonium salts was studied, which revealed their ability to interact with anions on the cationic surface, for environmental applications of the material. Ionenes, also known as polycations, have many potential uses in environmental applications. In this work, cationic aliphatic ammonium polyionenes, specifically 3,6-ionene and 3,6-dodecylionene, were prepared for incorporation into clay to form bentonite-ionene complexes. The intercalation of bentonite with ionene polymers resulted in an increase in the basal spacing of 3,6-dodecylionene from 1.5-3.5 nm. The higher d001 spacing of 3,6-dodecylionene samples than that of 3,6-ionene samples may be attributed to their longer tail length. The behavior of the TG/DTG curves and the activation energy values suggest that 3,6-dodecylionene (E = 174.85 kJ mol–1 is thermally more stable than 3,6 ionene (E = 115.52 kJ mol–1 complexes. The adsorption of benzene by 3,6-ionene and 3,6-dodecylionene was also investigated. The increase in benzene concentrations resulted in increased benzene adsorption by the sorbents tested in this work. The sorption capacity of benzene on ionene-modified bentonite was in the order of 3,6-dodecylionene > 3,6-ionene.

  18. Final Project Report for DOE/EERE High-Capacity and Low-Cost Hydrogen-Storage Sorbents for Automotive Applications

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Hong-Cai [Texas A & M Univ., College Station, TX (United States); Liu, Di-Jia [Texas A & M Univ., College Station, TX (United States)

    2017-12-01

    This report provides a review of the objectives, progress, and milestones of the research conducted during this project on the topic of developing innovative metal-organic frameworks (MOFs) and porous organic polymers (POPs) for high-capacity and low-cost hydrogen-storage sorbents in automotive applications.1 The objectives of the proposed research were to develop new materials as next-generation hydrogen storage sorbents that meet or exceed DOE’s 2017 performance targets of gravimetric capacity of 0.055 kg H2/kgsystem and volumetric capacity of 0.040 kg H2/Lsystem at a cost of $400/kg H2 stored. Texas A&M University (TAMU) and Argonne National Laboratory (ANL) collaborated in developing low-cost and high-capacity hydrogen-storage sorbents with appropriate stability, sorption kinetics, and thermal conductivity. The research scope and methods developed to achieve the project’s goals include the following: Advanced ligand design and synthesis to construct MOF sorbents with optimal hydrogen storage capacities, low cost and high stability; Substantially improve the hydrogen uptake capacity and chemical stability of MOF-based sorbents by incorporating high valent metal ions during synthesis or through the post-synthetic metal metathesis oxidation approach; Enhance sorbent storage capacity through material engineering and characterization; Generate a better understanding of the H2-sorbent interaction through advanced characterization and simulation. Over the course of the project 5 different MOFs were developed and studied: PCN-250, PCN-12, PCN-12’, PCN-608 and PCN-609.2-3 Two different samples were submitted to the National Renewable Energy Laboratory (NREL) in order to validate their hydrogen adsorption capacity, PCN-250 and PCN-12. Neither of these samples reached the project’s Go/No-Go requirements but the data obtained did further prove the hypothesis that the presence of open metal

  19. Insight into chemoselectivity of nitroarene hydrogenation: A DFT-D3 study of nitroarene adsorption on metal surfaces under the realistic reaction conditions

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lidong [Key Laboratory for Advanced Materials, Center for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237 (China); Cao, Xiao-Ming, E-mail: xmcao@ecust.edu.cn [Key Laboratory for Advanced Materials, Center for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237 (China); Hu, P., E-mail: p.hu@qub.ac.uk [Key Laboratory for Advanced Materials, Center for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237 (China); School of Chemistry and Chemical Engineering, The Queen’s University of Belfast, Belfast, BT9 5AG (United Kingdom)

    2017-01-15

    Highlights: • Comparing the chemical bonding strengths between different functional groups of nitroarenes and metal surfaces. • Obtaining the variation trends of adsorption configurations of nitrobenzene and 4-nitrostyrene against their coverage. • Identifying the coverage of nitroarene and hydrogen on Pt(111) and Au(111) under the realistic hydrogenation condition. • Proposing Gibbs free adsorption energy per surface area as a descriptor to roughly evaluate the hydrogenation selectivity. - Abstract: The adsorption of nitrobenzene and 4-nitrostyrene on the Pt(111) and the Au(111) surfaces under the general reaction condition of nitroarene catalytic hydrogenation is investigated utilizing periodic density functional theory calculations with the Grimme’s empirical three-body dispersion correction to understand the influence of adsorption configurations on chemoselectivity of nitroarene compound hydrogenation. It is found that at the low coverage both nitrobenzene and 4-nitrostyrene tend to adsorb paralleling to the Pt(111) and the Au(111) surfaces. Based on the crystal orbital Hamilton population analysis, it is found that the chemical bonding between nitro group and Pt(111) surface is weak. The adsorption configurations of nitrobenzene and 4-nitrostyrene are determined by the chemisorption strength of phenyl group and vinyl group. Under the reaction condition, the 1/9 ML nitrobenzene and 4/9 ML hydrogen atom can be coadsorbed while the 1/6 ML 4-nitrostyrene and 1/3 ML hydrogen atom can be coadsorbed on Pt(111). With the increase of the coverage, nitrobenzene still remains its paralleled adsorption configuration while the adsorption configuration of 4-nitrostyrene is switched to the tilted adsorption configuration through vinyl group without the chemisorption of phenyl and nitro group on Pt(111). In addition, the competitive adsorption with hydrogen will not change the adsorption configuration of nitrobenzene and 4-nitrostyrene under the reaction condition

  20. Nanoporous spongy graphene: Potential applications for hydrogen adsorption and selective gas separation

    Energy Technology Data Exchange (ETDEWEB)

    Kostoglou, Nikolaos, E-mail: nikolaos.kostoglou@stud.unileoben.ac.at [Department of Mechanical and Manufacturing Engineering, University of Cyprus, 1678 Nicosia (Cyprus); Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, 8700 Leoben (Austria); Constantinides, Georgios [Research Unit for Nanostructured Materials Systems, Department of Mechanical Engineering and Materials Science and Engineering, Cyprus University of Technology, 3036 Lemesos (Cyprus); Charalambopoulou, Georgia; Steriotis, Theodore [National Center for Scientific Research Demokritos, Agia Paraskevi Attikis, 15310 Athens (Greece); Polychronopoulou, Kyriaki [Department of Mechanical Engineering, Khalifa University of Science, Technology and Research, Abu Dhabi (United Arab Emirates); Li, Yuanqing; Liao, Kin [Department of Aerospace Engineering, Khalifa University of Science, Technology and Research, Abu Dhabi (United Arab Emirates); Ryzhkov, Vladislav [Nanotube Production Department, Fibrtec Incorporation, TX, 75551 Atlanta (United States); Mitterer, Christian [Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, 8700 Leoben (Austria); Rebholz, Claus, E-mail: claus@ucy.ac.cy [Department of Mechanical and Manufacturing Engineering, University of Cyprus, 1678 Nicosia (Cyprus)

    2015-12-01

    In the present work, a nanoporous (pore width ~ 0.7 nm) graphene-based sponge-like material with large surface area (~ 350 m{sup 2}/g) was synthesized by wet chemical reduction of graphene oxide in combination with freeze-drying. Surface morphology and elemental composition were studied by scanning and transmission electron microscopy combined with energy dispersive X-ray spectroscopy. Surface chemistry was qualitatively examined by Fourier-transform infrared spectroscopy, while the respective structure was investigated by X-ray diffraction analysis. Textural properties, including Brunauer–Emmet–Teller (BET) surface area, micropore volume and surface area as well as pore size distribution, were deduced from nitrogen gas adsorption/desorption data obtained at 77 K and up to 1 bar. Potential use of the spongy graphene for gas storage and separation applications was preliminarily assessed by low-pressure (0–1 bar) H{sub 2}, CO{sub 2} and CH{sub 4} sorption measurements at different temperatures (77, 273 and 298 K). The adsorption capacities for each gas were evaluated up to ~ 1 bar, the isosteric enthalpies of adsorption for CO{sub 2} (28–33 kJ/mol) and CH{sub 4} (30–38 kJ/mol) were calculated using the Clausius–Clapeyron equation, while the CO{sub 2}/CH{sub 4} gas selectivity (up to 95:1) was estimated using the Ideal Adsorbed Solution Theory (IAST). - Highlights: • Nanoporous sponge produced by chemical reduction of graphene oxide and freeze-drying • Characterization performed using SEM, EDS, TEM, FT-IR, BET and XRD methods • Gas storage performance evaluated towards H{sub 2}, CO{sub 2} and CH{sub 4} adsorption up to 1 bar • CO{sub 2} over CH{sub 4} gas selectivity estimated between 45 and 95 at 273 K using the IAST model.

  1. Filtration capacity on rapid filters and adsorption characteristics of polystyrene granules.

    Science.gov (United States)

    Schöntag, Juliana M; Moreira, Filipe M; Sens, Maurício L

    2017-08-01

    Polystyrene (PS) beads have been studied as a possible filter element, with the aim of increasing the effective production of water in treatment plants. Being a granular material of an effective size of 0.68 mm, sphericity of 0.96 and density of 1046 kg/m3, the use of PS beads may provide washing water savings because they require low velocities for expansion during backwash. However, other aspects must be considered before the adoption of this material, such as the filtration mechanisms associated with it. Analyses of turbidity retention and head loss variation throughout the filter run were observed, and acceptable filtration rates were achieved (pilot tests). There was bit adhesion of particulates on bead surfaces, which was observed by scanning electron microscopy. The beads showed a low adsorption capacity, which was assessed using methylene blue (lab tests).

  2. A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

    NARCIS (Netherlands)

    Boateng, Isaac W.; Tia, Richard; Adei, Evans; Dzade, N.Y.|info:eu-repo/dai/nl/41249311X; Catlow, C. Richard A.; de Leeuw, Nora H.|info:eu-repo/dai/nl/376421061

    2017-01-01

    The ABO3 perovskite lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel–metal hydride batteries, energy storage and catalysis. However, the electrochemical hydrogen adsorption mechanism on LaFeO3 surfaces remains under debate. In the present study, we have

  3. Effect of the both texture and electrical properties of activated carbon on the CO{sub 2} adsorption capacity

    Energy Technology Data Exchange (ETDEWEB)

    Djeridi, W. [Research Laboratory: Engineering Process and Industrial Systems, National school of Engineers of Gabes, University of Gabes, St Omar Ibn Elkhattab, 6029 Gabes (Tunisia); Chimistry laboratory of Provence, University Aix-Marseille I, II, III- CNRS, UMR 6264, Centre de Saint Jerome, 13397 Marseille (France); Ouederni, A. [Research Laboratory: Engineering Process and Industrial Systems, National school of Engineers of Gabes, University of Gabes, St Omar Ibn Elkhattab, 6029 Gabes (Tunisia); Mansour, N.Ben [National Nanotechnology Research Centre, KACST, Riyadh (Saudi Arabia); Llewellyn, P.L. [Chimistry laboratory of Provence, University Aix-Marseille I, II, III- CNRS, UMR 6264, Centre de Saint Jerome, 13397 Marseille (France); Alyamani, A. [National Nanotechnology Research Centre, KACST, Riyadh (Saudi Arabia); El Mir, L., E-mail: djeridiwahid@yahoo.fr [Laboratory of Physics of Materials and Nanomaterials Applied at Environment (LaPhyMNE), Gabes University, Faculty of Sciences in Gabes, Gabes (Tunisia); Al Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Sciences, Department of Physics, 11623 Riyadh (Saudi Arabia)

    2016-01-15

    Highlights: • A series of activated carbon pellet without binder was prepared by chemical activation. • Carbon dioxide storage isotherm at 30 °C and up to 25 bars was measured for the microporous carbon. • Adsorption enthalpies have been correlated with the carbon dioxide uptake. • Pyrolysis temperature effect on the electrical conductivity of the samples. • Impact of the both texture and electrical properties on CO{sub 2} adsorption capacity have been deducted - Abstract: A series of activated carbon pellets (ACP) based on olive stones were studied for CO{sub 2} storage application. The surface area, pore volume, and pore diameter were evaluated from the analysis of N{sub 2} adsorption isotherm data. The characterization of carbon materials was performed by scanning electron microscopy (SEM), the powder X-ray diffraction (PXRD) and transmission electron microscopy (TEM). The adsorption enthalpies were obtained by microcalorimetry. The effect of pyrolysis temperature on textural, electrical conductivity and gas adsorption capacities of the ACP were investigated by adsorbing CO{sub 2} at 303 K in the pressure range of 0–2.3 MPa. In fact the electrical conductivity is strongly affected by the microporosity of the samples and the size of the micropore. It increases when the pore size decreases which affect the CO{sub 2} adsorption. Also with increases temperature the free electrons concentration on the surface increases which affect the interaction of the adsorbed gas molecules.

  4. Response to Comment on “Modeling Maximum Adsorption Capacities of Soot and Soot-like Materials for PAHs and PCBs”

    NARCIS (Netherlands)

    Noort, van P.C.M.; Jonker, M.T.O.; Koelmans, A.A.

    2005-01-01

    A comment by John C. Fetzer on modeling maximum adsorption capacities of soot and soot-like materials for PAH and PCB and the adsorption behavior of PAH on soots and on other adsorptive materials is presented. The authors (van Noort et al.) base their model on van der Waal's forces only. This may be

  5. Adsorption characteristics of adsorbent resins and antioxidant capacity for enrichment of phenolics from two-phase olive waste.

    Science.gov (United States)

    Wang, Zhihong; Wang, Chengzhang; Yuan, Jiaojiao; Zhang, Changwei

    2017-01-01

    In this study, the adsorption properties of nine resins including polyamide resin (30-60), polyamide resin (60-100) AB-8, S-8, D-101, NKA-9, NKA-II, XDA-1 and XDA-4 for enrichment phenolics of the olive waste were investigated. XDA-1 and NKA-II were chosen for further study due to their outstanding adsorption and desorption capacity. XDA-1 and NKA-II had similar adsorption and desorption behaviors for phenolics of olive waste. The adsorption mechanism could be better explained by pseudo second-order kinetics model and Freundlich isotherm model, and the adsorption processes were spontaneously and exothermic. The experiment of gradient elution were carried out through treated XDA-1 resins column, the result indicated the total phenolics were mainly obtained from the 40% and 60% ethanol fraction. The order of antioxidant capacity by DPPH  , ABTS+ radical and FRAP assay was similar with the content of phenolics from fraction elution. The compositions of phenolics from different elution fractions were determined by reversed phase-HPLC-DAD method. Gallic acid, hydroxytyrosol, tyrosol and ferulic acid were the major constituent in the fraction elute, and the content of hydroxytyrosol reached to the 41.69mg/g. The above results revealed the synergistic effects of the different phenolics contribute to the antioxidant capacity. Copyright © 2016 Elsevier B.V. All rights reserved.

  6. Dose-dependent adsorptive capacity of activated charcoal for gastrointestinal decontamination of a simulated paracetamol overdose in human volunteers

    DEFF Research Database (Denmark)

    Gude, Anne-Bolette Jill; Hoegberg, Lotte Christine Groth; Riis Angelo, Helle

    2010-01-01

    The amount of activated charcoal needed to treat drug overdoses has arbitrarily been set at a charcoal-drug ratio of 10:1. Recent in vitro studies have shown a larger adsorptive capacity for activated charcoal when used in a model of paracetamol overdose. In the present study, we investigated whe...

  7. Adsorption isotherms for hydrogen chloride (HCl) on ice surfaces between 190 and 220 K.

    Science.gov (United States)

    Zimmermann, S; Kippenberger, M; Schuster, G; Crowley, J N

    2016-05-18

    The interaction of hydrogen chloride (HCl) with ice surfaces at temperatures between 190 and 220 K was investigated using a coated-wall flow-tube connected to a chemical ionization mass spectrometer. Equilibrium surface coverages of HCl were determined at gas phase concentrations as low as 2 × 10(9) molecules cm(-3) (∼4 × 10(-8) Torr at 200 K) to derive Langmuir adsorption isotherms. The data are described by a temperature independent partition coefficient: KLang = (3.7 ± 0.2) × 10(-11) cm(3) molecule(-1) with a saturation surface coverage Nmax = (2.0 ± 0.2) × 10(14) molecules cm(-2). The lack of a systematic dependence of KLang on temperature contrasts the behaviour of numerous trace gases which adsorb onto ice via hydrogen bonding and is most likely related to the ionization of HCl at the surface. The results are compared to previous laboratory studies, and the equilibrium partitioning of HCl to ice surfaces under conditions relevant to the atmosphere is evaluated.

  8. Trends in the adsorption and reactivity of hydrogen on magnesium silicate nanoclusters.

    Science.gov (United States)

    Oueslati, Ichraf; Kerkeni, Boutheïna; Bromley, Stefan T

    2015-04-14

    We study nanoclusters of Mg-rich olivine and pyroxene (having (MgO)6(SiO2)3 and (MgO)4(SiO2)4 compositions) with respect to their reactivity towards hydrogen atoms, using density functional calculations. Ultrasmall silicate particles are fundamental intermediates in cosmic dust grain formation and processing, and are thought to make up a significant mass fraction of the grain population. Due to their nanoscale dimensions and high surface area to bulk ratios, they are likely to also have a disproportionately large influence on surface chemistry in the interstellar medium. This work investigates the potential role of silicate nanoclusters in vital interstellar hydrogen-based chemistry by studying atomic H adsorption and H2 formation. Our extensive set of calculations confirm the generality of a Brønsted-Evans-Polanyi (BEP) relation between the H2 reaction barrier and the 2Hchem binding energy, suggesting it to be independent of silicate dust grain shape, size, crystallinity and composition. Our results also suggest that amorphous/porous grains with forsteritic composition would tend to dissociate H2, but relatively Mg-poor silicate grains (e.g. enstatite composition) and/or more crystalline/compact silicate grains would tend to catalyse H2 formation. The high structural thermostability of silicate nanoclusters with respect to the heat released during exothermic H2 formation reactions is also verified.

  9. Efficient Removal of Co2+ from Aqueous Solution by 3-Aminopropyltriethoxysilane Functionalized Montmorillonite with Enhanced Adsorption Capacity.

    Directory of Open Access Journals (Sweden)

    Zhujian Huang

    Full Text Available To achieve a satisfactory removal efficiency of heavy metal ions from wastewater, silane-functionalized montmorillonite with abundant ligand-binding sites (-NH2 was synthesized as an efficient adsorbent. Ca-montmorillonite (Ca-Mt was functionalized with 3-aminopropyl triethoxysilane (APTES to obtain the APTES-Mt products (APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt, APTES4.0CEC-Mt with enhanced adsorption capacity for Co2+. The physico-chemical properties of the synthesized adsorbents were characterized by spectroscopic and microscopic methods, and the results demonstrated that APTES was successfully intercalated into the gallery of Ca-Mt or grafted onto the surface of Ca-Mt through Si-O bonds. The effect of solution pH, ionic strength, temperature, initial concentrations and contact time on adsorption of Co2+ by APTES-Mt was evaluated. The results indicated that adsorption of Co2+ onto Ca-Mt, APTES1.0CEC-Mt and APTES2.0CEC-Mt can be considered to be a pseudo-second-order process. In contrast, adsorption of Co2+ onto APTES3.0CEC-Mt and APTES4.0CEC-Mt fitted well with the pseudo-first-order kinetics. The adsorption isotherms were described by the Langmuir model, and the maximum adsorption capacities of APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt and APTES4.0CEC-Mt were 25.1, 33.8, 61.6, and 61.9 mg·g-1, respectively. In addition, reaction temperature had no impact on the adsorption capacity, while both the pH and ionic strength significantly affected the adsorption process. A synergistic effect of ion exchange and coordination interactions on adsorption was observed, thereby leading to a significant enhancement of Co2+ adsorption by the composites. Thus, APTES-Mt could be a cost-effective and environmental-friendly adsorbent, with potential for treating Co2+-rich wastewater.

  10. Effects of decreasing activated carbon particle diameter from 30 μm to 140 nm on equilibrium adsorption capacity.

    Science.gov (United States)

    Pan, Long; Nishimura, Yuki; Takaesu, Hideki; Matsui, Yoshihiko; Matsushita, Taku; Shirasaki, Nobutaka

    2017-11-01

    The capacity of activated carbon particles with median diameters (D50s) of >∼1 μm for adsorption of hydrophobic micropollutants such as 2-methylisolborneol (MIB) increases with decreasing particle size because the pollutants are adsorbed mostly on the exterior (shell) of the particles owing to the limited diffusion penetration depth. However, particles with D50s of adsorption capacities for MIB and several other environmentally relevant adsorbates. The adsorption capacities for low-molecular-weight adsorbates, including MIB, deceased with decreasing particle size for D50s of less than a few micrometers, whereas adsorption capacities increased with decreasing particle size for larger particles. The oxygen content of the particles increased substantially with decreasing particle size for D50s of less than a few micrometers, and oxygen content was negatively correlated with adsorption capacity. The decrease in adsorption capacity with decreasing particle size for the smaller particles was due to particle oxidation during the micromilling procedure used to decrease D50 to ∼140 nm. When oxidation was partially inhibited, the MIB adsorption capacity decrease was attenuated. For high-molecular-weight adsorbates, adsorption capacity increased with decreasing particle size over the entire range of tested particle sizes, even though particle oxygen content increased with decreasing particle size. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. A Novel Exopolysaccharide with Metal Adsorption Capacity Produced by a Marine Bacterium Alteromonas sp. JL2810

    Science.gov (United States)

    Zhang, Zilian; Cai, Ruanhong; Zhang, Wenhui; Fu, Yingnan; Jiao, Nianzhi

    2017-01-01

    Most marine bacteria can produce exopolysaccharides (EPS). However, very few structures of EPS produced by marine bacteria have been determined. The characterization of EPS structure is important for the elucidation of their biological functions and ecological roles. In this study, the structure of EPS produced by a marine bacterium, Alteromonas sp. JL2810, was characterized, and the biosorption of the EPS for heavy metals Cu2+, Ni2+, and Cr6+ was also investigated. Nuclear magnetic resonance (NMR) analysis indicated that the JL2810 EPS have a novel structure consisting of the repeating unit of [-3)-α-Rhap-(1→3)-α-Manp-(1→4)-α-3OAc-GalAp-(1→]. The biosorption of the EPS for heavy metals was affected by a medium pH; the maximum biosorption capacities for Cu2+ and Ni2+ were 140.8 ± 8.2 mg/g and 226.3 ± 3.3 mg/g at pH 5.0; however, for Cr6+ it was 215.2 ± 5.1 mg/g at pH 5.5. Infrared spectrometry analysis demonstrated that the groups of O-H, C=O, and C-O-C were the main function groups for the adsorption of JL2810 EPS with the heavy metals. The adsorption equilibrium of JL2810 EPS for Ni2+ was further analyzed, and the equilibrium data could be better represented by the Langmuir isotherm model. The novel EPS could be potentially used in industrial applications as a novel bio-resource for the removal of heavy metals. PMID:28604644

  12. Remarkable adsorptive removal of nitrogen-containing compounds from a model fuel by a graphene oxide/MIL-101 composite through a combined effect of improved porosity and hydrogen bonding.

    Science.gov (United States)

    Ahmed, Imteaz; Jhung, Sung Hwa

    2016-08-15

    A composite was prepared by combining a highly porous metal-organic framework (MOF), MIL-101 (Cr-benzenedicarboxylate), and graphene oxide (GnO). The porosity of the composite increased appreciably by the addition of GnO up to a specific amount in the MOF, though further increases in the quantity of GnO was detrimental to porosity. The improved porosity of the GnO/MIL-101 composite was utilized for adsorptive denitrogenation (ADN) of a model fuel where indole (IND) and quinoline (QUI) were used as nitrogen-containing compounds (NCCs). It was found that both IND and QUI showed improved adsorption on the composite compared with pristine MIL-101 or GnO due to the improved porosity of the composite. Interestingly, the improvement in adsorption of IND was much higher than the quantity estimated for the porosity. Importantly, GnO/MIL-101 showed the highest adsorption capacities for NCCs. Irrespective of the studied solvents and co-presence of IND and QUI, the composite adsorbent performed ADN most effectively. This remarkable improvement is explained by the additional mechanism of hydrogen bonding between the surface functional groups of GnO and the hydrogen attached to the nitrogen atom of IND. This hydrogen bonding mechanism is also supported by the results of the adsorption of pyrrole and methylpyrrole. On the other hand, QUI does not show hydrogen-bonding capability, and therefore, its enhanced adsorption originates from only the increased porosity of the adsorbents. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mulder, F.M. [Department of Radiation, Radionuclides and Reactors, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629JB Delft (Netherlands)], E-mail: f.m.mulder@tudelft.nl; Dingemans, T.J. [Faculty of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS Delft (Netherlands); Schimmel, H.G. [Department of Radiation, Radionuclides and Reactors, Faculty of Applied Sciences, Delft University of Technology, Mekelweg 15, 2629JB Delft (Netherlands); Ramirez-Cuesta, A.J. [ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX (United Kingdom); Kearley, G.J. [Bragg Institute, Building 87, Australian Nuclear Science and Technology Organisation, PMB 1 Menai, NSW 2234 (Australia)

    2008-07-03

    Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Ferey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials ({approx}550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

  14. Hydrogen adsorption strength and sites in the metal organic framework MOF5: Comparing experiment and model calculations

    Science.gov (United States)

    Mulder, F. M.; Dingemans, T. J.; Schimmel, H. G.; Ramirez-Cuesta, A. J.; Kearley, G. J.

    2008-07-01

    Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MOF's) appears a novel route towards hydrogen storage materials [N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127; J.L.C. Rowsell, A.R. Millward, K. Sung Park, O.M. Yaghi, J. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry, T. Bataille, G. Férey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for nanoporous carbon materials (˜550 K) [H.G. Schimmel, G.J. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments of the INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data [T. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504].

  15. Edge-functionalized nanoporous carbons for high adsorption capacity and selectivity of CO2 over N2

    Science.gov (United States)

    Zhou, Sainan; Guo, Chen; Wu, Zhonghua; Wang, Maohuai; Wang, Zhaojie; Wei, Shuxian; Li, Shaoren; Lu, Xiaoqing

    2017-07-01

    Single-component adsorption and competitive behavior of binary CO2/N2 mixture in the edge-functionalized nanoporous carbons (NPCs) were investigated by grand canonical Monte Carlo simulation. Results demonstrated that edge-functionalization effectively improved the pore topology and morphological characteristics of NPCs. Evaluation of adsorption capacity and analyses of the isosteric heat and radial distribution functions confirmed that edge-functionalization can evidently enhance the single-component adsorption of CO2/N2. Temperature had a negative effect on the single-component adsorption of CO2/N2 whereas pressure had a positive effect before adsorption reaches a stable equilibrium state. Edge-functionalization can significantly increase the selectivity of CO2 over N2 in NPCs, which demonstrate the following sequence according to selectivity: NH2sbnd NPC > COOHsbnd NPC > OHsbnd NPC > Hsbnd NPC > NPC. The increased CO2 molar fraction in the binary CO2/N2 mixture decreased the selectivity and saturation pressure to reach a stable equilibrium state. Overall, this work highlighted the effects of edge-functionalization on the adsorption and separation of CO2/N2 in NPCs, and provided an effective strategy for designing and screening adsorbent materials for carbon capture and separation.

  16. EFFECT OF DIATOMEAOUS EARTH TREATMENT USING HYDROGEN CHLORIDE AND SULFURIC ACID ON KINETICS OF CADMIUM(II ADSORPTION

    Directory of Open Access Journals (Sweden)

    Nuryono Nuryono

    2010-06-01

    Full Text Available In this research, treatment of diatomaceous earth, Sangiran, Central Java using hydrogen chloride (HCl and sulfuric acid (H2SO4 on kinetics of Cd(II adsorption in aqueous solution has been carried out. The work was conducted by mixing an amount of grounded diatomaceous earth (200 mesh in size with HCl or H2SO4 solution in various concentrations for two hours at temperature range of 100 - 150oC. The mixture was then filtered and washed with water until the filtrate pH is approximately 7 and then the residue was dried for four hours at a temperature of 70oC. The product was used as an adsorbent to adsorb Cd(II in aqueous solution with various concentrations. The Cd(II adsorbed was determined by analyzing the rest of Cd(II in the solution using atomic absorption spectrophotometry. The effect of treatment was evaluated from kinetic parameter of adsorption rate constant calculated based on the simple kinetic model. Results showed  that before equilibrium condition reached, adsorpstion of Cd(II occurred through two steps, i.e. a step tends to follow a reaction of irreversible first order  (step I followed by reaction of reversible first order (step II. Treatment with acids, either hydrogen chloride or sulfuric acid, decreased adsorption rate constant for the step I from 15.2/min to a range of 6.4 - 9.4/min.  However, increasing concentration of acid (in a range of concentration investigated did not give significant and constant change of adsorption rate constant. For step II process,  adsorption involved physical interaction with the sufficient low adsorption energy (in a range of 311.3 - 1001 J/mol.     Keywords: adsorption, cdmium, diatomaceous earth, kinetics.

  17. Addition of titanium as a potential catalyst for a high-capacity hydrogen storage medium

    NARCIS (Netherlands)

    Zuliani, F.; Baerends, E.J.

    2008-01-01

    In recent years there has been increased interest in the characterization of titanium as a catalyst for high-capacity hydrogen storage materials. A first-principles study (Yildirim and Ciraci 2005 Phys. Rev. Lett. 94 175501) demonstrated that a single Ti atom coated on a single-walled nanotube

  18. Core--strategy leading to high reversible hydrogen storage capacity for NaBH4.

    Science.gov (United States)

    Christian, Meganne L; Aguey-Zinsou, Kondo-François

    2012-09-25

    Owing to its high storage capacity (10.8 mass %), sodium borohydride (NaBH(4)) is a promising hydrogen storage material. However, the temperature for hydrogen release is high (>500 °C), and reversibility of the release is unachievable under reasonable conditions. Herein, we demonstrate the potential of a novel strategy leading to high and stable hydrogen absorption/desorption cycling for NaBH(4) under mild pressure conditions (4 MPa). By an antisolvent precipitation method, the size of NaBH(4) particles was restricted to a few nanometers (hydrogen at 400 °C. Further encapsulation of these nanoparticles upon reaction of nickel chloride at their surface allowed the synthesis of a core--shell nanostructure, NaBH(4)@Ni, and this provided a route for (a) the effective nanoconfinement of the melted NaBH(4) core and its dehydrogenation products, and (b) reversibility and fast kinetics owing to short diffusion lengths, the unstable nature of nickel borohydride, and possible modification of reaction paths. Hence at 350 °C, a reversible and steady hydrogen capacity of 5 mass % was achieved for NaBH(4)@Ni; 80% of the hydrogen could be desorbed or absorbed in less than 60 min, and full capacity was reached within 5 h. To the best of our knowledge, this is the first time that such performances have been achieved with NaBH(4). This demonstrates the potential of the strategy in leading to major advancements in the design of effective hydrogen storage materials from pristine borohydrides.

  19. High hydrogen storage capacity of porous carbons prepared by using activated carbon.

    Science.gov (United States)

    Wang, Huanlei; Gao, Qiuming; Hu, Juan

    2009-05-27

    A kind of activated carbon with further carbon dioxide and potassium hydroxide activations for hydrogen storage was investigated. The carbon dioxide and potassium hydroxide activations have apparently different effects on the pore structures and textures of the activated carbon which closely associated with the hydrogen storage properties. The potassium hydroxide activation can remarkably donate microporosity to the frameworks of the activated carbon. One of the resultant porous carbons exhibited a high surface area of up to 3190 m(2) g(-1) and large gravimetric hydrogen uptake capacity of 7.08 wt % at 77 K and 20 bar, which is one of the largest data reported for the porous carbon materials. This result suggests that the porous carbon with large amounts of active sites, high surface area, and high micropore volume related to optimum pore size could achieve high gravimetric hydrogen storage.

  20. Insight into chemoselectivity of nitroarene hydrogenation: A DFT-D3 study of nitroarene adsorption on metal surfaces under the realistic reaction conditions

    Science.gov (United States)

    Zhang, Lidong; Cao, Xiao-Ming; Hu, P.

    2017-01-01

    The adsorption of nitrobenzene and 4-nitrostyrene on the Pt(111) and the Au(111) surfaces under the general reaction condition of nitroarene catalytic hydrogenation is investigated utilizing periodic density functional theory calculations with the Grimme's empirical three-body dispersion correction to understand the influence of adsorption configurations on chemoselectivity of nitroarene compound hydrogenation. It is found that at the low coverage both nitrobenzene and 4-nitrostyrene tend to adsorb paralleling to the Pt(111) and the Au(111) surfaces. Based on the crystal orbital Hamilton population analysis, it is found that the chemical bonding between nitro group and Pt(111) surface is weak. The adsorption configurations of nitrobenzene and 4-nitrostyrene are determined by the chemisorption strength of phenyl group and vinyl group. Under the reaction condition, the 1/9 ML nitrobenzene and 4/9 ML hydrogen atom can be coadsorbed while the 1/6 ML 4-nitrostyrene and 1/3 ML hydrogen atom can be coadsorbed on Pt(111). With the increase of the coverage, nitrobenzene still remains its paralleled adsorption configuration while the adsorption configuration of 4-nitrostyrene is switched to the tilted adsorption configuration through vinyl group without the chemisorption of phenyl and nitro group on Pt(111). In addition, the competitive adsorption with hydrogen will not change the adsorption configuration of nitrobenzene and 4-nitrostyrene under the reaction condition. On Au(111), the physical adsorption strength determines the adsorption configuration. The paralleled adsorption with the shortest average distance between the adsorbate and Au(111) surface is preferred. At the paralleled adsorption configuration, the chemoselectivities of the hydrogenation on these functional groups are similar if only in terms of geometric configuration. However, the hydrogenation on nitro group encounters the problem of steric hindrance at the tilted adsorption configuration through vinyl

  1. Novel hollow microspheres of hierarchical zinc-aluminum layered double hydroxides and their enhanced adsorption capacity for phosphate in water.

    Science.gov (United States)

    Zhou, Jiabin; Yang, Siliang; Yu, Jiaguo; Shu, Zhan

    2011-09-15

    Hollow microspheres of hierarchical Zn-Al layered double hydroxides (LDHs) were synthesized by a simple hydrothermal method using urea as precipitating agent. The morphology and microstructure of the as-prepared samples were characterized by X-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), nitrogen adsorption-desorption isotherms and fourier transform infrared (FTIR) spectroscopy. It was found that the morphology of hierarchical Zn-Al LDHs can be tuned from irregular platelets to hollow microspheres by simply varying concentrations of urea. The effects of initial phosphate concentration and contact time on phosphate adsorption using various Zn-Al LDHs and their calcined products (LDOs) were investigated from batch tests. Our results indicate that the equilibrium adsorption data were best fitted by Langmuir isothermal model, with the maximum adsorption capacity of 54.1-232 mg/g; adsorption kinetics follows the pseudo-second-order kinetic equation and intra-particle diffusion model. In addition, Zn-Al LDOs are shown to be effective adsorbents for removing phosphate from aqueous solutions due to their hierarchical porous structures and high specific surface areas. Copyright © 2011 Elsevier B.V. All rights reserved.

  2. Supercritical CO2 Assisted Synthesis of EDTA-Fe3O4 Nanocomposite with High Adsorption Capacity for Hexavalent Chromium

    Directory of Open Access Journals (Sweden)

    Gunjan Bisht

    2016-01-01

    Full Text Available Efficiency of EDTA functionalized nanoparticles in adsorption of chromium (VI from water was investigated in this study. Magnetic iron oxide nanoparticles (IONPs were synthesized by a simple chemical coprecipitation route and EDTA coating onto IONPs was attained via supercritical carbon dioxide (Sc CO2, a technology with green sustainable properties. The obtained nanoparticles were then characterized by UV-Visible spectroscopy, Fourier transform infrared spectroscopy (FTIR, X-ray powder diffraction (XRD, transmission electron microscopy (TEM, scanning electron microscopy (SEM, and vibrating magnetometric analysis (VSM. The synthesized nanoparticle and its modified variant were evaluated as adsorbent for chromium (VI removal from water through batch adsorption technique and the effect of analytic concentration; contact time and adsorbent concentration were studied at pH 2. The results showed higher removal efficiency for modified magnetic iron oxide nanoparticles (MIONPs (i.e., 99.9% than their nonmodified variant IONPs, that is, 34.06% for the same concentration after 18 hours of incubation. Also maximum adsorption capacity (qe = 452.26 mg/g of MIONPs attained can be related to their preparation in Sc CO2 as qe calculated from IONPs, that is, 170.33 mg/g, is lower than that of MIONPs. The adsorption data fit well with Freundlich isotherm equation while kinetic adsorption studies of chromium (VI were modeled by pseudo-second-order model.

  3. Evaluation of Adsorption Capacity of Chitosan-Citral Schiff Base for Wastewater Pre-Treatment in Dairy Industries

    Directory of Open Access Journals (Sweden)

    Desislava K. Tsaneva

    2017-06-01

    Full Text Available In this study, we aimed to evaluate the adsorption capacity of the Schiff base chitosan-citral for its application in dairy wastewater pre-treatment. Chemical oxygen demand (COD reduction was the factor used to evaluate the adsorption efficiency. The maximum COD percentage reduction of 35.3% was obtained at 40.0 °C, pH 9.0, adsorbent dose 15 g L-1, contact time 180 min and agitation speed 100 rpm. It was found that the Langmuir isotherm fitted well the equilibrium data of COD uptake (R2 = 0.968, whereas the kinetic data were best fitted by the pseudo-second order model (R2=0.999. Enhancement of the adsorption efficiency up to 29.8% in dependence of the initial COD concentration of the dairy wastewater was observed by adsorption with the Schiff base chitosan-citral adsorbent compared to the non-modified chitosan at the same experimental conditions. The results indicated that the Schiff base chitosan-citral can be used for dairy wastewater physicochemical pretreatment by adsorption, which might be applied before the biological unit in the wastewater treatment plant to reduce the load.

  4. Summary of Adsorption Capacity and Adsorption Kinetics of Uranium and Other Elements on Amidoxime-based Adsorbents from Time Series Marine Testing at the Pacific Northwest National Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Gill, Gary A. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Kuo, Li-Jung [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Strivens, Jonathan E. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Wood, Jordana R. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Schlafer, Nicholas J. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Janke, Christopher J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Das, Sadananda [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Mayes, Richard [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Saito, Tomonori [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Brown, Suree S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Tsouris, Constantinos [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Tsouris, Costas [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Wai, Chien M. [Univ. of Idaho, Moscow, ID (United States); LCW Supercritical Technologies, Seattle, WA (United States); Pan, Horng-Bin [Univ. of Idaho, Moscow, ID (United States)

    2016-09-29

    The Pacific Northwest National Laboratory (PNNL) has been conducting marine testing of uranium adsorbent materials for the Fuel Resources Program, Department of Energy, Office of Nuclear Energy (DOE-NE) beginning in FY 2012. The marine testing program is being conducted at PNNL’s Marine Sciences Laboratory (MSL), located at Sequim Bay, along the coast of Washington. One of the main efforts of the marine testing program is the determination of adsorption capacity and adsorption kinetics for uranium and selected other elements (e.g. vanadium, iron, copper, nickel, and zinc) for adsorbent materials provided primarily by Oak Ridge National Laboratory (ORNL), but also includes other Fuel Resources Program participants. This report summarizes the major marine testing results that have been obtained to date using time series sampling for 42 to 56 days using either flow-through column or recirculating flume exposures. The major results are highlighted in this report, and the full data sets are appended as a series of Excel spreadsheet files. Over the four year period (2012-2016) that marine testing of amidoxime-based polymeric adsorbents was conducted at PNNL’s Marine Science Laboratory, there has been a steady progression of improvement in the 56-day adsorbent capacity from 3.30 g U/kg adsorbent for the ORNL 38H adsorbent to the current best performing adsorbent prepared by a collaboration between the University of Tennessee and ORNL to produce the adsorbent SB12-8, which has an adsorption capacity of 6.56 g U/kg adsorbent. This nearly doubling of the adsorption capacity in four years is a significant advancement in amidoxime-based adsorbent technology and a significant achievement for the Uranium from Seawater program. The achievements are evident when compared to the several decades of work conducted by the Japanese scientists beginning in the 1980’s (Kim et al., 2013). The best adsorbent capacity reported by the Japanese scientists was 3.2 g U/kg adsorbent for a

  5. Hydrogen adsorption on the faujasite-type zeolite Mg-X: An IR spectroscopic and thermodynamic study

    Energy Technology Data Exchange (ETDEWEB)

    Turnes Palomino, G., E-mail: g.turnes@uib.es [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain); Otero Arean, C.; Llop Carayol, M.R. [Departamento de Quimica, Universidad de las Islas Baleares, Palma de Mallorca (Spain)

    2010-06-15

    Hydrogen adsorption (physisorption) on the faujasite-type zeolite Mg-X was studied by means of variable-temperature (80-140 K) FT-IR spectroscopy. Perturbation of the adsorbed H{sub 2} molecules by the cationic adsorbing centres of the zeolite renders the H-H stretching mode IR active, at 4065 cm{sup -1}. Simultaneous measurement of IR absorbance and hydrogen equilibrium pressure, for a series of spectra recorded at the increasing temperature, allowed standard adsorption enthalpy and entropy to be determined. They resulted to be {Delta}H{sup 0} = -13 kJ mol{sup -1} and {Delta}S{sup 0} = -114 J mol{sup -1} K{sup -1}, respectively. Both, spectroscopic and thermodynamic results are discussed in the broader context of corresponding data for hydrogen adsorption on other alkali and alkaline-earth cation exchanged zeolites, showing that, while an approximate correlation exists between {Delta}H{sup 0} and H-H stretching frequency, deviations can be expected for the case of zeolites containing small metal cations.

  6. A three-site Langmuir adsorption model to elucidate the temperature, pressure, and support dependence of the hydrogen coverage on supported Pt particles

    NARCIS (Netherlands)

    Ji, Y.; Koot, V.; van der Eerden, A.M.J.; Weckhuysen, B.M.; Koningsberger, D.C.; Ramaker, D.E.

    2007-01-01

    The three-site adsorption model, previously developed to describe H adsorption on small Pt particles, was used to gain insight into dependence of hydrogen coverage on temperature, pressure, and support ionicity. The three sites, in order of decreasing PtH bond strength, involve H in an atop, a

  7. The H60Si6C54 heterofullerene as high-capacity hydrogen storage medium

    Science.gov (United States)

    Yong, Yongliang; Zhou, Qingxiao; Li, Xiaohong; Lv, Shijie

    2016-07-01

    With the great success in Si atoms doped C60 fullerene and the well-established methods for synthesis of hydrogenated carbon fullerenes, this leads naturally to wonder whether Si-doped fullerenes are possible for special applications such as hydrogen storage. Here by using first-principles calculations, we design a novel high-capacity hydrogen storage material, H60Si6C54 heterofullerene, and confirm its geometric stability. It is found that the H60Si6C54 heterofullerene has a large HOMO-LUMO gap and a high symmetry, indicating it is high chemically stable. Further, our finite temperature simulations indicate that the H60Si6C54 heterofullerene is thermally stable at 300 K. H2 molecules would enter into the cage from the Si-hexagon ring because of lower energy barrier. Through our calculation, a maximum of 21 H2 molecules can be stored inside the H60Si6C54 cage in molecular form, leading to a gravimetric density of 11.11 wt% for 21H2@H60Si6C54 system, which suggests that the hydrogenated Si6C54 heterofullerene could be suitable as a high-capacity hydrogen storage material.

  8. Improving the hydrogen production capacity of Rhodobacter capsulatus by genetically modifying redox balancing pathways

    Energy Technology Data Exchange (ETDEWEB)

    Oeztuerk, Yavuz [TUEBITAK Research Institute for Genetic Engineering and Biotechnology, Gebze Kocaeli (Turkey); Goekce, Abdulmecit [Istanbul Technical Univ. (Turkey). Dept. of Molecular Biology and Genetics; Guergan, Muazzez; Yuecel, Meral [Middle East Technical Univ., Ankara (Turkey). Dept. of Biology

    2010-07-01

    In Rhodobacter capsulatus, balancing the oxidation-reduction potential (redox-balance) is maintained via a number of inter-dependent regulatory mechanisms that enable these organisms to accommodate divergent growth modes. In order to maintain redox homeostasis, this bacterium possesses regulatory mechanisms functioning as electron sinks affecting the oxidation-reduction state of the ubiquinone pool. Under the photoheterotrophic growth conditions with reduced carbon sources, the excess reducing equivalents are primarily consumed via the reduction of CO{sub 2} through the Calvin-Benson-Bassham (CBB) pathway or by the reduction of protons into hydrogen with the use of dinitrogenase enzyme system. In this study, our aim was to develop strategies to funnel the excess reducing equivalents to nitrogenase-dependent hydrogen production by blocking the carbon-fixation pathway. To realize this purpose, CO{sub 2} fixation was blocked by inactivating the Phosphoribulokinase (PRK) of CBB pathway in wild type (MT1131), uptake-hydrogenase (YO3) and cyt cbb{sub 3} oxidase deficient (YO4) strains. The hydrogen production capacity of newly generated strains deficient in the Calvin-Benson-Bassham pathway were analyzed and compared with wild type strains. The results indicated that, the hydrogen production efficiency and capacity of R. capsulatus was further improved by directing the excess reducing equivalents to dinitrogenase-dependent hydrogen production. (orig.)

  9. Maximum adsorption capacity of Cd, Cu, Pb and Zn of the percolated of landfill in build demolition residue

    OpenAIRE

    Flávia Mariani Barros; Efraim Lazaro Reis; José Antonio Rodrigues de Souza; César Reis; Mauro Aparecido Martinez; Débora Astoni Moreira

    2010-01-01

    The high toxicity and the cumulative character of heavy metals have been of great concern worldwide, providing a significant increase in the number of studies that aim to develop technologies to remove these potentially noxious substances in the environment. Aiming to study the capacity of the building demolition residue (BDR) in removing heavy metals from leached of newly collected solid residue, analyses of metals adsorption were carried out. BDR was used in three granulation fractions (0.5...

  10. Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites.

    Science.gov (United States)

    Shah, Mansi S; Tsapatsis, Michael; Siepmann, J Ilja

    2015-11-10

    Selective removal of hydrogen sulfide (H2S) from sour natural gas mixtures is one of the key challenges facing the natural gas industry. Adsorption and pervaporation processes utilizing nanoporous materials, such as zeolites, can be alternatives to highly energy-intensive amine-based absorption processes. In this work, the adsorption behavior of binary mixtures containing H2S and methane (CH4) in seven different all-silica zeolite frameworks (CHA, DDR, FER, IFR, MFI, MOR, and MWW) is investigated using Gibbs ensemble Monte Carlo simulations at two temperatures (298 and 343 K) and pressures ranging from 1 to 50 bar. The simulations demonstrate high selectivities that, with the exception of MOR, increase with increasing H2S concentration due to favorable sorbate-sorbate interactions. The simulations indicate significant inaccuracies of predictions using unary adsorption data and ideal adsorbed solution theory. In addition, the adsorption of binary H2S/H2O mixtures in MFI is considered to probe whether the presence of H2S induces coadsorption and reduces the hydrophobic character of all-silica zeolites. The simulations show preferential adsorption of H2S from moist gases with a selectivity of about 18 over H2O.

  11. Adsorption of Pb(II) on mesoporous activated carbons fabricated from water hyacinth using H3PO4 activation: Adsorption capacity, kinetic and isotherm studies

    Science.gov (United States)

    Huang, Yang; Li, Shunxing; Chen, Jianhua; Zhang, Xueliang; Chen, Yiping

    2014-02-01

    Activated carbons with high mesoporosity and abundant oxygen-containing functional groups were prepared from water hyacinth using H3PO4 activation (WHAC) to eliminate Pb(II) in water. Characterizations of the WHAC were performed using Brunauer-Emmett-Teller (BET), scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). The BET analysis showed that WHAC possesses a high mesoporosity (93.9%) with a BET surface area of 423.6 m2/g. The presence of oxygen-containing functional groups including hydroxyl, carbonyl, carboxyl and phosphate groups renders the WHAC a favorable adsorbent for Pb(II) with the maximum monolayer capacity (qm) 118.8 mg/g. The adsorption behavior follows pseudo-first order kinetic and Langmuir isotherm. The desorption study demonstrated that the WHAC could be readily regenerated using 0.1 M HCl (pH = 1.0). The desorbed WHAC could be reused at least six times without significant adsorption capacity reduction. The adsorption process was spontaneous and endothermic with ΔG (-0.27, -1.13, -3.02, -3.62, -5.54, and -9.31 kJ/mol) and ΔH (38.72 kJ/mol). Under the optimized conditions, a small amount of the adsorbent (1.0 g/L) could remove as much as 90.1% of Pb(II) (50 mg/L) in 20 min at pH 6.0 and temperature of 298 K. Therefore, the WHAC has a great potential to be an economical and efficient adsorbent in the treatment of lead-contaminated water.

  12. Molecular basis for the high CO2 adsorption capacity of chabazite zeolites.

    Science.gov (United States)

    Pham, Trong D; Hudson, Matthew R; Brown, Craig M; Lobo, Raul F

    2014-11-01

    CO2 adsorption in Li-, Na-, K-CHA (Si/Al=6,=12), and silica chabazite zeolites was investigated by powder diffraction. Two CO2 adsorption sites were found in all chabazites with CO2 locating in the 8-membered ring (8MR) pore opening being the dominant site. Electric quadrupole-electric field gradient and dispersion interactions drive CO2 adsorption at the middle of the 8 MRs, while CO2 polarization due to interaction with cation sites controls the secondary CO2 site. In Si-CHA, adsorption is dominated by dispersion interactions with CO2 observed on the pore walls and in 8 MRs. CO2 adsorption complexes on dual cation sites were observed on K-CHA, important for K-CHA-6 samples due to a higher probability of two K(+) cations bridging CO2. Trends in isosteric heats of CO2 adsorption based on cation type and concentration can be correlated with adsorption sites and CO2 quantity. A decrease in the hardness of metal cations results in a decrease in the direct interaction of these cations with CO2. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Adsorption of hydrogen fluoride onto activated carbon under vacuum conditions: Equilibrium, kinetic and thermodynamic investigations

    OpenAIRE

    Bahrami Hussein; Safdari Jaber; Moosavian Ali Mohammad; Torab-Mostaedi Meisam

    2012-01-01

    In this study, the adsorption of HF gas by three types of activated carbon has been investigated under vacuum condition. The effects of experimental parameters such as initial pressure of the HF gas, contact time and temperature on adsorption process have been investigated. The results showed that the adsorption of the HF gas onto activated carbon increased by increasing initial pressure of gas, while it decreased with increase in temperature. The Freundlich isotherm model fitted the eq...

  14. Simultaneous activation/sulfurization method for production of sulfurized activated carbons: characterization and Hg(II) adsorption capacity.

    Science.gov (United States)

    Shamsijazeyi, Hadi; Kaghazchi, Tahereh

    2014-01-01

    As an inexpensive method for modification of activated carbons (ACs), sulfurization has attracted significant attention. However, the resulting sulfurized activated carbons (SACs) often are less porous than the original ACs. In this work, we propose a new method for concurrent sulfurization/activation that can lead to preparation of SACs with more porosity than the corresponding non-sulfurized ACs. By using scanning electron microscopy, nitrogen adsorption/desorption, and iodine number experiments, the porous structure of the SACs has been compared with that of non-sulfurized ACs. The specific surface areas of SACs are higher than the corresponding ACs, regardless of the type of activation agents used. For instance, the specific surface area of SAC and AC activated with phosphoric acid is 1,637 and 1,338 m(2)/g, respectively. Additionally, sulfur contents and surface charges (pHpzc) of the SACs and non-sulfurized ACs are compared. In fact, the SACs have higher sulfur contents and more acidic surfaces. Furthermore, the Hg(II) adsorption capacity of SACs has been compared with the corresponding non-sulfurized ACs. The Hg(II) adsorption isotherms on a selected SAC is measured at different pH values and temperatures. Hg(II) adsorptions as high as 293 mg/g are observed by using SACs prepared by the method proposed in this study.

  15. Enhanced reactive adsorption of hydrogen sulfide on the composites of graphene/graphite oxide with copper (hydr)oxychlorides.

    Science.gov (United States)

    Mabayoje, Oluwaniyi; Seredych, Mykola; Bandosz, Teresa J

    2012-06-27

    Composites of copper (hydr)oxychlorides with graphite oxide or graphene were synthesized and used as adsorbents of hydrogen sulfide at dynamic conditions at ambient temperatures. The materials were extensively characterized before and after adsorption in order to link their performance to the surface features. X-ray diffraction, FTIR, thermal analysis, TEM, SEM/EDX, and adsorption of nitrogen were used. It was found that the composite with graphene has the most favorable surface features enhancing reactive adsorption of hydrogen sulfide. The presence of moisture in the H2S stream has a positive effect on the removal process owing to the dissociation process. H2S is retained on the surface via a direct replacement of OH groups and via acid-base reactions with the copper (hydr)oxide. Highly dispersed reduced copper species on the surface of the composite with graphene enhance activation of oxygen and cause formation of sulfites and sulfates. Higher conductivity of the graphene phase than that of graphite oxide helps in electron transfer in redox reactions.

  16. From Fundamental Understanding To Predicting New Nanomaterials For High Capacity Hydrogen/Methane Storage and Carbon Capture

    Energy Technology Data Exchange (ETDEWEB)

    Yildirim, Taner [Univ. of Pennsylvania, Philadelphia, PA (United States)

    2015-03-03

    On-board hydrogen/methane storage in fuel cell-powered vehicles is a major component of the national need to achieve energy independence and protect the environment. The main obstacles in hydrogen storage are slow kinetics, poor reversibility and high dehydrogenation temperatures for the chemical hydrides; and very low desorption temperatures/energies for the physisorption materials (MOF’s, porous carbons). Similarly, the current methane storage technologies are mainly based on physisorption in porous materials but the gravimetric and volumetric storage capacities are below the target values. Finally, carbon capture, a critical component of the mitigation of CO2 emissions from industrial plants, also suffers from similar problems. The solid-absorbers such as MOFs are either not stable against real flue-gas conditions and/or do not have large enough CO2 capture capacity to be practical and cost effective. In this project, we addressed these challenges using a unique combination of computational, synthetic and experimental methods. The main scope of our research was to achieve fundamental understanding of the chemical and structural interactions governing the storage and release of hydrogen/methane and carbon capture in a wide spectrum of candidate materials. We studied the effect of scaffolding and doping of the candidate materials on their storage and dynamics properties. We reviewed current progress, challenges and prospect in closely related fields of hydrogen/methane storage and carbon capture.[1-5] For example, for physisorption based storage materials, we show that tap-densities or simply pressing MOFs into pellet forms reduce the uptake capacities by half and therefore packing MOFs is one of the most important challenges going forward. For room temperature hydrogen storage application of MOFs, we argue that MOFs are the most promising scaffold materials for Ammonia-Borane (AB) because of their unique interior active metal-centers for AB binding and well

  17. Hydrogen adsorption and diffusion, and subcritical-crack growth in high-strength steels and nickel base alloys

    Science.gov (United States)

    Wei, R. P.; Klier, K.; Simmons, G. W.

    1974-01-01

    Coordinated studies of the kinetics of crack growth and of hydrogen adsorption and diffusion were initiated to develop information that is needed for a clearer determination of the rate controlling process and possible mechanism for hydrogen enhanced crack growth, and for estimating behavior over a range of temperatures and pressures. Inconel 718 alloy and 18Ni(200) maraging steel were selected for these studies. 18Ni(250) maraging steel, 316 stainless steel, and iron single crystal of (111) orientation were also included in the chemistry studies. Crack growth data on 18Ni(250) maraging steel from another program are included for comparison. No sustained-load crack growth was observed for the Inconel 718 alloy in gaseous hydrogen. Gaseous hydrogen assisted crack growth in the 18Ni maraging steels were characterized by K-independent (Stage 2) extension over a wide range of hydrogen pressures (86 to 2000 torr or 12 kN/m2 to 266 kN/m2) and test temperatures (-60 C to +100 C). The higher strength 18Ni(250) maraging steel was more susceptible than the lower strength 200 grade. A transition temperature was observed, above which crack growth rates became diminishingly small.

  18. 2,4-D adsorption to biochars: effect of preparation conditions on equilibrium adsorption capacity and comparison with commercial activated carbon literature data.

    Science.gov (United States)

    Kearns, J P; Wellborn, L S; Summers, R S; Knappe, D R U

    2014-10-01

    Batch isotherm experiments were conducted with chars to study adsorption of the herbicide 2,4-dichlorophenoxyacetic acid (2,4-D). Chars generated from corncobs, bamboo and wood chips in a laboratory pyrolyzer at 400-700 °C were compared with traditional kiln charcoals collected from villages in S/SE Asia and with activated carbons (ACs). 2,4-D uptake by laboratory chars obtained from bamboo and wood chips after 14 h of pyrolysis at 700 °C, from wood chips after 96 h of pyrolysis at 600 °C, and one of the field-collected chars (basudha) was comparable to ACs. H:C and O:C ratios declined with pyrolysis temperature and duration while surface area increased to >500 m(2)/g. Increasing pyrolysis intensity by increasing temperature and/or duration of heating was found to positively influence adsorption capacity yield (mg(2,4-D/g(feedstock))) over the range of conditions studied. Economic analysis showed that high temperature chars can be a cost-effective alternative to ACs for water treatment applications. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Is spillover relevant for hydrogen adsorption and storage in porous carbons doped with palladium nanoparticles?

    OpenAIRE

    Blanco-Rey, María; Juaristi, J. Iñaki; Alducin, Maite; López, María J.; Alonso Martín, Julio Alfonso

    2016-01-01

    Producción Científica Experiments have shown that the efficiency of nanoporous carbons to store hydrogen becomes enhanced by doping the material with metallic nanoparticles. In particular, doping with palladium has been used with success. The hypothesis to justify the enhancement has been that the Pd nanoparticles dissociate the hydrogen molecules and then the hydrogen atoms spill over the carbon substrate, where the hydrogen is retained. To test this hypothesis we have performed ab initio...

  20. Effects of reducing temperatures on the hydrogen storage capacity of double-walled carbon nanotubes with Pd loading.

    Science.gov (United States)

    Sheng, Qu; Wu, Huimin; Wexler, David; Liu, Huakun

    2014-06-01

    The effects of different temperatures on the hydrogen sorption characteristics of double-walled carbon nanotubes (DWCNTs) with palladium loading have been investigated. When we use different temperatures, the particle sizes and specific surface areas of the samples are different, which affects the hydrogen storage capacity of the DWCNTs. In this work, the amount of hydrogen storage capacity was determined (by AMC Gas Reactor Controller) to be 1.70, 1.85, 2.00, and 1.93 wt% for pristine DWCNTS and for 2%Pd/DWCNTs-300 degrees C, 2%Pd/DWCNTs-400 degrees C, and 2%Pd/DWCNTs-500 degrees C, respectively. We found that the hydrogen storage capacity can be enhanced by loading with 2% Pd nanoparticles and selecting a suitable temperature. Furthermore, the sorption can be attributed to the chemical reaction between atomic hydrogen and the dangling bonds of the DWCNTs.

  1. Thermally moderated hollow fiber sorbent modules in rapidly cycled pressure swing adsorption mode for hydrogen purification

    KAUST Repository

    Lively, Ryan P.

    2012-10-01

    We describe thermally moderated multi-layered pseudo-monolithic hollow fiber sorbents entities, which can be packed into compact modules to provide small-footprint, efficient H2 purification/CO2 removal systems for use in on-site steam methane reformer product gas separations. Dual-layer hollow fibers are created via dry-jet, wet-quench spinning with an inner "active" core of cellulose acetate (porous binder) and zeolite NaY (69 wt% zeolite NaY) and an external sheath layer of pure cellulose acetate. The co-spun sheath layer reduces the surface porosity of the fiber and was used as a smooth coating surface for a poly(vinyl-alcohol) post-treatment, which reduced the gas permeance through the fiber sorbent by at least 7 orders of magnitude, essentially creating an impermeable sheath layer. The interstitial volume between the individual fibers was filled with a thermally-moderating paraffin wax. CO2 breakthrough experiments on the hollow fiber sorbent modules with and without paraffin wax revealed that the "passively" cooled paraffin wax module had 12.5% longer breakthrough times than the "non-isothermal" module. The latent heat of fusion/melting of the wax offsets the released latent heat of sorption/desorption of the zeolites. One-hundred rapidly cycled pressure swing adsorption cycles were performed on the "passively" cooled hollow fiber sorbents using 25 vol% CO2/75 vol% He (H2 surrogate) at 60 °C and 113 psia, resulting in a product purity of 99.2% and a product recovery of 88.1% thus achieving process conditions and product quality comparable to conventional pellet processes. Isothermal and non-isothermal dynamic modeling of the hollow fiber sorbent module and a traditional packed bed using gPROMS® indicated that the fiber sorbents have sharper fronts (232% sharper) and longer adsorbate breakthrough times (66% longer), further confirming the applicability of the new fiber sorbent approach for H2 purification. © 2012, Hydrogen Energy Publications, LLC

  2. Efficient Removal of Co2+ from Aqueous Solution by 3-Aminopropyltriethoxysilane Functionalized Montmorillonite with Enhanced Adsorption Capacity

    OpenAIRE

    Zhujian Huang; Pingxiao Wu; Beini Gong; Yaping Dai; Pen-Chi Chiang; Xiaolin Lai; Guangwei Yu

    2016-01-01

    To achieve a satisfactory removal efficiency of heavy metal ions from wastewater, silane-functionalized montmorillonite with abundant ligand-binding sites (-NH2) was synthesized as an efficient adsorbent. Ca-montmorillonite (Ca-Mt) was functionalized with 3-aminopropyl triethoxysilane (APTES) to obtain the APTES-Mt products (APTES1.0CEC-Mt, APTES2.0CEC-Mt, APTES3.0CEC-Mt, APTES4.0CEC-Mt) with enhanced adsorption capacity for Co2+. The physico-chemical properties of the synthesized adsorbents ...

  3. Effect of functionalization on the adsorption capacity of cellulose for the removal of methyl violet.

    Science.gov (United States)

    Musyoka, Stephen Makali; Mittal, Hemant; Mishra, Shivani B; Ngila, Jane Catherine

    2014-04-01

    In this research paper a comparative study has been carried out for the removal of methyl violet dye using unfunctionalized and functionalized cellulose. The functionalization was achieved through esterification of cellulose with furan-2,5-dione. The functionalization of the cellulose was evidenced using BET, FT-IR, SEM and TGA. The adsorption isotherm data was fitted using different isotherm models like Langmuir, Freundlich, Temkin, Flory-Huggins and Dubinin-Kaganer-Radushkevich models and found to follow Langmuir and Temkin isotherm models with high value of correlation coefficients. Functionalized cellulose (106.38 mg g(-1)) showed higher dye removal capability than unfunctionalized cellulose (43.668 mg g(-1)). The kinetics of adsorption was investigated using pseudo first order, second order, Elovich, liquid film diffusion and intra-particle diffusion models. The mechanism of adsorption was found to follow pseudo second order rate equation. Thermodynamic studies showed that the adsorption process was endothermic and spontaneous. Copyright © 2014. Published by Elsevier B.V.

  4. Modelling maximum adsorption capacities of soot and soot-like materials for PAHs and PCBs

    NARCIS (Netherlands)

    Noort, van P.C.M.; Jonker, M.T.O.; Koelmans, A.A.

    2004-01-01

    Recent studies have shown that not partitioning but adsorption is the main mechanism for sorption of hydrophobic organic compounds to soot and soot-like materials. For compounds that adsorb by van der Waals forces only, variation in soot-water distribution coefficients will result from differences

  5. Synthesis, characterisation and methyl orange adsorption capacity of ferric oxide-biochar nano-composites derived from pulp and paper sludge

    Science.gov (United States)

    Chaukura, Nhamo; Murimba, Edna C.; Gwenzi, Willis

    2017-09-01

    A Fe2O3-biochar nano-composite (Fe2O3-BC) was prepared from FeCl3-impregnated pulp and paper sludge (PPS) by pyrolysis at 750 °C. The characteristics and methyl orange (MO) adsorption capacity of Fe2O3-BC were compared to that of unactivated biochar (BC). X-ray diffraction (XRD) and scanning electron microscopy (SEM) confirmed the composite material was nano-sized. Fourier transform infrared (FTIR) spectroscopy revealed the presence of hydroxyl and aromatic groups on BC and on Fe2O3-BC, but Brunauer-Emmett-Teller (BET) surface area and Barrett-Joyner-Halenda (BJH) porosity were lower for Fe2O3-BC than BC. Despite the lower BET surface area and porosity of Fe2O3-BC, its MO adsorption capacity was 52.79 % higher than that of BC. The equilibrium adsorption data were best represented by the Freundlich model with a maximum adsorption capacity of 20.53 mg g-1 at pH 8 and 30 min contact time. MO adsorption obeyed pseudo-second-order kinetics for both BC and Fe2O3-BC with R 2 values of 0.996 and 0.999, respectively. Higher MO adsorption capacity for Fe2O3-BC was attributed to the hybrid nature of the nano-composites; adsorption occurred on both biochar matrix and Fe2O3 nanocrystals. Gibbs free energy calculations confirmed the adsorption is energetically favourable and spontaneous with a high preference for adsorption on both adsorbents. The nano-composite can be used for the efficient removal of MO (>97 %) from contaminated wastewater.

  6. A hydrogen-ferric ion rebalance cell operating at low hydrogen concentrations for capacity restoration of iron-chromium redox flow batteries

    Science.gov (United States)

    Zeng, Y. K.; Zhao, T. S.; Zhou, X. L.; Zou, J.; Ren, Y. X.

    2017-06-01

    To eliminate the adverse impacts of hydrogen evolution on the capacity of iron-chromium redox flow batteries (ICRFBs) during the long-term operation and ensure the safe operation of the battery, a rebalance cell that reduces the excessive Fe(III) ions at the positive electrolyte by using the hydrogen evolved from the negative electrolyte is designed, fabricated and tested. The effects of the flow field, hydrogen concentration and H2/N2 mixture gas flow rate on the performance of the hydrogen-ferric ion rebalance cell have been investigated. Results show that: i) an interdigitated flow field based rebalance cell delivers higher limiting current densities than serpentine flow field based one does; ii) the hydrogen utilization can approach 100% at low hydrogen concentrations (≤5%); iii) the apparent exchange current density of hydrogen oxidation reaction in the rebalance cell is proportional to the square root of the hydrogen concentration at the hydrogen concentration from 1.3% to 50%; iv) a continuous rebalance process is demonstrated at the current density of 60 mA cm-2 and hydrogen concentration of 2.5%. Moreover, the cost analysis shows that the rebalance cell is just approximately 1% of an ICRFB system cost.

  7. Effects of sulfur impregnation temperature on the properties and mercury adsorption capacities of activated carbon fibers (ACFs)

    Science.gov (United States)

    Hsi, H.-C.; Rood, M.J.; Rostam-Abadi, M.; Chen, S.; Chang, R.

    2001-01-01

    Laboratory studies were conducted to determine the role of sulfur functional groups and micropore surface area of carbon-based adsorbents on the adsorption of Hg0 from simulated coal combustion flue gases. In this study, raw activated carbon fibers that are microporous (ACF-20) were impregnated with elemental sulfur between 250 and 650 ??C. The resulting samples were saturated with respect to sulfur content. Total sulfur content of the sulfur impregnated ACF samples decreased with increasing impregnation temperatures from 250 and 500 ??C and then remained constant to 650 ??C. Results from sulfur K-edge X-ray absorption near-edge structure (S-XANES) spectroscopy showed that sulfur impregnated on the ACF samples was in both elemental and organic forms. As sulfur impregnation temperature increased, however, the relative amounts of elemental sulfur decreased with a concomitant increase in the amount of organic sulfur. Thermal analyses and mass spectrometry revealed that sulfur functional groups formed at higher impregnation temperatures were more thermally stable. In general, sulfur impregnation decreased surface area and increased equilibrium Hg0 adsorption capacity when compared to the raw ACF sample. The ACF sample treated with sulfur at 400 ??C had a surface area of only 94 m2/g compared to the raw ACF sample's surface area of 1971 m2/g, but at least 86% of this sample's surface area existed as micropores and it had the largest equilibrium Hg0adsorption capacities (2211-11343 ??g/g). Such a result indicates that 400 ??C is potentially an optimal sulfur impregnation temperature for this ACF. Sulfur impregnated on the ACF that was treated at 400 ??C was in both elemental and organic forms. Thermal analyses and CS2extraction tests suggested that elemental sulfur was the main form of sulfur affecting the Hg0 adsorption capacity. These findings indicate that both the presence of elemental sulfur on the adsorbent and a microporous structure are important properties for

  8. Adsorption Capacity of a Volcanic Rock—Used in ConstructedWetlands—For Carbamazepine Removal, and Its Modification with Biofilm Growth

    Directory of Open Access Journals (Sweden)

    Allan Tejeda

    2017-09-01

    Full Text Available In this study, the aim was to evaluate the adsorption capacity of a volcanic rock commonly used in Mexico as filter medium in constructed wetlands (locally named tezontle for carbamazepine (CBZ adsorption, as well as to analyze the change in its capacity with biofilm growth. Adsorption essays were carried out under batch conditions by evaluating two particle sizes of tezontle, two values of the solution pH, and two temperatures; from these essays, optimal conditions for carbamazepine adsorption were obtained. The optimal conditions (pH 8, 25 °C and 0.85–2.0 mm particle-size were used to evaluate the adsorption capacity of tezontle with biofilm, which was promoted through tezontle exposition to wastewater in glass columns, for six months. The maximum adsorption capacity of clean tezontle was 3.48 µg/g; while for the tezontle with biofilm, the minimum value was 1.75 µg/g (after the second week and the maximum, was 3.3 µg/g (after six months with a clear tendency of increasing over time. The adsorption kinetic was fitted to a pseudo-second model for both tezontle without biofilm and with biofilm, thus indicating a chemisorption process. On clean tezontle, both acid active sites (AAS and basic active sites (BAS were found in 0.087 and 0.147 meq/g, respectively. The increase in the adsorption capacity of tezontle with biofilm, along the time was correlated with a higher concentration of BAS, presumably from a greater development of biofilm. The presence of biofilm onto tezontle surface was confirmed through FTIR and FE-SEM. These results confirm the essential role of filter media for pharmaceutical removal in constructed wetlands (CWs.

  9. Native point defects on hydrogen-passivated 4H-SiC (0001) surface and the effects on metal adsorptions.

    Science.gov (United States)

    Wang, Tingting; Liu, Guiwu; Li, Yuanyuan; Hou, Haigang; Xu, Ziwei; Wang, Mingsong; Qiao, Guanjun

    2017-07-14

    With the continued expansion of silicon carbide's (SiC) applications, atomistic understanding on the native point defects of its surfaces, particularly on those of the hydrogen-passivated (HP) 4H-SiC (0001) surface, becomes imperative. Using first-principles calculations, the structures and formation energies of several typical native point defects (e.g., ISi, IC, VSi, VC, and SiC) on the (0001) HP-surface of 4H-SiC were systematically explored, including the effects of the unit cell size, environmental condition, charge state, and hydrogen incorporation. Furthermore, their adsorptions of Ag (Mo) atom on these defective sites were systematically investigated. The formation energies of these defects in the HP-surface, clean surface, and bulk SiC were concluded together with their thermodynamic concentrations in the HP-surface estimated. The influences of these defects to metal (Ag, Mo) adsorptions of HP-surfaces were concluded. Based on these conclusions, the wettability improvement between the metal liquid and ion (Ag or Mo) implanted SiC substrates in the previous studies can be well understood at the atomistic scale. This study provides a theoretical guideline to SiC surface modification for the production of metal-SiC composites, brazing of SiC with metals, fabrication of electronic devices, or the growth of two dimensional nanofilms.

  10. Phosphate Adsorption Capacity and Organic Matter Effect on Dynamics of P Availability in Upland Ultisol and Lowland Inceptisol

    Directory of Open Access Journals (Sweden)

    Marsi

    2011-05-01

    Full Text Available Ultisols and Inceptisols were used to investigate the adsorption-desorption capacity of P and the effect of organic matter on the dynamics of P availability in tropical acid soils. The experiment consisted of two sub-experiments. Sub-experiment I was to study the adsorption-desorption capacity of Ultisols, Fresh-water lowland Inceptisols, and tidal-swamp Inceptisols. Therefore, surface soils (0 to 30 cm of each tested soil were treated with 0, 10, 20, 30, 40, 60, 80, 100, 120, 140, 170, and 200 mg P kg-1 of soil. Sub-experiment II was to study the effects of organic matter application (0, 5, 10, and 15 Mg ha-1 on the dynamics of available P following 60d incubation under room temperature. P fertilizer application significantly affected water soluble-P (WSP (pUpland Ultisol>fresh-water Lowland Inceptisol. OM application increased the BKP in all tested soils as compared to the control. Differences in pattern of soil available P dynamics over time were detected between upland soil and two lowland soils used in the current experiment.

  11. Preparation and evaluation adsorption capacity of cellulose xanthate of sugarcane bagasse for removal heavy metal ion from aqueous solutions

    Science.gov (United States)

    Iryani, D. A.; Risthy, N. M.; Resagian, D. A.; Yuwono, S. D.; Hasanudin, U.

    2017-05-01

    The discharge of heavy metals from industrial effluents into aquatic system in surrounding area of Lampung bay become a serious problem today. The data shows that the concentrations of heavy metals in this area are above allowable limits for the discharge of toxic heavy metals in the aquatic systems. The most common of heavy metal pollutant is divalent metal ions. Cellulose xanthate is one of the selective adsorbent to solve this problem, since xanthate contains two negative sulfur atoms that is capable to catch divalent metal ions. Preparation of cellulose xanthate was conducted by reacting carbon disulfide (CS2) and cellulose from sugarcane bagasse. The morphological characteristics of cellulose xanthate were visualized via Scanning Electron Microscope (SEM) and the presence of sulfur groups on sugarcane bagasse xanthate were identified by FTIR spectroscopic study. The degree of substitution (DS), degree of polymerization (DP), and adsorption capacities of cellulose xanthate for Cu2+ and Pb2+ metal were studied. The results of study reveals that the maximum adsorption capacities of Cu2+ and Pb2+ metal on cellulose xanthate are 54.226 mg Cu2+/g, and 51.776 mg Pb2+/g, respectively. This study reveals that cellulose xanthate could be a solution to reduce environmental pollution caused by industrial wastewater.

  12. Enhancing phosphate adsorption capacity of SDS-based magnetite by surface modification of citric acid

    Science.gov (United States)

    Yu, Zhigang; Zhang, Chang; Zheng, Zuhong; Hu, Liang; Li, Xuemei; Yang, Zhongzhu; Ma, Chi; Zeng, Guangming

    2017-05-01

    In this study, citric acid (CA) was employed as a low-molecule organic acid to influence the adsorption performance of phosphorus by as-obtained magnetite. The factors including initial phosphate concentrations, dosage of citric acid, pH value, ion strength, contact time and temperature were examined in detail. Results indicated that the dissolution of anion sodium dodecyl sulfate (SDS) covering on surface of magnetite, a slight decrease of Fe level and a superior structure of magnetite after CA modification occurred. The pH-dependence of phosphate adsorption was impeded and the surface potential of magnetite positively increased at pH > 5.0 when CA was added. Non-linear regression Langmuir-Freundlich model was fitted well in thermodynamics, and the opposite adsorption process as a function of temperatures with or without CA addition was due to the decrease of active energy and active mobility of phosphate ion. Finally, the declining adsorption efficiency with increasing cycles was observed while phosphate removal was approximately finished and had small change with 0.05 and 0.1 M of CA addition. Those improvements of removal efficiency of phosphorus by modified iron oxide were because of the removal of anionic SDS that increased the surface positive charge, and especially the dissolution of element Fe into solution to form precipitate with phosphorus ions. The enhanced stability of magnetite by CA also promoted the high removal efficiency of phosphorus. These implications of CA on phosphate removal can be extended to the field where phosphate pollution is notorious but urgent.

  13. Zeolite Y adsorbents with high vapor uptake capacity and robust cycling stability for potential applications in advanced adsorption heat pumps

    Energy Technology Data Exchange (ETDEWEB)

    Li, XS; Narayanan, S; Michaelis, VK; Ong, TC; Keeler, EG; Kim, H; Mckay, IS; Griffin, RG; Wang, EN

    2015-01-01

    Modular and compact adsorption heat pumps (AHPs) promise an energy-efficient alternative to conventional vapor compression based heating, ventilation and air conditioning systems. A key element in the advancement of AHPs is the development of adsorbents with high uptake capacity, fast intracrystalline diffusivity and durable hydrothermal stability. Herein, the ion exchange of NaY zeolites with ingoing Mg2+ ions is systematically studied to maximize the ion exchange degree (IED) for improved sorption performance. It is found that beyond an ion exchange threshold of 64.1%, deeper ion exchange does not benefit water uptake capacity or characteristic adsorption energy, but does enhance the vapor diffusivity. In addition to using water as an adsorbate, the uptake properties of Mg, Na-Y zeolites were investigated using 20 wt.% MeOH aqueous solution as a novel anti-freeze adsorbate, revealing that the MeOH additive has an insignificant influence on the overall sorption performance. We also demonstrated that the lab-scale synthetic scalability is robust, and that the tailored zeolites scarcely suffer from hydrothermal stability even after successive 108-fold adsorption/desorption cycles. The samples were analyzed using N-2 sorption, Al-27/Si-29 MAS NMR spectroscopy, ICP-AES, dynamic vapor sorption, SEM, Fick's 2nd law and D-R equation regressions. Among these, close examination of sorption isotherms for H2O and N-2 adsorbates allows us to decouple and extract some insightful information underlying the complex water uptake phenomena. This work shows the promising performance of our modified zeolites that can be integrated into various AHP designs for buildings, electronics, and transportation applications. (C) 2014 Elsevier Inc. All rights reserved.

  14. Superfine powdered activated carbon incorporated into electrospun polystyrene fibers preserve adsorption capacity.

    Science.gov (United States)

    Apul, Onur G; Hoogesteijn von Reitzenstein, Natalia; Schoepf, Jared; Ladner, David; Hristovski, Kiril D; Westerhoff, Paul

    2017-08-15

    A composite material consisted of superfine powdered activated carbon (SPAC) and fibrous polystyrene (PS) was fabricated for the first time by electrospinning. SPAC is produced by pulverizing powdered activated carbon. The diameter of SPAC (100-400nm) is more than one hundred times smaller than conventional powdered activated carbon, but it maintains the internal pore structure based on organic micropollutant adsorption isotherms and specific surface area measurements. Co-spinning SPAC into PS fibers increased specific surface area from 6m(2)/g to 43m(2)/g. Unlike metal oxide nanoparticles, which are non-accessible for sorption from solution, electrospinning with SPAC created porous fibers. Composite SPAC-PS electrospun fibers, containing only 10% SPAC, had 30% greater phenanthrene sorption compared against PS fibers alone. SPAC particles embedded within the polymer were either partially or fully incorporated, and the accessibility of terminal adsorption sites were conserved. Conserving the adsorptive functionality of SPAC particles in electrospun non-woven polymeric fiber scaffolding can enable their application in environmental applications such as drinking water treatment. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Influence of oxidation process on the adsorption capacity of activated carbons from lignocellulosic precursors

    Energy Technology Data Exchange (ETDEWEB)

    Mourao, P.A.M.; Laginhas, C.; Custodio, F.; Nabais, J.M.V.; Carrott, P.J.M.; Carrott, M.M.L. Ribeiro [Evora Univ. (Portugal). Centro de Quimica de Evora

    2011-02-15

    A set of activated carbon materials non-oxidised and oxidised, were successfully prepared from two different lignocellulosic precursors, almond shell and vine shoot, by physical activation with carbon dioxide and posterior oxidation with nitric acid. All samples were characterised in relation to their structural properties and chemical composition, by different techniques, namely nitrogen adsorption at 77 K, elemental analysis (C, H, N, O and S), point of zero charge (PZC) and FTIR. A judicious choice was made to obtain carbon materials with similar structural properties (apparent BET surface area {proportional_to} 850-950 m{sup 2}g{sup -1}, micropore volume {proportional_to} 0.4 cm{sup 3}g{sup -1}, mean pore width {proportional_to} 1.2 nm and external surface area {proportional_to} 14-26 m{sup 2}g{sup -1}). After their characterisation, these microporous activated carbons were also tested for the adsorption of phenolic compounds (p-nitrophenol and phenol) in the liquid phase at room temperature. The performance in liquid phase was correlated with their structural and chemical properties. The oxidation had a major impact at a chemical level but only a moderate modification of the porous structure of the samples. The Langmuir and Freundlich equations were applied to the experimental adsorption isotherms of phenolic compounds with good agreement for the different estimated parameters. (author)

  16. Pd Nanoparticles and MOFs Synergistically Hybridized Halloysite Nanotubes for Hydrogen Storage

    Science.gov (United States)

    Jin, Jiao; Ouyang, Jing; Yang, Huaming

    2017-03-01

    Natural halloysite nanotubes (HNTs) were hybridized with metal-organic frameworks (MOFs) to prepare novel composites. MOFs were transformed into carbon by carbonization calcination, and palladium (Pd) nanoparticles were introduced to build an emerging ternary compound system for hydrogen adsorption. The hydrogen adsorption capacities of HNT-MOF composites were 0.23 and 0.24 wt%, while those of carbonized products were 0.24 and 0.27 wt% at 25 °C and 2.65 MPa, respectively. Al-based samples showed higher hydrogen adsorption capacities than Zn-based samples on account of different selectivity between metal and hydrogen and approximate porous characteristics. More pore structures are generated by the carbonization reaction from metal-organic frameworks into carbon; high specific surface area, uniform pore size, and large pore volume benefited the hydrogen adsorption ability of composites. Moreover, it was also possible to promote hydrogen adsorption capacity by incorporating Pd. The hydrogen adsorption capacity of ternary compound, Pd-C-H3-MOFs(Al), reached 0.32 wt% at 25 °C and 2.65 MPa. Dissociation was assumed to take place on the Pd particles, then atomic and molecule hydrogen spilled over to the structure of carboxylated HNTs, MOFs, and the carbon products for enhancing the hydrogen adsorption capacity.

  17. Pd Nanoparticles and MOFs Synergistically Hybridized Halloysite Nanotubes for Hydrogen Storage.

    Science.gov (United States)

    Jin, Jiao; Ouyang, Jing; Yang, Huaming

    2017-12-01

    Natural halloysite nanotubes (HNTs) were hybridized with metal-organic frameworks (MOFs) to prepare novel composites. MOFs were transformed into carbon by carbonization calcination, and palladium (Pd) nanoparticles were introduced to build an emerging ternary compound system for hydrogen adsorption. The hydrogen adsorption capacities of HNT-MOF composites were 0.23 and 0.24 wt%, while those of carbonized products were 0.24 and 0.27 wt% at 25 °C and 2.65 MPa, respectively. Al-based samples showed higher hydrogen adsorption capacities than Zn-based samples on account of different selectivity between metal and hydrogen and approximate porous characteristics. More pore structures are generated by the carbonization reaction from metal-organic frameworks into carbon; high specific surface area, uniform pore size, and large pore volume benefited the hydrogen adsorption ability of composites. Moreover, it was also possible to promote hydrogen adsorption capacity by incorporating Pd. The hydrogen adsorption capacity of ternary compound, Pd-C-H3-MOFs(Al), reached 0.32 wt% at 25 °C and 2.65 MPa. Dissociation was assumed to take place on the Pd particles, then atomic and molecule hydrogen spilled over to the structure of carboxylated HNTs, MOFs, and the carbon products for enhancing the hydrogen adsorption capacity.

  18. Ultra-high adsorption capacity of MgO/SiO2 composites with rough surfaces for Congo red removal from water.

    Science.gov (United States)

    Hu, Mengqing; Yan, Xinlong; Hu, Xiaoyan; Zhang, Jiajin; Feng, Rui; Zhou, Min

    2018-01-15

    Due to its high isoelectric point, relative safety and low environmental toxicity, magnesium oxide has attracted much attention for its role in the removal of toxic dyes from wastewater. Herein, MgO-SiO2 composites with rough surfaces were synthesized by a one-step method. The as-prepared composites were characterized for the adsorption of Congo red from water using adsorption kinetics and isotherms. The adsorption capacity of the 20% MgO-SiO2 sample could be as high as ∼4000mg/g at 25°C, which is the highest value reported to date. The adsorption process of Congo red on the as-synthesized samples obeyed the Langmuir adsorption model. The MgO-SiO2 composite sample could be regenerated by calcination, and the regeneration efficiency remained for up to 5 cycles of the regeneration. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Adsorption of molecular hydrogen on an ultrathin layer of Ni(111) hydride

    NARCIS (Netherlands)

    Shan, J. J.; Kleyn, A. W.; Juurlink, L. B. F.

    2009-01-01

    We have used high resolution electron energy loss spectroscopy and temperature-programmed desorption to study the interaction of atomic hydrogen with Ni(1 1 1). Our results agree mostly with previous reports. We find that exposing Ni(1 1 1) to atomic hydrogen below 90 K leads to a 125 K TPD feature

  20. Formation of High-Capacity Protein-Adsorbing Membranes Through Simple Adsorption of Poly(acrylic acid)-Containing Films at low pH

    OpenAIRE

    Bhattacharjee, Somnath; Dong, Jinlan; Ma, Yiding; Hovde, Stacy; Geiger, James H.; Baker, Gregory L.; Bruening, Merlin L

    2012-01-01

    Layer-by-layer polyelectrolyte adsorption is a simple, convenient method for introducing ion-exchange sites in porous membranes. This study demonstrates that adsorption of poly(acrylic acid) (PAA)-containing films at pH 3 rather than pH 5 increases the protein-binding capacity of such polyelectrolyte-modified membranes 3- to 6-fold. The low adsorption pH generates a high density of –COOH groups that function as either ion-exchange sites or points for covalent immobilization of metal-ion compl...

  1. Grafting of Chloroacetic Acid on EGDE Cross-Linked Chitosan to Enhance Stability and Adsorption Capacity For Pb(II Ions

    Directory of Open Access Journals (Sweden)

    Abu Masykur

    2014-03-01

    Full Text Available The aims of this research is to synthesize a chitosan derivative insoluble in acidic aqueous medium and that has high adsorption capacity for Pb(II ions by cross-linking and grafting. Cross-linking and grafting were done using ethylene glycol diglycidyl ether (EGDE and chloroacetic acid, respectively. The modified chitosan was characterized using FTIR spectrophotometer, XRD and TG-DTA. Chitosan and Chit-EGDE-Acetate was applied as adsorbent of Pb(II ions in a batch system. The concentration of Pb(II in adsorption medium was quantified using AAS. The result showed that the adsorption was optimum at pH 5, contact time of 200 min for chitosan and 300 min for Chit-EGDE-Acetate. Adsorption of Pb(II ions on both adsorbents followed pseudo second order kinetic equation. Adsorption of Pb(II ions on chitosan followed Freundlich isotherm while that on Chit-EGDE-Acetate followed the Langmuir adsorption isotherm. The adsorption capacity of Chit-EGDE-Acetate for Pb(II ions was 200.0 mg L-1 while that for chitosan was 166.7 mg L-1. Interaction type of Pb(II ions on adsorbent was determined by sequential desorption.

  2. Enhancing phosphate adsorption capacity of SDS-based magnetite by surface modification of citric acid

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Zhigang [College of Environmental Science and Engineering, Hunan University, Changsha 410082 (China); Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082 (China); Zhang, Chang, E-mail: zhangchang@hnu.edu.cn [College of Environmental Science and Engineering, Hunan University, Changsha 410082 (China); Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082 (China); Zheng, Zuhong [College of Life Science and Technology, Hubei Engineering University, Xiaogan 432000, Hubei Province (China); Hu, Liang; Li, Xuemei; Yang, Zhongzhu; Ma, Chi; Zeng, Guangming [College of Environmental Science and Engineering, Hunan University, Changsha 410082 (China); Key Laboratory of Environmental Biology and Pollution Control (Hunan University), Ministry of Education, Changsha 410082 (China)

    2017-05-01

    Highlights: • Citric acid (CA) was used to modify the surface structures of SDS-based magnetite. • Dosage of CA, pH values, ion strength, isotherms and dynamics were analyzed. • High CA dissolved anionic SDS and Fe{sup n+} but increased the stability of magnetite. • 0.05 and 0.1 M CA-modified iron oxide removed about 100% phosphorus. • Precipitation of phosphate and Fe {sup n+} was the main removal mechanism. - Abstract: In this study, citric acid (CA) was employed as a low-molecule organic acid to influence the adsorption performance of phosphorus by as-obtained magnetite. The factors including initial phosphate concentrations, dosage of citric acid, pH value, ion strength, contact time and temperature were examined in detail. Results indicated that the dissolution of anion sodium dodecyl sulfate (SDS) covering on surface of magnetite, a slight decrease of Fe level and a superior structure of magnetite after CA modification occurred. The pH-dependence of phosphate adsorption was impeded and the surface potential of magnetite positively increased at pH > 5.0 when CA was added. Non-linear regression Langmuir-Freundlich model was fitted well in thermodynamics, and the opposite adsorption process as a function of temperatures with or without CA addition was due to the decrease of active energy and active mobility of phosphate ion. Finally, the declining adsorption efficiency with increasing cycles was observed while phosphate removal was approximately finished and had small change with 0.05 and 0.1 M of CA addition. Those improvements of removal efficiency of phosphorus by modified iron oxide were because of the removal of anionic SDS that increased the surface positive charge, and especially the dissolution of element Fe into solution to form precipitate with phosphorus ions. The enhanced stability of magnetite by CA also promoted the high removal efficiency of phosphorus. These implications of CA on phosphate removal can be extended to the field where

  3. Hydrogen storage in carbon derived from solid endosperm of coconut

    OpenAIRE

    Dixit, Viney; Bhatnagar, Ashish; Shahi, R. R.; T.P. Yadav; Srivastava, O.N.

    2014-01-01

    Carbons are being widely investigated as hydrogen storage material owing to their light weight, fast hydrogen adsorption kinetics and cost effectiveness. However, these materials suffer from low hydrogen storage capacity, particularly at room temperature. The aim of the present study is to develop carbon-based material from natural bio-precursor which shows at least moderate hydrogen storage at room temperature. For this purpose, hydrogenation characteristics of carbon derived from solid endo...

  4. Characterization of narrow micropores in almond shell biochars by nitrogen, carbon dioxide, and hydrogen adsorption

    Science.gov (United States)

    Characterization of biochars usually includes surface area and pore volume determination by nitrogen adsorption. In this study, we show that there is a substantial pore volume in biochars created via slow pyrolysis from low- and high-ash almond shells that cannot be characterized in this fashion due...

  5. Adsorption and separation of methane/hydrogen in octaphenylsilsesquioxane based covalently-linked organic-inorganic hybrid framework

    Science.gov (United States)

    Li, Xiao-Dong; Zhang, Hong; Tang, Yong-Jian; Wang, Chao-Yang

    2012-08-01

    The adsorption and separation of CH4/H2 in two covalently-linked organic-inorganic hybrid frameworks polyoctaphenylsilsesquioxane (JUC-Z1) were computationally studied using the Grand Canonical Monte Carlo (GCMC) simulations. The results show that JUC-Z1 with Linde type A (LTA) and polycubane (zeolite code ACO) net topologies can adsorb up to 20.32, 18.57 mmol/g of CH4 and 19.04, 17.89 mmol/g of H2 at 298 K and 10 MPa, respectively. For the adsorption of binary mixture, the selectivity of CH4 over H2 in LTA-JUC-Z1 decrease gradually with the increase of the pressure or the CH4 mole fraction of the mixture. As to ACO-JUC-Z1, the selectivity first increases at low pressure or CH4 mole fraction, and then begins to decrease with the further increase of the corresponding amount. Anyhow, the two materials both exhibit excellent adsorption and separation capacities of CH4/H2.

  6. Adsorptive removal of Cr3+ from aqueous solutions using chitosan microfibers immobilized with plant polyphenols as biosorbents with high capacity and selectivity

    Science.gov (United States)

    Zhang, Ting; Wang, Yujia; Kuang, Yiwen; Yang, Ruilin; Ma, Jun; Zhao, Shilin; Liao, Yang; Mao, Hui

    2017-05-01

    A novel biosorbent was facilely prepared by immobilizing bayberry tannin (BT, a typical natural polyphenols) onto chitosan microfiber (CM). The as-prepared CM-BT adsorbent featured to a well-defined microfibrous morphology and highly distributed adsorption sites, which was highly efficient and selective for the adsorptive removal of Cr3+ from aqueous solutions. Based on batch experiments, the adsorption of Cr3+ on CM-BT was pH-dependent, and the optimized adsorption pH was determined to be 5.5. The adsorption capacity of CM-BT to Cr3+ was high up to 20.90 mg/g. The co-existing cations, such as Mg2+, Ca2+, Fe3+ and Cu2+, exhibited no significant influences on the adsorption of Cr3+ on CM-BT. The adsorption kinetics were well fitted by the pseudo-second-order rate model (R2 > 0.99) while the adsorption isotherms were well described by the Langmuir model (R2 > 0.98). Importantly, CM-BT was effective for the continues treatment of low concentration Cr3+ (2.0 mg/L) contaminated wastewater. Before reached the breakthrough point (5% of the initial Cr3+ concentration, 0.1 mg/L), the treated volume was as high as 894 bed volume, manifesting the great potential of CM-BT in practical treatment of Cr3+ contaminated wastewater.

  7. Hyperbranched-polyol-tethered poly (amic acid) electrospun nanofiber membrane with ultrahigh adsorption capacity for boron removal

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Zhe; Wu, Zhongyu; Zhang, Yufeng; Meng, Jianqiang, E-mail: jianqiang.meng@hotmail.com

    2017-04-30

    Highlights: • Electrospun nanofiber membranes were grafted with hyperbranched polyols. • The membrane had a maximum boron uptake of 5.68 mmol/g. • The membrane could adsorb 0.82 mmol/g boron from a 5 mg/L solution in 15 min. • The membrane obeyed the Langmuir and the pseudo-first-order kinetic model. • The regeneration efficiency remained over 90% after 10 cycled uses. - Abstract: The development of efficient adsorbents with high sorption capacity remains as a challenge for the removal of micropollutants occurred globally in water resources. In this work, poly (amic acid) (PAA) electrospun nanofiber membranes grafted with hyperbranched polyols were synthesized and used for boron removal. The PAA nanofiber was reacted with hyperbranched polyethylenimine (HPEI) and further with glycidol to introduce the vicinal hydroxyl groups. The chemical composition and surface characteristics of the obtained PAA-g-PG membranes were evaluated by FESEM, FTIR, XPS and water contact angles (WCA) measurements. The boron adsorption thermodynamics and kinetics were investigated systematically. The results showed that the PAA nanofiber spun from concentration of 15% had uniform morphology and narrow diameter distribution. The PAA-g-PG nanofiber membrane had a maximum boron uptake of 5.68 mmol/g and could adsorb 0.82 mmol/g boron from a 5 mg/L solution in 15 min. Both the high surface area of nanofibers and the hyperbranched structure should contribute to the high boron uptake and high adsorption rate. The nanofiber membrane obeyed the Langmuir adsorption model and the pseudo-first-order kinetic model. The regeneration efficiency of the nanofiber membrane remained 93.9% after 10 cycled uses, indicating good regenerability of the membrane.

  8. Effect of cetyl trimethyl ammonium bromide concentration on structure, morphology and carbon dioxide adsorption capacity of calcium hydroxide based sorbents

    Energy Technology Data Exchange (ETDEWEB)

    Hlaing, Nwe Ni, E-mail: nwenihlaing76@gmail.com [School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Department of International Development Engineering, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo (Japan); Department of Physics, University of Yangon, 11041 Kamayut, Yangon (Myanmar); Vignesh, K., E-mail: vignesh134@gmail.com [School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Anano Sphere Sdn Bhd, Lorong Industri 11, Kawasan Industri Bukit Panchor, 14300 Nibong Tebal, Penang (Malaysia); Sreekantan, Srimala, E-mail: srimala@usm.my [School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Pung, Swee-Yong [School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Hinode, Hirofumi; Kurniawan, Winarto [Department of International Development Engineering, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo (Japan); Othman, Radzali [Faculty of Manufacturing Engineering, Universiti Teknikal Malaysia Melaka, Hang Tuah Jaya, 76100 Durian Tunggal, Malacca (Malaysia); Thant, Aye Aye [Department of Physics, University of Yangon, 11041 Kamayut, Yangon (Myanmar); Mohamed, Abdul Rahman [Low Carbon Economy (LCE) Research Group, School of Chemical Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Salim, Chris [Department of Environmental Engineering, Surya University, Tangerang 15810, Banten (Indonesia)

    2016-02-15

    Graphical abstract: Carbonation conversions of (a) CC, (b) CH-2, (c) CH-4, (d) CH-6, (e) CH-8 precursor adsorbents for 10 cycles. - Highlights: • Ca(OH){sub 2} precursor was synthesized using precipitation method. • The effect of CTAB concentration on the synthesis of Ca(OH){sub 2} was studied. • The sorbent synthesized using 0.8 M of CTAB showed good CO{sub 2} adsorption capacity. • The cyclic stability of Ca(OH){sub 2} was increased with increase of CTAB concentration. - Abstract: Calcium hydroxide (Ca(OH){sub 2}) has been proposed as an important material for industrial, architectural, and environmental applications. In this study, calcium acetate was used as a precursor and cetyl trimethyl ammonium bromide (CTAB) was used as a surfactant to synthesize Ca(OH){sub 2} based adsorbents for carbon dioxide (CO{sub 2}) capture. The effect of CTAB concentration (0.2–0.8 M) on the structure, morphology and CO{sub 2} adsorption performance of Ca(OH){sub 2} was studied in detail. The synthesized samples were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, field emission scanning electron microscopy (FESEM), BET surfaced area and thermogravimetry-differential thermal analysis (TG–DTA) techniques. The phase purity, crystallite size, Brunauer–Emmett–Teller (BET) surface area and CO{sub 2} adsorption performance of Ca(OH){sub 2} precursor adsorbents were significantly increased when the concentration of CTAB was increased. XRD results showed that pure Ca(OH){sub 2} phase was obtained at the CTAB concentration of 0.8 M. TGA results exhibited that 0.8 M of CTAB-assisted Ca(OH){sub 2} precursor adsorbent possessed a residual carbonation conversion of ∼56% after 10 cycles.

  9. Effects of carbon nanotubes and metal catalysts on hydrogen storage in magnesium nanocomposites.

    Science.gov (United States)

    Yao, X; Wu, C Z; Wang, H; Cheng, H M; Lu, G Q

    2006-02-01

    This paper reports a study on nanostructured magnesium composites with carbon nanotubes (CNTs) and catalytic transition metals with high H2 adsorption capacity and fast adsorption kinetics at reduced hydrogenation temperatures. Nanostructures in such a composite are shown to be responsible for improvements in both adsorption capacity and kinetics. It is found that the carbon nanotubes significantly increase the hydrogen storage capacity, and the catalytic transition metals (Fe and Ti) greatly improve the kinetics. This could be understood from the enhancement of diffusion by CNTs and decrease in energy barrier of hydrogen dissociation at the magnesium surface.

  10. Potassium Tethered Carbons with Unparalleled Adsorption Capacity and Selectivity for Low-Cost Carbon Dioxide Capture from Flue Gas.

    Science.gov (United States)

    Zhao, Hongyu; Shi, Lei; Zhang, Zhongzheng; Luo, Xiaona; Zhang, Lina; Shen, Qun; Li, Shenggang; Zhang, Haijiao; Sun, Nannan; Wei, Wei; Sun, Yuhan

    2018-01-31

    Carbons are considered less favorable for postcombustion CO 2 capture because of their low affinity toward CO 2 , and nitrogen doping was widely studied to enhance CO 2 adsorption, but the results are still unsatisfactory. Herein, we report a simple, scalable, and controllable strategy of tethering potassium to a carbon matrix, which can enhance carbon-CO 2 interaction effectively, and a remarkable working capacity of ca. 4.5 wt % under flue gas conditions was achieved, which is among the highest for carbon-based materials. More interestingly, a high CO 2 /N 2 selectivity of 404 was obtained. Density functional theory calculations evidenced that the introduced potassium carboxylate moieties are responsible for such excellent performances. We also show the effectiveness of this strategy to be universal, and thus, cheaper precursors can be used, holding great promise for low-cost carbon capture from flue gas.

  11. Modulated hydrogen beam study of adsorption-induced desorption of deuterium from Si(100)-3×1:D surfaces

    Science.gov (United States)

    Rahman, F.; Kuroda, M.; Kiyonaga, T.; Khanom, F.; Tsurumaki, H.; Inanaga, S.; Namiki, A.

    2004-08-01

    We have studied the kinetic mechanism of the adsorption-induced-desorption (AID) reaction, H+D/Si(100)→D2. Using a modulated atomic hydrogen beam, two different types of AID reaction are revealed: one is the fast AID reaction occurring only at the beam on-cycles and the other the slow AID reaction occurring even at the beam off-cycles. Both the fast and slow AID reactions show the different dependence on surface temperature Ts, suggesting that their kinetic mechanisms are different. The fast AID reaction overwhelms the slow one in the desorption yield for 300 K⩽Ts⩽650 K. It proceeds along a first-order kinetics with respect to the incident H flux. Based on the experimental results, both two AID reactions are suggested to occur only on the 3×1 dihydride phase accumulated during surface exposure to H atoms. Possible mechanisms for the AID reactions are discussed.

  12. Excess charge driven dissociative hydrogen adsorption on Ti2O4.

    Science.gov (United States)

    Song, Xiaowei; Fagiani, Matias R; Debnath, Sreekanta; Gao, Min; Maeda, Satoshi; Taketsugu, Tetsuya; Gewinner, Sandy; Schöllkopf, Wieland; Asmis, Knut R; Lyalin, Andrey

    2017-08-30

    The mechanism of dissociative D2 adsorption on Ti2O4-, which serves as a model for an oxygen vacancy on a titania surface, is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations and a recently developed single-component artificial force induced reaction method. Ti2O4- readily reacts with D2 under multiple collision conditions in a gas-filled ion trap held at 16 K forming a global minimum-energy structure (DO-Ti-(O)2-Ti(D)-O)-. The highly exergonic reaction proceeds quasi barrier-free via several intermediate species, involving heterolytic D2-bond cleavage followed by D-atom migration. We show that, compared to neutral Ti2O4, the excess negative charge in Ti2O4- is responsible for the substantial lowering of the D2 dissociation barrier, but does not affect the molecular D2 adsorption energy in the initial physisorption step.

  13. Effect of carbonation temperature on CO{sub 2} adsorption capacity of CaO derived from micro/nanostructured aragonite CaCO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Hlaing, Nwe Ni, E-mail: nwenihlaing76@gmail.com [School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Department of International Development Engineering, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo (Japan); Department of Physics, University of Yangon, 11041 Kamayut, Yangon (Myanmar); Sreekantan, Srimala, E-mail: srimala@usm.my [School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Hinode, Hirofumi, E-mail: hinode@ide.titech.ac.jp; Kurniawan, Winarto, E-mail: Kurniawan.w.ab@m.titech.ac.jp [Department of International Development Engineering, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo (Japan); Thant, Aye Aye, E-mail: a2thant@gmail.com [Department of Physics, University of Yangon, 11041 Kamayut, Yangon (Myanmar); Othman, Radzali, E-mail: radzali@utem.edu.my [Faculty of Manufacturing Engineering, Universiti Teknikal Malaysia Melaka, Hang Tuah Jaya, 76100 Durian Tunggal, Malacca (Malaysia); Mohamed, Abdul Rahman, E-mail: chrahman@eng.usm.my [Low Carbon Economy (LCE) Research Group, School of Chemical Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Penang (Malaysia); Salime, Chris, E-mail: chris.salim@surya.ac.id [Environmental Engineering, Surya University, Tangerang, 15810 Banten (Indonesia)

    2016-07-06

    Recent years, CaO-based synthetic materials have been attracted attention as potential adsorbents for CO{sub 2} capture mainly due to their high CO{sub 2} adsorption capacity. In this study, micro/nanostructured aragonite CaCO{sub 3} was synthesized by a simple hydrothermal method with using polyacrylamide (PAM). The structural, morphological and thermal properties of the synthesized sample were investigated by X-ray diffraction (XRD), field-emission scanning electron microscopy (FESEM) and thermogravimetry analysis (TG-DTA). The XRD and FESEM results showed that the obtained sample was aragonite CaCO{sub 3} with aggregated nanorods and microspheres composed of nanorods. A TG-DTA apparatus with Thermoplus 2 software was used to investigate the effect of carbonation temperature on the CO{sub 2} adsorption capacity of CaO derived from aragonite CaCO{sub 3} sample. At 300 °C, the sample reached the CO{sub 2} adsorption capacity of 0.098 g-CO{sub 2}/g-adsorbent, whereas the sample achieved the highest capacity of 0.682 g-CO{sub 2}/g-adsorbent at 700 °C. The results showed that the carbonation temperature significantly influenced on the CO{sub 2} adsorption capacity of the CaO derived from aragonite CaCO{sub 3}.

  14. Dendritic silica nanomaterials (KCC-1) with fibrous pore structure possess high DNA adsorption capacity and effectively deliver genes in vitro.

    Science.gov (United States)

    Huang, Xiaoxi; Tao, Zhimin; Praskavich, John C; Goswami, Anandarup; Al-Sharab, Jafar F; Minko, Tamara; Polshettiwar, Vivek; Asefa, Tewodros

    2014-09-16

    The pore size and pore structure of nanoporous materials can affect the materials' physical properties, as well as potential applications in different areas, including catalysis, drug delivery, and biomolecular therapeutics. KCC-1, one of the newest members of silica nanomaterials, possesses fibrous, large pore, dendritic pore networks with wide pore entrances, large pore size distribution, spacious pore volume and large surface area--structural features that are conducive for adsorption and release of large guest molecules and biomacromolecules (e.g., proteins and DNAs). Here, we report the results of our comparative studies of adsorption of salmon DNA in a series of KCC-1-based nanomaterials that are functionalized with different organoamine groups on different parts of their surfaces (channel walls, external surfaces or both). For comparison the results of our studies of adsorption of salmon DNA in similarly functionalized, MCM-41 mesoporous silica nanomaterials with cylindrical pores, some of the most studied silica nanomaterials for drug/gene delivery, are also included. Our results indicate that, despite their relatively lower specific surface area, the KCC-1-based nanomaterials show high adsorption capacity for DNA than the corresponding MCM-41-based nanomaterials, most likely because of KCC-1's large pores, wide pore mouths, fibrous pore network, and thereby more accessible and amenable structure for DNA molecules to diffuse through. Conversely, the MCM-41-based nanomaterials adsorb much less DNA, presumably because their outer surfaces/cylindrical channel pore entrances can get blocked by the DNA molecules, making the inner parts of the materials inaccessible. Moreover, experiments involving fluorescent dye-tagged DNAs suggest that the amine-grafted KCC-1 materials are better suited for delivering the DNAs adsorbed on their surfaces into cellular environments than their MCM-41 counterparts. Finally, cellular toxicity tests show that the KCC-1-based

  15. Carbon dioxide adsorption in graphene sheets

    Science.gov (United States)

    Mishra, Ashish Kumar; Ramaprabhu, Sundara

    2011-09-01

    Control over the CO2 emission via automobiles and industrial exhaust in atmosphere, is one of the major concerns to render environmental friendly milieu. Adsorption can be considered to be one of the more promising methods, offering potential energy savings compared to absorbent systems. Different carbon nanostructures (activated carbon and carbon nanotubes) have attracted attention as CO2 adsorbents due to their unique surface morphology. In the present work, we have demonstrated the CO2 adsorption capacity of graphene, prepared via hydrogen induced exfoliation of graphitic oxide at moderate temperatures. The CO2 adsorption study was performed using high pressure Sieverts apparatus and capacity was calculated by gas equation using van der Waals corrections. Physical adsorption of CO2 molecules in graphene was confirmed by FTIR study. Synthesis of graphene sheets via hydrogen exfoliation is possible at large scale and lower cost and higher adsorption capacity of as prepared graphene compared to other carbon nanostructures suggests its possible use as CO2 adsorbent for industrial application. Maximum adsorption capacity of 21.6 mmole/g was observed at 11 bar pressure and room temperature (25 °C).

  16. Carbon dioxide adsorption in graphene sheets

    Directory of Open Access Journals (Sweden)

    Ashish Kumar Mishra

    2011-09-01

    Full Text Available Control over the CO2 emission via automobiles and industrial exhaust in atmosphere, is one of the major concerns to render environmental friendly milieu. Adsorption can be considered to be one of the more promising methods, offering potential energy savings compared to absorbent systems. Different carbon nanostructures (activated carbon and carbon nanotubes have attracted attention as CO2 adsorbents due to their unique surface morphology. In the present work, we have demonstrated the CO2 adsorption capacity of graphene, prepared via hydrogen induced exfoliation of graphitic oxide at moderate temperatures. The CO2 adsorption study was performed using high pressure Sieverts apparatus and capacity was calculated by gas equation using van der Waals corrections. Physical adsorption of CO2 molecules in graphene was confirmed by FTIR study. Synthesis of graphene sheets via hydrogen exfoliation is possible at large scale and lower cost and higher adsorption capacity of as prepared graphene compared to other carbon nanostructures suggests its possible use as CO2 adsorbent for industrial application. Maximum adsorption capacity of 21.6 mmole/g was observed at 11 bar pressure and room temperature (25 ºC.

  17. Comparative analysis of the electroactive area of Pt/C PEMFC electrodes in liquid and solid polymer contact by underpotential hydrogen adsorption/desorption

    Energy Technology Data Exchange (ETDEWEB)

    Chaparro, A.M.; Martin, A.J.; Folgado, M.A.; Gallardo, B. [Dep. de Energia, CIEMAT, Avda. Complutense, 22, 28040 Madrid (Spain); Daza, L. [Dep. de Energia, CIEMAT, Avda. Complutense, 22, 28040 Madrid (Spain); Instituto de Catalisis y Petroleoquimica (CSIC), Marie Curie 2, Campus Cantoblanco, 28049 Madrid (Spain)

    2009-06-15

    Because of the different experimental conditions found in literature for the measurement of the electroactive area of Pt/C electrodes of proton exchange membrane fuel cells (PEMFC) by means of underpotential hydrogen adsorption (H{sub UPD}) voltammetry, specially concerning sweep rate and temperature, it was found necessary to perform an analysis of these parameters. With this aim, the electroactive area of PEMFC electrodes has been measured by means of H{sub UPD} voltammetry at different sweep rates and temperatures, in liquid electrolyte and solid polymer contact. Both configurations show that H{sub UPD} adsorption and desorption charges are strongly dependent on sweep rate voltage and temperature. The most common behaviour observed is a maximum in H{sub UPD} desorption charge, typically in the 100-10 mV s{sup -1} sweep rate range, whereas H{sub UPD} adsorption charge shows continuous increase with decreasing sweep rate. The decrease of desorption charge at low sweep rates is attributed to adsorbing species related with carbon support reactivity. These processes are also responsible for the increase in desorption H{sub UPD} charge at low sweep rate. At high sweep rate, both adsorption and desorption H{sub UPD} charges decrease due to limiting diffusion of protons through the microporous electrode. As a consequence, it is found that the closest approximation to the real electroactive area (i.e. the area accessible to protons) corresponds to the maximum in the H{sub UPD} desorption charge in the range of 10-100 mV s{sup -1} sweep rate. The influence of measuring temperature is also tested in the range 25 C-80 C. A dependence of the adsorption and desorption hydrogen charges is found, due to thermodynamic and kinetics factors. We observe that the processes competing with hydrogen adsorption, i.e. generation and adsorption of carbon species are enhanced with temperature, so a low measuring temperature is found as most appropriate. (author)

  18. Adsorptive Removal of Pharmaceuticals and Personal Care Products from Water with Functionalized Metal-organic Frameworks: Remarkable Adsorbents with Hydrogen-bonding Abilities

    Science.gov (United States)

    Seo, Pill Won; Bhadra, Biswa Nath; Ahmed, Imteaz; Khan, Nazmul Abedin; Jhung, Sung Hwa

    2016-10-01

    Adsorption of typical pharmaceuticals and personal care products (PPCPs) (such as naproxen, ibuprofen and oxybenzone) from aqueous solutions was studied by using the highly porous metal-organic framework (MOF) MIL-101 with and without functionalization. Adsorption results showed that MIL-101s with H-donor functional groups such as -OH and -NH2 were very effective for naproxen adsorption, despite a decrease in porosity, probably because of H-bonding between O atoms on naproxen and H atoms on the adsorbent. For this reason, MIL-101 with two functional groups capable of H-bonding (MIL-101-(OH)2) exhibited remarkable adsorption capacity based on adsorbent surface area. The favorable contributions of -OH and -(OH)2 on MIL-101 in the increased adsorption of ibuprofen and oxybenzone (especially based on porosity) confirmed again the importance of H-bonding mechanism. The adsorbent with the highest adsorption capacity, MIL-101-OH, was very competitive when compared with carbonaceous materials, mesoporous materials, and pristine MIL-101. Moreover, the MIL-101-OH could be recycled several times by simply washing with ethanol, suggesting potential application in the adsorptive removal of PPCPs from water.

  19. Ab initio investigation on hydrogen adsorption capability in Zn and Cu-based metal organic frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Tanuwijaya, V. V., E-mail: viny.veronika@gmail.com [Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung Jalan Ganeca 10 Gd. T.P. Rachmat, Bandung 40132 (Indonesia); Hidayat, N. N., E-mail: avantgarde.vee@gmail.com; Agusta, M. K., E-mail: kemal@fti.itb.ac.id; Dipojono, H. K., E-mail: dipojono@tf.itb.ac.id

    2015-09-30

    One of the biggest challenge in material technology for hydrogen storage application is to increase hydrogen uptake in room temperature and pressure. As a class of highly porous material, Metal-Organic Frameworks (MOF) holds great potential with its tunable structure. However, little is known about the effect of metal cluster to its hydrogen storage capability. Investigation on this matter has been carried out carefully on small cluster of Zn and Cu-based MOF using first principles method. The calculation of two distinct building units of MOFs, namely octahedral and paddle-wheel models, have been done with B3LYP density functional method using 6-31G(d,p) and LANL2DZ basis sets. From geometry optimization of Zn-based MOF linked by benzene-dicarboxylate (MOF-5), it is found that hydrogen tends to keep distance from metal cluster group and stays above benzene ring. In the other hand, hydrogen molecule prefers to stay atop of the exposed Cu atom in Cu-based MOF system linked by the same linker group (Cu-bdc). Calculated hydrogen binding enthalpies for Zn and Cu octahedral cages at ZnO{sub 3} sites are 1.64kJ/mol and 2.73kJ/mol respectively, while hydrogen binding enthalpies for Zn and Cu paddle-wheel cages calculated on top of metal atoms are found to be at 6.05kJ/mol and 6.10kJ/mol respectively. Major difference between Zn-MOF-5 and Cu-bdc hydrogen uptake performance might be caused by unsaturated metal sites present in Cu-bdc system and the influence of their geometric structures, although a small difference on binding energy in the type of transition metal used is also observed. The comparison between Zn and Cu-based MOF may contribute to a comprehensive understanding of metal clusters and the importance of selecting best transition metal for design and synthesis of metal-organic frameworks.

  20. Ab initio investigation on hydrogen adsorption capability in Zn and Cu-based metal organic frameworks

    Science.gov (United States)

    Tanuwijaya, V. V.; Hidayat, N. N.; Agusta, M. K.; Dipojono, H. K.

    2015-09-01

    One of the biggest challenge in material technology for hydrogen storage application is to increase hydrogen uptake in room temperature and pressure. As a class of highly porous material, Metal-Organic Frameworks (MOF) holds great potential with its tunable structure. However, little is known about the effect of metal cluster to its hydrogen storage capability. Investigation on this matter has been carried out carefully on small cluster of Zn and Cu-based MOF using first principles method. The calculation of two distinct building units of MOFs, namely octahedral and paddle-wheel models, have been done with B3LYP density functional method using 6-31G(d,p) and LANL2DZ basis sets. From geometry optimization of Zn-based MOF linked by benzene-dicarboxylate (MOF-5), it is found that hydrogen tends to keep distance from metal cluster group and stays above benzene ring. In the other hand, hydrogen molecule prefers to stay atop of the exposed Cu atom in Cu-based MOF system linked by the same linker group (Cu-bdc). Calculated hydrogen binding enthalpies for Zn and Cu octahedral cages at ZnO3 sites are 1.64kJ/mol and 2.73kJ/mol respectively, while hydrogen binding enthalpies for Zn and Cu paddle-wheel cages calculated on top of metal atoms are found to be at 6.05kJ/mol and 6.10kJ/mol respectively. Major difference between Zn-MOF-5 and Cu-bdc hydrogen uptake performance might be caused by unsaturated metal sites present in Cu-bdc system and the influence of their geometric structures, although a small difference on binding energy in the type of transition metal used is also observed. The comparison between Zn and Cu-based MOF may contribute to a comprehensive understanding of metal clusters and the importance of selecting best transition metal for design and synthesis of metal-organic frameworks.

  1. Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex

    DEFF Research Database (Denmark)

    Rod, Thomas Holm; Hammer, Bjørk; Nørskov, Jens Kehlet

    1999-01-01

    The enzyme nitrogenase catalyzes the biological nitrogen fixation where N-2 is reduced to NH3. Density functional calculations are presented of the bonding and hydrogenation of N-2 on a MoFe6S9 complex constructed to model aspects of the active site of nitrogenase. N-2 is found to bind end on to ...... on to one of the Fe atoms. A complete energy diagram for the addition of hydrogen to the MoFe6S9 complex with and without N-2 is given, and a mechanism for ammonia synthesis is proposed on this basis....

  2. Effect of degree of deacetylation of chitosan on adsorption capacity and reusability of chitosan/polyvinyl alcohol/TiO2nano composite.

    Science.gov (United States)

    Habiba, Umma; Joo, Tan Chin; Siddique, Tawsif A; Salleh, Areisman; Ang, Bee Chin; Afifi, Amalina M

    2017-11-01

    The chitosan/polyvinyl alcohol/TiO 2 composite was synthesized. Two different degrees of deacetylation of chitosan were prepared by hydrolysis to compare the effectiveness of them. The composite was analyzed via field emission scanning electron microscopy, Fourier transform infrared, X-ray diffraction, thermal gravimetric analysis, weight loss test and adsorption study. The FTIR and XRD results proved the interaction among chitosan, PVA and TiO 2 without any chemical reaction. It was found that, chitosan with higher degree of deacetylation has better stability. Furthermore, it also showed that higher DD of chitosan required less time to reach equilibrium for methyl orange. The adsorption followed the pseudo-second-order kinetic model. The Langmuir and Freundlich isotherm models were fitted well for isotherm study. Adsorption capacity was higher for the composite containing chitosan with higher DD. The dye removal rate was independent of the dye's initial concentration. The adsorption capacity was increased with temperature and it was found from reusability test that the composite containing chitosan with higher DD is more reusable. It was notable that adsorption capacity was even after 15 runs. Therefore, chitosan/PVA/TiO 2 composite can be a very useful material for dye removal. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method

    Energy Technology Data Exchange (ETDEWEB)

    Zou, Chenyu; van Duin, Adri C.T.; Sorescu, Dan C.

    2012-06-01

    We have developed a ReaxFF reactive force field to describe hydrogen adsorption and dissociation on iron and iron carbide surfaces relevant for simulation of Fischer–Tropsch (FT) synthesis on iron catalysts. This force field enables large system (>>1000 atoms) simulations of hydrogen related reactions with iron. The ReaxFF force field parameters are trained against a substantial amount of structural and energetic data including the equations of state and heats of formation of iron and iron carbide related materials, as well as hydrogen interaction with iron surfaces and different phases of bulk iron. We have validated the accuracy and applicability of ReaxFF force field by carrying out molecular dynamics simulations of hydrogen adsorption, dissociation and recombination on iron and iron carbide surfaces. The barriers and reaction energies for molecular dissociation on these two types of surfaces have been compared and the effect of subsurface carbon on hydrogen interaction with iron surface is evaluated. We found that existence of carbon atoms at subsurface iron sites tends to increase the hydrogen dissociation energy barrier on the surface, and also makes the corresponding hydrogen dissociative state relatively more stable compared to that on bare iron. These properties of iron carbide will affect the dissociation rate of H{sub 2} and will retain more surface hydride species, thus influencing the dynamics of the FT synthesis process.

  4. A triptycene-based polymer of intrinsic microposity that displays enhanced surface area and hydrogen adsorption.

    Science.gov (United States)

    Ghanem, Bader S; Msayib, Kadhum J; McKeown, Neil B; Harris, Kenneth D M; Pan, Zhigang; Budd, Peter M; Butler, Anna; Selbie, James; Book, David; Walton, Allan

    2007-01-07

    A novel triptycene-based polymer of intrinsic microporosity (Trip-PIM) displays enhanced surface area (1065 m2 g(-1)) and reversibly adsorbs 1.65% hydrogen by mass at 1 bar/77 K and 2.71% at 10 bar/77 K.

  5. An insight into the removal of Cu (II) and Pb (II) by aminopropyl-modified mesoporous carbon CMK-3: Adsorption capacity and mechanism

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Hussein, E-mail: hussein.hamad@ul.edu.lb [Platform for Research and Analysis in Environmental Sciences (PRASE), Lebanese University, Beirut (Lebanon); Ezzeddine, Zeinab; Lakis, Fatima; Rammal, Hassan [Platform for Research and Analysis in Environmental Sciences (PRASE), Lebanese University, Beirut (Lebanon); Srour, Mortada [Lebanese University, Faculty of Sciences (I), Hadath, Beirut (Lebanon); Hijazi, Akram [Platform for Research and Analysis in Environmental Sciences (PRASE), Lebanese University, Beirut (Lebanon)

    2016-08-01

    In this study, the adsorption of heavy metal ions onto ordered mesoporous carbon CMK-3 was investigated. CMK-3 has been synthesized using SBA-15 as the hard template and then directly amino-functionalized by the treatment with 3-aminopropyltrimethoxysilane (APTMS) without the need of oxidation before. The thus obtained modified mesoporous carbon has been characterized by nitrogen sorption, X-ray diffraction and infrared spectroscopy. Its adsorption efficiency for the removal of Cu{sup 2+} and Pb{sup 2+} from aqueous solutions was tested. The effects of contact time, pH and initial metal ions concentration were investigated as well. The adsorption capacities were very high (3.5 mmol g{sup −1} and 8.6 mmol g{sup −1} for Pb{sup 2+} and Cu{sup 2+} respectively). These values depend largely on the speciation of metal ions as a function of pH. The selectivity was also dependent on the nature of metal ions rather than the adsorbent used. The mechanism of adsorption is complex where several types of interaction between metal ions and the adsorbent surface are involved. - Highlights: • Mesoporous carbon CMK-3 was successfully synthesized and functionalized. • No oxidation treatment was done prior to aminopropyl functionalization. • The adsorbent adsorption capacity is high (3.5 mmol g{sup −1} for Cu{sup 2+} and 8.6 mmol g{sup −1} for Pb{sup 2+}). • The maximum Cu{sup 2+} adsorption capacity is related to its speciation as a function of pH. • The mechanism of adsorption is complex including different types of interaction.

  6. Surface treatment of zinc anodes to improve discharge capacity and suppress hydrogen gas evolution

    Science.gov (United States)

    Cho, Yung-Da; Fey, George Ting-Kuo

    The shape change and redistribution of zinc anode material over the electrode during repeated cycling have been identified as the main factors that can limit the life of alkaline zinc-air batteries. Li 2O-2B 2O 3 (lithium boron oxide, LBO) glass with high Li + conductivity and stability can be coated on the surface of zinc powders. The structures of the surface-treated and pristine zinc powders were characterized by XRD, SEM, TEM, ESCA and BET analyses. XRD patterns of LBO-coated zinc powders revealed that the coating did not affect the crystal structure. TEM images of LBO-coated on the zinc particles were compact with an average passivation layer of about 250 nm. The LBO layer can prevent zinc from coming into direct contact with the KOH electrolyte and minimize the side reactions within the batteries. The 0.1 wt.% LBO-coated zinc anode material provided an initial discharge capacity of 1.70 Ah at 0.5 V, while the pristine zinc electrode delivered only 1.57 Ah. A surface-treated zinc electrode can increase discharge capacity, decrease hydrogen evolution reaction, and reduce self-discharge. The results indicated that surface treatment should be effective for improving the comprehensive properties of anode materials for zinc-air batteries.

  7. Surface treatment of zinc anodes to improve discharge capacity and suppress hydrogen gas evolution

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Yung-Da; Fey, George Ting-Kuo [Department of Chemical and Materials Engineering, National Central University, Chung-Li 32054 (China)

    2008-10-01

    The shape change and redistribution of zinc anode material over the electrode during repeated cycling have been identified as the main factors that can limit the life of alkaline zinc-air batteries. Li{sub 2}O-2B{sub 2}O{sub 3} (lithium boron oxide, LBO) glass with high Li{sup +} conductivity and stability can be coated on the surface of zinc powders. The structures of the surface-treated and pristine zinc powders were characterized by XRD, SEM, TEM, ESCA and BET analyses. XRD patterns of LBO-coated zinc powders revealed that the coating did not affect the crystal structure. TEM images of LBO-coated on the zinc particles were compact with an average passivation layer of about 250 nm. The LBO layer can prevent zinc from coming into direct contact with the KOH electrolyte and minimize the side reactions within the batteries. The 0.1 wt.% LBO-coated zinc anode material provided an initial discharge capacity of 1.70 Ah at 0.5 V, while the pristine zinc electrode delivered only 1.57 Ah. A surface-treated zinc electrode can increase discharge capacity, decrease hydrogen evolution reaction, and reduce self-discharge. The results indicated that surface treatment should be effective for improving the comprehensive properties of anode materials for zinc-air batteries. (author)

  8. Maximum adsorption capacity of Cd, Cu, Pb and Zn of the percolated of landfill in build demolition residue

    Directory of Open Access Journals (Sweden)

    Flávia Mariani Barros

    2010-08-01

    Full Text Available The high toxicity and the cumulative character of heavy metals have been of great concern worldwide, providing a significant increase in the number of studies that aim to develop technologies to remove these potentially noxious substances in the environment. Aiming to study the capacity of the building demolition residue (BDR in removing heavy metals from leached of newly collected solid residue, analyses of metals adsorption were carried out. BDR was used in three granulation fractions (0.5 to 1; 2 to 4 and 4 to 7.5 mm and leachate containing Cu, Cd, Pb and Zn in concentrations ranging from 0.046 to 150, from 0.146 to 200, from 0.135 to 200 and from 17.2 to 9000 mg L-1, respectively. The results allowed to conclude that BDR in the 2 - 4 mm and 4 - 7.5 mm granulation fractions presented the following sequence for the maximum retention capacity: Zn>Pb>Cu>Cd; but for BDR in the 0.5 - 1 mm granulation the sequence was Zn>Cu>Pb>Cd.

  9. Two-step adsorption on jungle-gym-type porous coordination polymers: dependence on hydrogen-bonding capability of adsorbates, ligand-substituent effect, and temperature.

    Science.gov (United States)

    Uemura, Kazuhiro; Yamasaki, Yukari; Onishi, Fumiaki; Kita, Hidetoshi; Ebihara, Masahiro

    2010-11-01

    A preliminary study of isopropanol (IPA) adsorption/desorption isotherms on a jungle-gym-type porous coordination polymer, [Zn(2)(bdc)(2)(dabco)](n) (1, H(2)bdc = 1,4-benzenedicarboxylic acid, dabco =1,4-diazabicyclo[2.2.2]octane), showed unambiguous two-step profiles via a highly shrunk intermediate framework. The results of adsorption measurements on 1, using probing gas molecules of alcohol (MeOH and EtOH) for the size effect and Me(2)CO for the influence of hydrogen bonding, show that alcohol adsorption isotherms are gradual two-step profiles, whereas the Me(2)CO isotherm is a typical type-I isotherm, indicating that a two-step adsorption/desorption is involved with hydrogen bonds. To further clarify these characteristic adsorption/desorption behaviors, selecting nitroterephthalate (bdc-NO(2)), bromoterephthalate (bdc-Br), and 2,5-dichloroterephthalate (bdc-Cl(2)) as substituted dicarboxylate ligands, isomorphous jungle-gym-type porous coordination polymers, {[Zn(2)(bdc-NO(2))(2)(dabco)]·solvents}(n) (2 ⊃ solvents), {[Zn(2)(bdc-Br)(2)(dabco)]·solvents}(n) (3 ⊃ solvents), and {[Zn(2)(bdc-Cl(2))(2)(dabco)]·solvents}(n) (4 ⊃ solvents), were synthesized and characterized by single-crystal X-ray analyses. Thermal gravimetry, X-ray powder diffraction, and N(2) adsorption at 77 K measurements reveal that [Zn(2)(bdc-NO(2))(2)(dabco)](n) (2), [Zn(2)(bdc-Br)(2)(dabco)](n) (3), and [Zn(2)(bdc-Cl(2))(2)(dabco)](n) (4) maintain their frameworks without guest molecules with Brunauer-Emmett-Teller (BET) surface areas of 1568 (2), 1292 (3), and 1216 (4) m(2) g(-1). As found in results of MeOH, EtOH, IPA, and Me(2)CO adsorption/desorption on 2-4, only MeOH adsorption on 2 shows an obvious two-step profile. Considering the substituent effects and adsorbate sizes, the hydrogen bonds, which are triggers for two-step adsorption, are formed between adsorbates and carboxylate groups at the corners in the pores, inducing wide pores to become narrow pores. Interestingly, such

  10. Determination of Adsorption Capacity and Kinetics of Amidoxime-Based Uranium Adsorbent Braided Material in Unfiltered Seawater Using a Flume Exposure System

    Energy Technology Data Exchange (ETDEWEB)

    Gill, Gary A. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Kuo, Li-Jung [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Strivens, Jonathan E. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Park, Jiyeon [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Bonheyo, George T. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Jeters, Robert T. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Schlafer, Nicholas J. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.; Wood, Jordana R. [Pacific Northwest National Lab. (PNNL), Sequim, WA (United States). Marine Sciences Lab.

    2015-08-31

    PNNL has developed a recirculating flume system for exposing braided adsorbent material to natural seawater under realistic temperature and flow-rate exposure conditions. The flumes are constructed of transparent acrylic material; they allow external light to pass into the flumes and permit photosynthetic growth of naturally present marine organisms (biofouling). Because the system consists of two flumes, replicate experiments can be conducted in which one of the flumes can be manipulated relative to the other. For example, one flume can be darkened to eliminate light exposure by placing a black tarp over the flume such that dark/light experiments can be conducted. Alternatively, two different braided adsorbents can be exposed simultaneously with no potential cross contamination issues. This report describes the first use of the PNNL flume system to study the impact of biofouling on adsorbent capacity. Experiments were conducted with the ORNL AI8 braided adsorbent material in light-exposed and darkened flumes for a 42-day exposure experiment. The major objective of this effort is to develop a system for the exposure of braided adsorbent material to unfiltered seawater, and to demonstrate the system by evaluating the performance of adsorption material when it is exposed to natural marine biofouling as it would be when the technology is used in the marine environment. Exposures of amidoxime-based polymeric braid adsorbents prepared by Oak Ridge Natural Laboratory (ORNL) were exposed to ambient seawater at 20°C in a flume system. Adsorption kinetics and adsorption capacity were assessed using time series determinations of uranium adsorption and one-site ligand saturation modeling. Biofouling in sunlight surface seawater has the potential to significantly add substantial biogenic mass to adsorption material when it is exposed for periods greater than 21 days. The observed biomass increase in the light flume was approximately 80% of the adsorbent mass after 42 days

  11. Influence of Adsorption Geometry in the Heterogeneous Enantioselective Catalytic Hydrogenation of a Prototypical Enone

    OpenAIRE

    Beaumont, SK; Kyriakou, G; Watson, DJ; Vaughan, OPH; Papageorgiou, AC; Lambert, RM

    2010-01-01

    Asymmetric catalysis is of paramount importance in organic synthesis and, in current practice, is achieved by means of homogeneous catalysts. The ability to catalyze such reactions heterogeneously would have a major impact both in the research laboratory and in the production of fine chemicals and pharmaceuticals, yet heterogeneous asymmetric hydrogenation of C═C bonds remains hardly explored. Very recently, we demonstrated how chiral ligands that anchor robustly to the surface of Pd nanopart...

  12. Effects of hydrogen adsorption on the properties of double wall BN and (BN){sub x}C{sub y} nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, A. [Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, 58059-900 João Pessoa, PB (Brazil); Azevedo, S., E-mail: sazevedo@fisica.ufpb.br [Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, 58059-900 João Pessoa, PB (Brazil); Kaschny, J.R. [Instituto Federal da Bahia – Campus Vitoria da Conquista, Avenida Amazonas 3150, 45030-220 Vitória da Conquista, BA (Brazil)

    2016-01-15

    In the present contribution, we apply first-principles calculations, based on the density functional theory, to study the effects of hydrogen adsorption on the structural and electronic properties of boron nitride and hybrid carbon–boron nitride double wall nanotubes. The results demonstrate that the hydrogen decoration induces significant structural deformation and an appreciable reduction in the gap energy. When the number of hydrogen atoms introduced on the outer wall is increased, desorption of hydrogen pairs are observed. The calculations indicate that each adsorbed hydrogen atom induces a structural deformation with an energetic cost of about 68 meV/atom. It is also found that the introduction of hydrogen atoms can be applied as an efficient tool for tuning the electronic properties of such structures. - Graphical abstract: Localized density of states of a hydrogenated double wall boron nitride nanotube. Some hydrogen pairs are desorbed, forming H{sub 2} molecules. - Highlights: • Hydrogenation induces structural deformation and reduction in the gap energy. • Each H atom induces a deformation with an energetic cost of about 68 meV/atom. • In some cases, desorption of H pairs from the outer wall is observed.

  13. The dissociative adsorption of hydrogen: Two-, three-, and four-dimensional quantum simulations

    DEFF Research Database (Denmark)

    Nielsen, Ulrik; Halstead, David; Holloway, Stephen

    1990-01-01

    and diffraction on an equal footing. By including a rotational degree of freedom, it is seen that strong orientational effects occur near to the transition state and result in an anisotropic selectivity in the dissociation. By examining the state-to-state scattering probabilities, it is possible to use......A quantum wave packet calculation for the activated dissociative adsorption of H2 is presented. Restricting the motion of the molecule to lie within a plane normal to the surface we have treated all four molecular degrees of freedom exactly. We compare results obtained using two-, three-, and four......-dimensional simulations on the same potential and show that by restricting the molecular orientation, important dynamical effects are lost. The potential employed in the calculations has been obtained using the effective medium approximation. In the simulations it has been possible to treat dissociation, rotations...

  14. Hydrogen storage by physisorption on porous materials

    Energy Technology Data Exchange (ETDEWEB)

    Panella, B.

    2006-09-13

    A great challenge for commercializing hydrogen powered vehicles is on-board hydrogen storage using economic and secure systems. A possible solution is hydrogen storage in light-weight solid materials. Here three principle storage mechanisms can be distinguished: i) absorption of hydrogen in metals ii) formation of compounds with ionic character, like complex hydrides and iii) physisorption (or physical adsorption) of hydrogen molecules on porous materials. Physical adsorption exhibits several advantages over chemical hydrogen storage as for example the complete reversibility and the fast kinetics. Two classes of porous materials were investigated for physical hydrogen storage, i.e. different carbon nanostructures and crystalline metal-organic frameworks possessing extremely high specific surface area. Hydrogen adsorption isotherms were measured using a Sieverts' apparatus both at room temperature and at 77 K at pressures up to the saturation regime. Additionally, the adsorption sites of hydrogen in these porous materials were identified using thermal desorption spectroscopy extended to very low temperatures (down to 20 K). Furthermore, the adsorbed hydrogen phase was studied in various materials using Raman spectroscopy at different pressures and temperatures. The results show that the maximum hydrogen storage capacity of porous materials correlates linearly with the specific surface area and is independent of structure and composition. In addition the pore structure of the adsorbent plays an important role for hydrogen storage since the adsorption sites for H2 could be assigned to pores possessing different dimensions. Accordingly it was shown that small pores are necessary to reach high storage capacities already at low pressures. This new understanding may help to tailor and optimize new porous materials for hydrogen storage. (orig.)

  15. Direct observation of solid-phase adsorbate concentration profile in powdered activated carbon particle to elucidate mechanism of high adsorption capacity on super-powdered activated carbon.

    Science.gov (United States)

    Ando, Naoya; Matsui, Yoshihiko; Matsushita, Taku; Ohno, Koichi

    2011-01-01

    Decreasing the particle size of powdered activated carbon (PAC) by pulverization increases its adsorption capacities for natural organic matter (NOM) and polystyrene sulfonate (PSS, which is used as a model adsorbate). A shell adsorption mechanism in which NOM and PSS molecules do not completely penetrate the adsorbent particle and instead preferentially adsorb near the outer surface of the particle has been proposed as an explanation for this adsorption capacity increase. In this report, we present direct evidence to support the shell adsorption mechanism. PAC particles containing adsorbed PSS were sectioned with a focused ion beam, and the solid-phase PSS concentration profiles of the particle cross-sections were directly observed by means of field emission-scanning electron microscopy/energy-dispersive X-ray spectrometry (FE-SEM/EDXS). X-ray emission from sulfur, an index of PSS concentration, was higher in the shell region than in the inner region of the particles. The X-ray emission profile observed by EDXS did not agree completely with the solid-phase PSS concentration profile predicted by shell adsorption model analysis of the PSS isotherm data, but the observed and predicted profiles were not inconsistent when the analytical errors were considered. These EDXS results provide the first direct evidence that PSS is adsorbed mainly in the vicinity of the external surface of the PAC particles, and thus the results support the proposition that the increase in NOM and PSS adsorption capacity with decreasing particle size is due to the increase in external surface area on which the molecules can be adsorbed. Copyright © 2010 Elsevier Ltd. All rights reserved.

  16. Competitive Adsorption-Assisted Formation of One-Dimensional Cobalt Nanochains with High CO Hydrogenation Activity

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Xin [State; Ren, Zhibo [State; Institute; Zhu, Xiaolin [State; Zhang, Qinwei [State; Mei, Donghai [Institute; Chen, Biaohua [State

    2017-10-31

    In the present work, cobalt nanochains have been successfully synthesized by a novel co assisted self-assembling formation strategy. A dramatic morphology transformation from cobalt nanoparticles to nanochains are observed when co molecules were introduced into the synthetic system. DFT calculations further confirm that competitive co-adsorbed co and oleylamine over the cobalt nanoparticles facilitates the formation of cobalt nanochains, which show higher co hydrogenation performance. The present work provides a new strategic and promising method for controllable synthesis of catalyst nanomaterials with the preferred surface structure and morphology.

  17. Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite.

    Science.gov (United States)

    Petucci, Justin; LeBlond, Carl; Karimi, Majid; Vidali, Gianfranco

    2013-07-28

    The diffusion of molecular hydrogen (H2) on a layer of graphene and in the interlayer space between the layers of graphite is studied using molecular dynamics computer simulations. The interatomic interactions were modeled by an Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential. Molecular statics calculations of H2 on graphene indicate binding energies ranging from 41 meV to 54 meV and migration barriers ranging from 3 meV to 12 meV. The potential energy surface of an H2 molecule on graphene, with the full relaxations of molecular hydrogen and carbon atoms is calculated. Barriers for the formation of H2 through the Langmuir-Hinshelwood mechanism are calculated. Molecular dynamics calculations of mean square displacements and average surface lifetimes of H2 on graphene at various temperatures indicate a diffusion barrier of 9.8 meV and a desorption barrier of 28.7 meV. Similar calculations for the diffusion of H2 in the interlayer space between the graphite sheets indicate high and low temperature regimes for the diffusion with barriers of 51.2 meV and 11.5 meV. Our results are compared with those of first principles.

  18. Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn by Density Functional Theory

    Directory of Open Access Journals (Sweden)

    Yoshiyuki Kawazoe

    2009-04-01

    Full Text Available Li adsorption on isoreticular MOFs with metal Fe, Cu, Co, Ni and Zn was studied using density function theory. Li functionalization shows a considerable structural change associated with a volume change in isoreticular MOF-5 except for the Zn metal center. Hydrogen binding energies on Li functionalized MOFs are seen to be in the range of 0.2 eV, which is the desired value for an ideal reversible storage system. This study has clearly shown that Li doping is possible only in Zn-based MOF-5, which would be better candidate to reversibly store hydrogen.

  19. Robust adsorption of Direct Navy Blue-106 from textile industrial effluents by bio-hydrogen fermented waste derived activated carbon: Equilibrium and kinetic studies

    Directory of Open Access Journals (Sweden)

    S. Kanchi

    2017-05-01

    Full Text Available The developed bio-hydrogen fermented waste activated carbon (BHFW-AC has proven to be a cost effective, highly efficient and eco-friendly adsorbent, an alternative (low cost source of AC for the removal of Direct Navy Blue-106 (DNB-106. This study investigated the feasibility of BHFW at low temperature (100 °C using chemical carbonization treatment with H3PO4 for 24 h. The parameters pH, temperature, initial dye concentration and contact time have been optimized by batch experiments to increase the adsorption efficiency of the BHFW-AC. Interestingly, the batch adsorption equilibrium data followed the Langmuir, Freundlich, Temkin and Dubinin–Radushkevich models with the Langmuir isotherm providing the best fit to the equilibrium data. On the other hand, the kinetic data followed closely the pseudo-second-order rate kinetic model. Besides, the thermodynamic study showed that the adsorption was a spontaneous endothermic process.

  20. Fourier transform infra-red (FTIR) spectroscopy investigation, dose effect, kinetics and adsorption capacity of phosphate from aqueous solution onto laterite and sandstone.

    Science.gov (United States)

    Coulibaly, Lassina Sandotin; Akpo, Sylvain Kouakou; Yvon, Jacques; Coulibaly, Lacina

    2016-12-01

    Environmental pollution by phosphate in developing countries is growing with extensive and diffuse pollution. Solving these problem with intensive technologies is very expensive. Using natural sorbent such as laterite and sandstone could be a solution. The main objective of the study is to evaluate the P-removal efficiency of these materials under various solution properties. Laterite and sandstone used mainly contain very high levels of finely grained iron and aluminum oxy-hydroxides and diverse dioctahedral clays. Phosphate adsorption tests were carried out using crushed laterite and sandstone. Optimal doses and pH effects on phosphate adsorption were studied with a potassium hydrogeno-phosphate solution of 5 mg/L at 30 °C. The main results were that the optimal dosage is 15 and 20 mg/L respectively for laterite and sandstone. The phosphate adsorptions efficiency of laterite and sandstone are pH-dependent, they increase when the pH grows up to the Point of Zero Charge (PZC) and slowly decrease beyond. The adsorption capacities of the materials also increase proportionally with the initial phosphate concentration. The pseudo-second-order successfully described the kinetics of the phosphate adsorption on the two adsorbents. With this model, the adsorption capacity values are obtained, which give an idea of the maximum phosphate uptake that the laterite and sandstone could achieve. The changes on the FTIR spectra of raw materials and phosphate adsorbed material confirm the mechanism of chemisorptions. Considering the above, laterite and sandstone could be used as efficient and cheap adsorbent for the removal of phosphate in aqueous solution. Copyright © 2016 Elsevier Ltd. All rights reserved.

  1. Superb adsorption capacity of hierarchical calcined Ni/Mg/Al layered double hydroxides for Congo red and Cr(VI) ions

    Energy Technology Data Exchange (ETDEWEB)

    Lei, Chunsheng [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); College of Environmental & Safety Engineering, Changzhou University, Changzhou 213164 (China); Zhu, Xiaofeng [College of Environmental & Safety Engineering, Changzhou University, Changzhou 213164 (China); Zhu, Bicheng; Jiang, Chuanjia; Le, Yao [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Yu, Jiaguo, E-mail: jiaguoyu@yahoo.com [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Department of Physics, Faculty of Science, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2017-01-05

    Highlights: • Ni/Mg/Al layered double hydroxides (NMA-LDHs) synthesized. • NMA-LDHs with hierarchically hollow microsphere structure. • Calcined NMA-LDHs have large adsorption capacities for CR and Cr(VI) ions. - Abstract: The preparation of hierarchical porous materials as catalysts and sorbents has attracted much attention in the field of environmental pollution control. Herein, Ni/Mg/Al layered double hydroxides (NMA-LDHs) hierarchical flower-like hollow microspheres were synthesized by a hydrothermal method. After the NMA-LDHs was calcined at 600 °C, NMA-LDHs transformed into Ni/Mg/Al layered double oxides (NMA-LDOs), which maintained the hierarchical flower-like hollow structure. The crystal phase, morphology, and microstructure of the as-prepared samples were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, energy-dispersive X-ray spectroscopy elemental mapping, Fourier transform infrared spectroscopy, and nitrogen adsorption−desorption methods. Both the calcined and non-calcined NMA-LDHs were examined for their performance to remove Congo red (CR) and hexavalent chromium (Cr(VI)) ions in aqueous solution. The maximum monolayer adsorption capacities of CR and Cr(VI) ions over the NMA-LDOs sample were 1250 and 103.4 mg/g at 30 °C, respectively. Thermodynamic studies indicated that the adsorption process was endothermic in nature. In addition, the addition of coexisting anions negatively influenced the adsorption capacity of Cr(VI) ions, in the following order: CO{sub 3}{sup 2−} > SO{sub 4}{sup 2−} > H{sub 2}PO{sub 4}{sup −} > Cl{sup −}. This work will provide new insight into the design and fabrication of advanced adsorption materials for water pollutant removal.

  2. Adsorption and desorption of hydrogen at nonpolar GaN (1 1 ¯ 00 ) surfaces: Kinetics and impact on surface vibrational and electronic properties

    Science.gov (United States)

    Lymperakis, L.; Neugebauer, J.; Himmerlich, M.; Krischok, S.; Rink, M.; Kröger, J.; Polyakov, V. M.

    2017-05-01

    The adsorption of hydrogen at nonpolar GaN (1 1 ¯00 ) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For the surface mediated dissociation of H2 and the subsequent adsorption of H, an energy barrier of 0.55 eV has to be overcome. The calculated kinetic surface phase diagram indicates that the reaction is kinetically hindered at low pressures and low temperatures. At higher temperatures ab initio thermodynamics show, that the H-free surface is energetically favored. To validate these theoretical predictions experiments at room temperature and under ultrahigh vacuum conditions were performed. They reveal that molecular hydrogen does not dissociatively adsorb at the GaN (1 1 ¯00 ) surface. Only activated atomic hydrogen atoms attach to the surface. At temperatures above 820 K, the attached hydrogen gets desorbed. The adsorbed hydrogen atoms saturate the dangling bonds of the gallium and nitrogen surface atoms and result in an inversion of the Ga-N surface dimer buckling. The signatures of the Ga-H and N-H vibrational modes on the H-covered surface have experimentally been identified and are in good agreement with the DFT calculations of the surface phonon modes. Both theory and experiment show that H adsorption results in a removal of occupied and unoccupied intragap electron states of the clean GaN (1 1 ¯00 ) surface and a reduction of the surface upward band bending by 0.4 eV. The latter mechanism largely reduces surface electron depletion.

  3. Influence of alumina phases on the molybdenum adsorption capacity and chemical stability for {sup 99}Mo/{sup 99m}Tc generators columns

    Energy Technology Data Exchange (ETDEWEB)

    Guedes-Silva, Cecilia C.; Ferreira, Thiago dos Santos; Paula, Carolina M. de; Otubo, Larissa, E-mail: cecilia.guedes@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Carvalho, Flavio M.S. [Universidade de Sao Paulo (IGC/USP), SP (Brazil). Instituto de Geociencias

    2016-07-15

    Technetium-{sup 99m} is the clinically most used radionuclide worldwide. Although many techniques can be applied to separate {sup 99}Mo and {sup 99m}Tc, the most commonly used method is the column chromatography with alumina as stationary phase. However, the alumina nowadays used has limited adsorption capacity of molybdate ions which implies the need to develop or improve materials to produce high specific activity generators. In this paper, alumina was obtained by a solid state method and heat treatments at different conditions. The powders had a microstructure with porous particles of γ, δ, θ and α-Al{sub 2}O{sub 3} phases as well as specific surface area between 36 and 312 m{sup 2} g{sup -1}. Most interesting results were reached by powders calcined at 900 deg C for 5 hours which had high chemical stability and a molybdenum adsorption capacity of 92.45 mg Mo per g alumina. (author)

  4. The relationship between discharge capacity of LaNi{sub 5} type hydrogen storage alloys and formation enthalpy

    Energy Technology Data Exchange (ETDEWEB)

    Ma Xiaobo; Wei Xuedong; Dong Hui [State Key Laboratory of Mechanical Behavior of Materials, School of Material Science and Engineering, Xi' an Jiaotong University, Xi' an 710049 (China); Liu Yongning, E-mail: ynliu@mail.xjtu.edu.c [State Key Laboratory of Mechanical Behavior of Materials, School of Material Science and Engineering, Xi' an Jiaotong University, Xi' an 710049 (China)

    2010-02-04

    The formation enthalpy of LaNi{sub 5} type hydrogen storage alloys has been calculated using a semi-empirical formula that takes into account the electronegativities, the atomic size, and the electron concentration of each constituent element in the alloys. Through our calculations, it was found that the formation enthalpy of the alloys is directly related to the discharge capacities of the alloys. When the absolute value of formation enthalpy decreases, the discharge capacity increases. The result provides a valuable reference for alloy design.

  5. High-Resolution Electron Energy Loss Studies of Oxygen, Hydrogen, Nitrogen, Nitric Oxide, and Nitrous Oxide Adsorption on Germanium Surfaces.

    Science.gov (United States)

    Entringer, Anthony G.

    The first high resolution electron energy loss spectroscopy (HREELS) studies of the oxidation and nitridation of germanium surfaces are reported. Both single crystal Ge(111) and disordered surfaces were studied. Surfaces were exposed to H, O_2, NO, N _2O, and N, after cleaning in ultra-high vacuum. The Ge surfaces were found to be non-reactive to molecular hydrogen (H_2) at room temperature. Exposure to atomic hydrogen (H) resulted hydrogen adsorption as demonstrated by the presence of Ge-H vibrational modes. The HREEL spectrum of the native oxide of Ge characteristic of nu -GeO_2 was obtained by heating the oxide to 200^circC. Three peaks were observed at 33, 62, and 106 meV for molecular oxygen (O_2) adsorbed on clean Ge(111) at room temperature. These peaks are indicative of dissociative bonding and a dominant Ge-O-Ge bridge structure. Subsequent hydrogen exposure resulted in a shift of the Ge-H stretch from its isolated value of 247 meV to 267 meV, indicative of a dominant +3 oxidation state. A high density of dangling bonds and defects and deeper oxygen penetration at the amorphous Ge surface result in a dilute bridge structure with a predominant +1 oxidation state for similar exposures. Molecules of N_2O decompose at the surfaces to desorbed N_2 molecules and chemisorbed oxygen atoms. In contrast, both oxygen and nitrogen are detected at the surfaces following exposure to NO molecules. Both NO and N_2O appear to dissociate and bond at the top surface layer. Molecular nitrogen (N_2) does not react with the Ge surfaces, however, a precursor Ge nitride is observed at room temperature following exposure to nitrogen atoms and ions. Removal of oxygen by heating of the NO-exposed surface to 550^circC enabled the identification of the Ge-N vibrational modes. These modes show a structure similar to that of germanium nitride. This spectrum is also identical to that of the N-exposed surface heated to 550^circC. Surface phonon modes of the narrow-gap semiconducting

  6. Superb adsorption capacity of hierarchical calcined Ni/Mg/Al layered double hydroxides for Congo red and Cr(VI) ions.

    Science.gov (United States)

    Lei, Chunsheng; Zhu, Xiaofeng; Zhu, Bicheng; Jiang, Chuanjia; Le, Yao; Yu, Jiaguo

    2017-01-05

    The preparation of hierarchical porous materials as catalysts and sorbents has attracted much attention in the field of environmental pollution control. Herein, Ni/Mg/Al layered double hydroxides (NMA-LDHs) hierarchical flower-like hollow microspheres were synthesized by a hydrothermal method. After the NMA-LDHs was calcined at 600°C, NMA-LDHs transformed into Ni/Mg/Al layered double oxides (NMA-LDOs), which maintained the hierarchical flower-like hollow structure. The crystal phase, morphology, and microstructure of the as-prepared samples were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, energy-dispersive X-ray spectroscopy elemental mapping, Fourier transform infrared spectroscopy, and nitrogen adsorption-desorption methods. Both the calcined and non-calcined NMA-LDHs were examined for their performance to remove Congo red (CR) and hexavalent chromium (Cr(VI)) ions in aqueous solution. The maximum monolayer adsorption capacities of CR and Cr(VI) ions over the NMA-LDOs sample were 1250 and 103.4mg/g at 30°C, respectively. Thermodynamic studies indicated that the adsorption process was endothermic in nature. In addition, the addition of coexisting anions negatively influenced the adsorption capacity of Cr(VI) ions, in the following order: CO3(2-)>SO4(2-)>H2PO4(-)>Cl(-). This work will provide new insight into the design and fabrication of advanced adsorption materials for water pollutant removal. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Insights into the adsorption capacity and breakthrough properties of a synthetic zeolite against a mixture of various sulfur species at low ppb levels.

    Science.gov (United States)

    Vellingiri, Kowsalya; Kim, Ki-Hyun; Kwon, Eilhann E; Deep, Akash; Jo, Sang-Hee; Szulejko, Jan E

    2016-01-15

    The sorptive removal properties of a synthetic A4 zeolite were evaluated against sulfur dioxide (SO2) and four reference reduced sulfur compounds (RSC: hydrogen sulfide (H2S), methanethiol (CH3SH), dimethyl sulfide (DMS, (CH3)2S), and dimethyl disulfide (DMDS, CH3SSCH3). To this end, a sorbent bed of untreated (as-received) A4 zeolite was loaded with gaseous standards at four concentration levels (10-100 part-per-billion (ppb (v/v)) at four different volumes (0.1, 0.2, 0.5, and 1 L increments) in both increasing (IO: 0.1-1.0 L) and decreasing volume order (DO: 1.0 to 0.1 L). Morphological properties were characterized by PXRD, FTIR, and BET analysis. The removal efficiency of SO2 decreased from 100% for all concentrations at 0.1 L (initial sample volume) to ∼82% (100 ppb) or ∼96% (10 ppb) at 3.6 L. In contrast, removal efficiency of RSC was near 100% at small loading volumes but then fell sharply, irrespective of concentration (10-100 ppb) (e.g., 32% (DMS) to 52% (H2S) at 100 ppb). The adsorption capacity of zeolite, if expressed in terms of solid-gas partition coefficient (e.g., similar to the Henry's law constant (mmol kg(-1) Pa(-1))), showed moderate variabilities with the standard concentration levels and S compound types such as the minimum of 2.03 for CH3SH (at 20 ppb) to the maximum of 13.9 for SO2 (at 10 ppb). It clearly demonstrated a notable distinction in the removal efficiency of A4 zeolite among the different S species in a mixture with enhanced removal efficiency of SO2 compared to the RSCs. Copyright © 2015 Elsevier Ltd. All rights reserved.

  8. Protein Adsorption in Three Dimensions

    Science.gov (United States)

    Vogler, Erwin A.

    2011-01-01

    initially-adsorbed protein. Interphase protein concentration CI increases as VI decreases, resulting in slow reduction in interfacial energetics. Steady-state is governed by a net partition coefficient P=(/CBCI). In the process of occupying space within the interphase, adsorbing protein molecules must displace an equivalent volume of interphase water. Interphase water is itself associated with surface-bound water through a network of transient hydrogen bonds. Displacement of interphase water thus requires an amount of energy that depends on the adsorbent surface chemistry/energy. This “adsorption-dehydration” step is the significant free-energy cost of adsorption that controls the maximum amount of protein that can be adsorbed at steady state to a unit adsorbent-surface area (the adsorbent capacity). As adsorbent hydrophilicity increases, protein adsorption monotonically decreases because the energetic cost of surface dehydration increases, ultimately leading to no protein adsorption near an adsorbent water wettability (surface energy) characterized by a water contact angle θ → 65°. Consequently, protein does not adsorb (accumulate at interphase concentrations greater than bulk solution) to more hydrophilic adsorbents exhibiting θ adsorption to all surfaces predicting that the overall free energy of protein adsorption ΔGadso is a relatively small multiple of thermal energy for any surface chemistry (except perhaps for bioengineered surfaces bearing specific ligands for adsorbing protein) because a surface chemistry that interacts chemically with proteins must also interact with water through hydrogen bonding. In this way, water moderates protein adsorption to any surface by competing with adsorbing protein molecules. This Leading Opinion ends by proposing several changes to the protein-adsorption paradigm that might advance answers to the three core questions that frame the “protein-adsorption problem” that is so fundamental to biomaterials surface science

  9. Improvement of pesticide adsorption capacity of cellulose fibre by high-energy irradiation-initiated grafting of glycidyl methacrylate

    Science.gov (United States)

    Takács, Erzsébet; Wojnárovits, László; Koczog Horváth, Éva; Fekete, Tamás; Borsa, Judit

    2012-09-01

    Cellulose as a renewable raw material was used for preparation of adsorbent of organic impurities in wastewater treatment. Hydrophobic surface of cellulose substrate was developed by grafting glycidyl methacrylate in simultaneous grafting using gamma irradiation initiation. Water uptake of cellulose significantly decreased while adsorption of phenol and a pesticide molecule (2,4-dichlorophenoxyacetic acid: 2,4-D) increased upon grafting. Adsorption equilibrium data fitted the Freundlich isotherm for both solutes.

  10. Adsorption kinetics, capacity and mechanism of arsenate and phosphate on a bifunctional TiO2-Fe2O3 bi-composite.

    Science.gov (United States)

    D'Arcy, Mitch; Weiss, Dominik; Bluck, Michael; Vilar, Ramon

    2011-12-01

    Mixed oxide TiO(2)-Fe(2)O(3) bi-composites have been recognised as efficient and economical sorbents with great promise for arsenic removal from groundwater. In this study, we use a fast, simple and inexpensive synthesis method for this type of bi-composite and assess its adsorption performance. The kinetics of arsenate and phosphate adsorption onto the bi-composite are determined, demonstrating rapid and stable uptake of both oxy-anions over several days and with improved performance compared to the widely used TiO(2) sorbent. A modified pseudo-second order rate equation is introduced, which allows the adsorption kinetics to be modelled as two simultaneous, parallel reaction pathways with separate kinetic parameters. This equation reproduces the experimental observations accurately across a wide range of timescales from minutes to days. Our experimental data agrees with previous interpretations of the adsorption mechanism including the formation of mono-dentate and bi-dentate inner-sphere surface complexes. The arsenate and phosphate uptake capacities of the bi-composite are reported. Equilibrium studies were conducted between pH 5 and 9 and interpreted within the Langmuir, Freundlich and Dubinin-Radushkevich isotherm models. Copyright © 2011 Elsevier Inc. All rights reserved.

  11. Improving the capacity of lithium-sulfur batteries by tailoring the polysulfide adsorption efficiency of hierarchical oxygen/nitrogen-functionalized carbon host materials.

    Science.gov (United States)

    Schneider, Artur; Janek, Jürgen; Brezesinski, Torsten

    2017-03-22

    The use of monolithic carbons with structural hierarchy and varying amounts of nitrogen and oxygen functionalities as sulfur host materials in high-loading lithium-sulfur cells is reported. The primary focus is on the strength of the polysulfide/carbon interaction with the goal of assessing the effect of (surface) dopant concentration on cathode performance. The adsorption capacity - which is a measure of the interaction strength between the intermediate lithium polysulfide species and the carbon - was found to scale almost linearly with the nitrogen level. Likewise, the discharge capacity of lithium-sulfur cells increased linearly. This positive correlation can be explained by the favorable effect of nitrogen on both the chemical and electronic properties of the carbon host. The incorporation of additional oxygen-containing surface groups into highly nitrogen-functionalized carbon helped to further enhance the polysulfide adsorption efficiency, and therefore the reversible cell capacity. Overall, the areal capacity could be increased by almost 70% to around 3 mA h cm-2. We believe that the design parameters described here provide a blueprint for future carbon-based nanocomposites for high-performance lithium-sulfur cells.

  12. Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage.

    Science.gov (United States)

    Zhao, He; Ren, Fu-de; Wang, Yan-Hong

    2017-04-01

    Fifteen configurations and adsorption energies of the adsorption sites of BH3∙∙∙HCN on Co(100) and Co(110) surfaces were investigated using the density functional theory. The results show that after BH3∙∙∙HCN is adsorbed, although there is no general behavior for the H∙∙∙H distances, the adsorption energies of BH3∙∙∙HCN are always far stronger than those of H2 on Co surfaces, suggesting that the dihydrogen-bonded complex, one kind of prospective material for reversible hydrogen storage, can be tightly adsorbed on the surfaces of metals. Thus, the attempts to store the significant amounts of H2 can be successful by the way that the dihydrogen-bonded complexes are adsorbed on the surfaces of metals. The stability and binding mechanism was analyzed by the Mulliken charge population and reduced density gradients (RDGs) methods. Graphical Abstract BH3···HCN adsorption on Co surface.

  13. A Liquid Hydrogen Cooler with a Cooling Capacity of 20 Watts Project

    Data.gov (United States)

    National Aeronautics and Space Administration — For the future spaceport and long-term storage of liquid hydrogen NASA requires cryocoolers that can provide cooling power in the range of 20 watts at 20 K. The...

  14. Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

    National Research Council Canada - National Science Library

    Yuhong Chen; Jing Wang; Lihua Yuan; Meiling Zhang; Cairong Zhang

    2017-01-01

    The generalized gradient approximation (GGA) function based on density functional theory is adopted to investigate the optimized geometrical structure, electron structure and hydrogen storage performance of Sc modified porous graphene (PG...

  15. Hydrogen storage in nanostructured materials

    Energy Technology Data Exchange (ETDEWEB)

    Assfour, Bassem

    2011-02-28

    Hydrogen is an appealing energy carrier for clean energy use. However, storage of hydrogen is still the main bottleneck for the realization of an energy economy based on hydrogen. Many materials with outstanding properties have been synthesized with the aim to store enough amount of hydrogen under ambient conditions. Such efforts need guidance from material science, which includes predictive theoretical tools. Carbon nanotubes were considered as promising candidates for hydrogen storage applications, but later on it was found to be unable to store enough amounts of hydrogen under ambient conditions. New arrangements of carbon nanotubes were constructed and hydrogen sorption properties were investigated using state-of-the-art simulation methods. The simulations indicate outstanding total hydrogen uptake (up to 19.0 wt.% at 77 K and 5.52wt.% at 300 K), which makes these materials excellent candidates for storage applications. This reopens the carbon route to superior materials for a hydrogen-based economy. Zeolite imidazolate frameworks are subclass of MOFs with an exceptional chemical and thermal stability. The hydrogen adsorption in ZIFs was investigated as a function of network geometry and organic linker exchange. Ab initio calculations performed at the MP2 level to obtain correct interaction energies between hydrogen molecules and the ZIF framework. Subsequently, GCMC simulations are carried out to obtain the hydrogen uptake of ZIFs at different thermodynamic conditions. The best of these materials (ZIF-8) is found to be able to store up to 5 wt.% at 77 K and high pressure. We expected possible improvement of hydrogen capacity of ZIFs by substituting the metal atom (Zn{sup 2+}) in the structure by lighter elements such as B or Li. Therefore, we investigated the energy landscape of LiB(IM)4 polymorphs in detail and analyzed their hydrogen storage capacities. The structure with the fau topology was shown to be one of the best materials for hydrogen storage. Its

  16. Ultrasond-assisted synthesis of Fe3O4/SiO2 core/shell with enhanced adsorption capacity for diazinon removal

    Science.gov (United States)

    Farmany, Abbas; Mortazavi, Seyede Shima; Mahdavi, Hossein

    2016-10-01

    Fe3O4/SiO2 core/shell nanocrystals were synthesized by ultrasond-assisted procedure. The core/shell nanocrystals were characterized using XRD, FT-IR spectroscopy, SEM and BET. The BET analysis confirmed that iron oxide nanocrystal with the surface area of 208.0 m2/g can be used as an excellent adsorbent for organic and inorganic pollutants. The core/shell nanocrystal was used as an adsorbent for removal of insecticide O,O-diethyl-O[2-isopropyl-6-methylpyridimidinyl] phosphorothioate (diazinon). In continue the influence of different parameters such as pH, adsorbent dosage and shaking time on the adsorption capacity were studied. The experimental data were fitted well with the pseudo-second-order kinetic model (R2=0.9706). The adsorption isotherm was described well by Langmuir isotherm.

  17. Understanding the kinetics of adsorption in narrow channel metal organic frameworks

    Science.gov (United States)

    Zhou, Wei; Simmons, Jason; Yildirim, Taner

    2010-03-01

    Advancements in the controlled synthesis of metal organic frameworks (MOFs) have lead to impressive increases in hydrogen storage capacities and enhanced binding energies that may offer higher temperature operation. Given that the optimum pore size for hydrogen adsorption is on the order of 7 Angstroms, diffusion of hydrogen into these materials can play an important role in their ultimate implementation. In this presentation we use a combination of experimental and computational techniques, including gas sorption and neutron scattering measurements and detailed first-principles calculations, to better understand the kinetic limitations to adsorption in narrow channel MOF. In particular we show that the adsorption is diffusion limited with a significant activation barrier of ˜70 meV, and that this barrier is phonon-mediated. This work demonstrates the importance of considering kinetic effects in addition to pore volume and heats of adsorption when optimizing MOF materials for hydrogen storage.

  18. Adsorption of ammonia at GaN(0001 surface in the mixed ammonia/hydrogen ambient - a summary of ab initio data

    Directory of Open Access Journals (Sweden)

    Paweł Kempisty

    2014-11-01

    Full Text Available Adsorption of ammonia at NH3/NH2/H-covered GaN(0001 surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH3/NH2/H-covered GaN(0001 surface was divided into zones of differently pinned Fermi level: at the Ga broken bond state for dominantly bare surface (region I, at the valence band maximum (VBM for NH2 and H-covered surface (region II, and at the conduction band minimum (CBM for NH3-covered surface (region III. The electron counting rule (ECR extension was formulated for the case of adsorbed molecules. The extensive ab intio calculations show the validity of the ECR in case of all mixed H-NH2-NH3 coverages for the determination of the borders between the three regions. The adsorption was analyzed using the recently identified dependence of the adsorption energy on the charge transfer at the surface. For region I ammonia adsorbs dissociatively, disintegrating into a H adatom and a HN2 radical for a large fraction of vacant sites, while for region II adsorption of ammonia is molecular. The dissociative adsorption energy strongly depends on the Fermi level at the surface (pinned and in the bulk (unpinned while the molecular adsorption energy is determined by bonding to surface only, in accordance to the recently published theory. Adsorption of Ammonia in region III (Fermi level pinned at CBM leads to an unstable configuration both molecular and dissociative, which is explained by the fact that broken Ga-bonds are doubly occupied by electrons. The adsorbing ammonia brings 8 electrons to the surface, necessitating the transfer of these two electrons from the Ga broken bond state to the Fermi level. This is an energetically costly process. Adsorption of ammonia at H-covered site leads to the creation of a NH2 radical at the surface and escape of H2 molecule. The process energy is close to 0.12 eV, thus not large, but the direct inverse process is not possible due to the escape of the hydrogen

  19. High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery.

    Science.gov (United States)

    Yang, Jun; Sudik, Andrea; Wolverton, Christopher; Siegel, Donald J

    2010-02-01

    Widespread adoption of hydrogen as a vehicular fuel depends critically upon the ability to store hydrogen on-board at high volumetric and gravimetric densities, as well as on the ability to extract/insert it at sufficiently rapid rates. As current storage methods based on physical means--high-pressure gas or (cryogenic) liquefaction--are unlikely to satisfy targets for performance and cost, a global research effort focusing on the development of chemical means for storing hydrogen in condensed phases has recently emerged. At present, no known material exhibits a combination of properties that would enable high-volume automotive applications. Thus new materials with improved performance, or new approaches to the synthesis and/or processing of existing materials, are highly desirable. In this critical review we provide a practical introduction to the field of hydrogen storage materials research, with an emphasis on (i) the properties necessary for a viable storage material, (ii) the computational and experimental techniques commonly employed in determining these attributes, and (iii) the classes of materials being pursued as candidate storage compounds. Starting from the general requirements of a fuel cell vehicle, we summarize how these requirements translate into desired characteristics for the hydrogen storage material. Key amongst these are: (a) high gravimetric and volumetric hydrogen density, (b) thermodynamics that allow for reversible hydrogen uptake/release under near-ambient conditions, and (c) fast reaction kinetics. To further illustrate these attributes, the four major classes of candidate storage materials--conventional metal hydrides, chemical hydrides, complex hydrides, and sorbent systems--are introduced and their respective performance and prospects for improvement in each of these areas is discussed. Finally, we review the most valuable experimental and computational techniques for determining these attributes, highlighting how an approach that

  20. Methane and carbon dioxide adsorption capacity of bituminous coals from the Ostrava-Karvina Coal District, Upper Silesian Basin, Czech Republic

    Science.gov (United States)

    Weniger, P.; Busch, A.; Krooss, B. M.; Francu, J.; Francu, E.

    2009-04-01

    In the context of a joint Czech-German project, experimental and analytical methods are being applied to improve the understanding of compositional variation of coal-related gas in the SW part of the Upper Silesian Basin (Czech Republic). According to present understanding, the gas composition is controlled by generation (thermal vs. microbial), migration and adsorption/desorption processes. In particular the effects of the sorption processes on the chemical and isotopic composition of coal gases are only poorly explored. During the first stage of this project, the gas adsorption capacity has been determined for coal samples representing the paralic Ostrava Formation (Namurian A) and the limnic Karviná Formation (Namurian B-C). For this purpose, high pressure adsorption isotherms have been measured for methane and carbon dioxide on medium and low volatile bituminous coal (VRr 1.2-1.8%) from the production face of two collieries in the study area. Adsorption isotherms have been measured for pressures up to 25 MPa for CO2 and up to 17 MPa for methane at 20˚ C and 45˚ C. Isotherms were measured on dry, moisture-equilibrated and "as received" samples (moisture content: 0.5-1.7%, mineral-matter-free) using a manometric method. Sorption capacities for CH4 at 45˚ C ranged from 18 to 27 Std. cm3/g (0.7 to 1.1 mmol/g) coal, dry ash-free (daf), showing an increase of sorption capacity with increasing coal rank. For CO2, sorption capacities were generally higher than for methane, ranging from 35-40 Std. cm3/g (1.4-1.7 mmol/g) coal (daf). Equilibrium moisture contents, determined by a modified ASTM method, were significantly higher than the "as received" moisture. Sorption capacities measured on moisture-equilibrated samples were generally lower than those measured on dry or "as received" samples. Methane excess sorption isotherms show a type I Langmuir form and could be approximated using the Langmuir function. Excess sorption isotherms for CO2 show a decrease in

  1. Effect of pH on enhancement of hydrogen storage capacity in carbon nanotubes on a copper substrate

    Science.gov (United States)

    Varshoy, Sh.; Khoshnevisan, B.; Mohammadi, M.; Behpour, M.

    2017-12-01

    Electrochemical storage of hydrogen in Cu-CNTs (copper and carbon nanotubes) electrodes was studied by Chronopotentiometry technique. In this project effective absorption factors in atomic hydrogenation by CNTs such as charge/discharge (C&D) cyclic number, current and also different pHs were studied. Acidic method was used for purifying and functionalizing the CNTs, and the outputs were characterized using XRD spectroscopy. The CNTs were deposited on copper foam with nano metric porosity by electrophoretic method (EPD). By comparing the results of different experiments in different charge and discharge cycles, it was observed that multi-wall carbon nanotubes in the current of 3 mA with pH=5.4 have a maximum discharge capacity ‎about 10,000 mA h/g.

  2. The Effect of Oxidation on the Surface Chemistry of Sulfur-Containing Carbons and their Arsine Adsorption Capacity

    Science.gov (United States)

    2010-01-01

    metallic copper and Cr(VI) to Cr(III) [4]. Another impregnant shown to remove arsine on carbon was copper (II) chromite , which is converted to Cu3As2...arsine from either air or syngas adsorption is the most common. The addition of copper species is described as effective in promoting arsine adsorption...1] on either alumina or acti- vated carbons supports [1–3]. It was found that copper oxide, CuO, distributed on a support surface leads to the

  3. Physical origin of hydrogen-adsorption-induced metallization of the SiC surface: n-type doping via formation of hydrogen bridge bond.

    Science.gov (United States)

    Chang, Hao; Wu, Jian; Gu, Bing-Lin; Liu, Feng; Duan, Wenhui

    2005-11-04

    We perform first-principles calculations to explore the physical origin of hydrogen-induced semiconductor surface metallization observed in beta-SiC(001)-3 x 2 surface. We show that the surface metallization arises from a novel mechanism of n-type doping of surface band via formation of hydrogen bridge bonds (i.e., Si-H-Si complex). The hydrogen strengthens the weak Si-Si dimers in the subsurface by forming hydrogen bridge bonds, and donates electron to the surface conduction band.

  4. Adsorption of Pb(II) on mesoporous activated carbons fabricated from water hyacinth using H{sub 3}PO{sub 4} activation: Adsorption capacity, kinetic and isotherm studies

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Yang, E-mail: zzsfxyhy@163.com [Department of Chemistry and Environmental Science, Minnan Normal University, Zhangzhou 363000 (China); Fujian Province University Key Laboratory of Modern Analytical Science and Separation Technology, Minnan Normal University, Zhangzhou 363000 (China); Li, Shunxing; Chen, Jianhua; Zhang, Xueliang; Chen, Yiping [Department of Chemistry and Environmental Science, Minnan Normal University, Zhangzhou 363000 (China); Fujian Province University Key Laboratory of Modern Analytical Science and Separation Technology, Minnan Normal University, Zhangzhou 363000 (China)

    2014-02-28

    Activated carbons with high mesoporosity and abundant oxygen-containing functional groups were prepared from water hyacinth using H{sub 3}PO{sub 4} activation (WHAC) to eliminate Pb(II) in water. Characterizations of the WHAC were performed using Brunauer–Emmett–Teller (BET), scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). The BET analysis showed that WHAC possesses a high mesoporosity (93.9%) with a BET surface area of 423.6 m{sup 2}/g. The presence of oxygen-containing functional groups including hydroxyl, carbonyl, carboxyl and phosphate groups renders the WHAC a favorable adsorbent for Pb(II) with the maximum monolayer capacity (q{sub m}) 118.8 mg/g. The adsorption behavior follows pseudo-first order kinetic and Langmuir isotherm. The desorption study demonstrated that the WHAC could be readily regenerated using 0.1 M HCl (pH = 1.0). The desorbed WHAC could be reused at least six times without significant adsorption capacity reduction. The adsorption process was spontaneous and endothermic with ΔG (−0.27, −1.13, −3.02, −3.62, −5.54, and −9.31 kJ/mol) and ΔH (38.72 kJ/mol). Under the optimized conditions, a small amount of the adsorbent (1.0 g/L) could remove as much as 90.1% of Pb(II) (50 mg/L) in 20 min at pH 6.0 and temperature of 298 K. Therefore, the WHAC has a great potential to be an economical and efficient adsorbent in the treatment of lead-contaminated water.

  5. Grafting of Chloroacetic Acid on EGDE Cross-Linked Chitosan to Enhance Stability and Adsorption Capacity For Pb(II) Ions

    OpenAIRE

    Abu Masykur; Sri Juari Santosa; Dwi Siswanta; Jumina Jumina

    2014-01-01

    The aims of this research is to synthesize a chitosan derivative insoluble in acidic aqueous medium and that has high adsorption capacity for Pb(II) ions by cross-linking and grafting. Cross-linking and grafting were done using ethylene glycol diglycidyl ether (EGDE) and chloroacetic acid, respectively. The modified chitosan was characterized using FTIR spectrophotometer, XRD and TG-DTA. Chitosan and Chit-EGDE-Acetate was applied as adsorbent of Pb(II) ions in a batch system. The concentratio...

  6. Effects of functionalization, catenation, and variation of the metal oxide and organic linking units on the low-pressure hydrogen adsorption properties of metal-organic frameworks.

    Science.gov (United States)

    Rowsell, Jesse L C; Yaghi, Omar M

    2006-02-01

    The dihydrogen adsorption isotherms of eight metal-organic frameworks (MOFs), measured at 77 K up to a pressure of 1 atm, have been examined for correlations with their structural features. All materials display approximately Type I isotherms with no hysteresis, and saturation was not reached for any of the materials under these conditions. Among the six isoreticular MOFs (IRMOFs) studied, the catenated materials exhibit the largest capacities on a molar basis, up to 9.8 H(2) per formula unit. The addition of functional groups (-Br, -NH(2), -C(2)H(4)-) to the phenylene links of IRMOF-1 (MOF-5), or their replacement with thieno[3,2-b]thiophene moieties in IRMOF-20, altered the adsorption behavior by a minor amount despite large variations in the pore volumes of the resulting materials. In contrast, replacement of the metal oxide units with those containing coordinatively unsaturated metal sites resulted in greater H(2) uptake. The enhanced affinities of these materials, MOF-74 and HKUST-1, were further demonstrated by calculation of the isosteric heats of adsorption, which were larger across much of the range of coverage examined, compared to those of representative IRMOFs. The results suggest that under low-loading conditions, the H(2) adsorption behavior of MOFs can be improved by imparting larger charge gradients on the metal oxide units and adjusting the link metrics to constrict the pore dimensions; however, a large pore volume is still a prerequisite feature.

  7. Hydrogen in all its states: from solid to gas and liquid; L'hydrogene dans tous ses etats: du solide au gaz en passant par le liquide

    Energy Technology Data Exchange (ETDEWEB)

    Latroche, M.; Joubert, J.M.; Cuevas, F.; Paul-Boncour, V.; Percheron-Guegan, A. [Institut de Chimie et des Materiaux Paris-Est, Chimie Metallurgique des Terres Rares (CMTR-ICMPE-UMR 7182), CNRS, 94 - Thiais (France)

    2007-07-01

    Hydrogen is considered as one of the future energy vector. Several means of hydrogen storage are presented here: physical solutions (compression, liquefaction) and chemical solutions (adsorption in porous solids and absorption in chemical hydrides). Each of these means presents advantages and disadvantages according to economical, energetic, specific capacity, safety and sorption/desorption kinetics criteria. (O.M.)

  8. Highly improved hydrogen storage capacity and kinetics of the nanocrystalline and amorphous PrMg12-type alloys by mechanical milling

    Science.gov (United States)

    Zhang, Y. H.; Shang, H. W.; Li, Y. Q.; Yuan, Z. M.; Yang, T.; Zhao, D. L.

    2017-01-01

    Nanocrystalline and amorphous PrMg11Ni + x wt.% Ni (x = 100, 200) alloys were synthesized by mechanical milling. Effects of Ni content and milling duration on the structures, hydrogen storage capacity and kinetics of the as-milled alloys were investigated systematically. The structures were characterized by XRD and HRTEM. The hydrogen desorption activation energy was calculated by using Kissinger method. The results show that increasing Ni content dramatically improves the electrochemical discharge capacity of the as-milled alloys. Furthermore, the variation of milling time has a significant impact on the kinetics of the alloys. As the milling time increased, the high-rate discharge ability (HRD), gaseous hydrogen absorption capacity and hydrogenation rate increased at first but decreased finally, while the dehydrogenation rate always increased.

  9. Verification of hydrogen isotope separation by pressure swing adsorption process: Successive volume reduction of isotopic gas mixture using SZ-5A column

    Energy Technology Data Exchange (ETDEWEB)

    Kotoh, K., E-mail: kotoh@nucl.kyushu-u.ac.jp [Dept. of Applied Quantum Phys. and Nucl. Eng., Faculty of Eng., Kyushu University, 744 Moto-oka, Nishi-ku, Fukuoka 819-0395 (Japan); Tanaka, M. [National Institute for Fusion Science, 322-6 Oroshi, Toki, Gifu 509-5292 (Japan); Takashima, S.; Tsuge, T. [Dept. of Applied Quantum Phys. and Nucl. Eng., Faculty of Eng., Kyushu University, 744 Moto-oka, Nishi-ku, Fukuoka 819-0395 (Japan); Asakura, Y.; Uda, T. [National Institute for Fusion Science, 322-6 Oroshi, Toki, Gifu 509-5292 (Japan); Sugiyama, T. [Faculty of Eng., Nagoya University, Furo-cho, Chigusa-ku, Nagoya 464-8601 (Japan)

    2011-12-15

    For the purpose of verifying the applicability of pressure swing adsorption (PSA) process to such as volume reduction of tritiated waste storage, an experimental series was carried out by a PSA apparatus having a zeolite packed column operated at the liquefied nitrogen temperature, where synthetic zeolite 5A was used as a candidate of adsorbents. Experimental results are shown here which were obtained from cyclic operation of isolating a volume of hydrogen decontaminated with its heaver isotope from a mixture of H{sub 2} and D{sub 2} while reducing a volume of this mixture storage. Successive reduction during six cycles is observed in the inventory of this hydrogen mixture in a gas holder. Experimental data are analyzed in order to evaluate the performance of this PSA process operating the hydrogen isotope separation, where several factors are introduced defining efficiencies of decontamination, volumetric reduction, and so on. These factors suggest that the PSA process is available for successive reduction of a tritiated hydrogen storage inventory. A tritium waste management system of PSA process combined with electrolysis is considerable which is aiming at reducing the inventory of tritiated water in storage.

  10. Removal of methyl violet dye by adsorption onto N-benzyltriazole derivatized dextran

    DEFF Research Database (Denmark)

    Cho, Eunae; Tahir, Muhammad Nazir; Kim, Hwanhee

    2015-01-01

    with equilibrium isotherms including the Langmuir, Freundlich, and Temkin models. Based on the Langmuir isotherm, the maximum adsorption capacity was determined to be 95.24 mg of dye per gram of the adsorbent. The adsorption obeyed pseudo-second order kinetics, and a negative Delta G(0) value indicated adsorption...... was characterized by nuclear magnetic resonance spectroscopy, elemental analysis, and scanning electron microscopy. Dextran was substituted with a triazole-linked benzyl group. For decolorization of the dye effluent, adsorption is a very effective treatment; here, the driving force is based on hydrogen bonding, pi...

  11. Characterization of recycled rubber media for hydrogen sulphide (H2S) control.

    Science.gov (United States)

    Wang, Ning; Park, Jaeyoung; Evans, Eric A; Ellis, Timothy G

    2014-01-01

    Hydrogen sulphide (H2S) adsorption capacities on recycled rubber media, tyre-derived rubber particle (TDRP), and other rubber material (ORM) have been evaluated. As part of the research, densities, moisture contents, and surface properties of TDRP and ORM have been determined. The research team findings show that TDRP and ORM are more particulate in nature and not highly porous-like activated carbon. The characteristics of surface area, pore size, and moisture content support chemisorption on the macrosurface rather than physical adsorption in micropores. For example, moisture content is essential for H2S adsorption on ORM, and an increase in moisture content results in an increase in adsorption capacity.

  12. Investigations in single and multi-component adsorption and desorption of low alkanes in a hydrogen mixture at a carbon adsorbent in view of the rating of alternating pressure systems for hydrogen production. Untersuchungen zur Ein- und Mehrkomponenten- Ad- und Desorption von niedrigen Alkanen im Gemisch mit Wasserstoff an einem Kohlenstoffadsorbens im Hinblick auf die Auslegung von DWA-Anlagen zur Wasserstoffgewinnung

    Energy Technology Data Exchange (ETDEWEB)

    Eichholtz, A.

    1984-07-06

    The investigations relate to the alternating-pressure adsorption and desorption of the pure gases hydrogen, methane, ethane, and propane, as well as of the binary gas mixtures hydrogen-methane, hydrogen-ethane, methane-ethane and ethane-propane at a carbonated molecular sieve. The cycle duration of such an alternating-pressure process and consequently the size of the separating reactors are determined by the component having the lowest adsorption effect during the adsorption phase, respectively by the one requiring the longest desorption time during the desorption phase. Assuming that the entire process of adsorption will be a very fast one, the break-through times of the components to be separated from a gas mixture at the adsorber exit, and thus the maximum possible cycle duration of the entire process, can be previously calculated by means of an equilibrium-zone model. (PW).

  13. Glutathione levels in and total antioxidant capacity of Candida sp. cells exposed to oxidative stress caused by hydrogen peroxide

    Directory of Open Access Journals (Sweden)

    Maxwel Adriano Abegg

    2012-10-01

    Full Text Available INTRODUCTION: The capacity to overcome the oxidative stress imposed by phagocytes seems to be critical for Candida species to cause invasive candidiasis. METHODS: To better characterize the oxidative stress response (OSR of 8 clinically relevant Candida sp., glutathione, a vital component of the intracellular redox balance, was measured using the 5,5'-dithiobis-(2-nitrobenzoic acid (DTNB-glutathione disulfide (GSSG reductase reconversion method; the total antioxidant capacity (TAC was measured using a modified method based on the decolorization of the 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid radical cation (ABTS*+. Both methods were used with cellular Candida sp. extracts treated or not with hydrogen peroxide (0.5 mM. RESULTS: Oxidative stress induced by hydrogen peroxide clearly reduced intracellular glutathione levels. This depletion was stronger in Candida albicans and the levels of glutathione in untreated cells were also higher in this species. The TAC demonstrated intra-specific variation. CONCLUSIONS: Glutathione levels did not correlate with the measured TAC values, despite this being the most important non-enzymatic intracellular antioxidant molecule. The results indicate that the isolated measurement of TAC does not give a clear picture of the ability of a given Candida sp. to respond to oxidative stress.

  14. Improving the adsorption capacity and solid structure of natural volcanic soil using a foaming-sintering process based on recycled polyethylene terephthalate (PET).

    Science.gov (United States)

    Navia, Rodrigo; Rubilar, Olga; Diez, M Cristina; Schmidt, Karl-Heinz; Behrendt, Gerhard; Lorber, Karl E

    2007-04-01

    The volcanic soils of southern Chile have demonstrated a high capacity to adsorb environmental pollutants, but for an industrial application, a stable solid material is necessary. The objective of this work was to produce a stable ceramic material through a process involving volcanic soil-polyurethane foam produced with recycled polyethylene terephthalate (PET)-polyols, and further thermal treatment. The selected foam formulation with 35.4% volcanic soil (< 63 microm) seems to be the most suitable for thermal treatment, with temperature steps at 700, 850, 1000 and 1200 degrees C. The porous ceramic material obtained has a stable solid form and an improved chlorophenols adsorption capacity (comparable to natural zeolites) that makes it suitable for advanced wastewater treatment and landfill leachate depuration.

  15. A first-principle study on adsorption of atomic hydrogen on the two-dimensional hexagonal boron nitride monolayer

    Science.gov (United States)

    Hao, Ruirui; Shi, Jianzhang; Zhu, Lin; Ji, Linan; Sun, Tianye; Feng, Shujian

    2017-11-01

    The hydrogenation of the two-dimensional hexagonal boron nitride (H: h-BN) monolayer and electronic properties of hydride are studied in details based on dispersion-corrected density function theory (DFT-D). Particular attention has been fixed on the most favorable site, and on aggregation states, as well as the migration barrier for a hydrogen atom hopping on the 2D h-BN surface. In general, chemisorbed hydrogen atoms on the top of boron will stretch the Bsbnd N bonds nearby, but never break them. The migration of a hydrogen atom on the h-BN surface is prefer to be over the honeycomb sites, but it becomes difficult with the increase of adsorbed hydrogen atoms. Furthermore, adsorbed multiple hydrogen atoms are likely to move close to each other, and to form a hydrogen domain. Hence the 2D h-BN monolayers possesses stable and high-density hydrogen storage properties with single side. In additions, a process of hydrogenation is presented.

  16. Hydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Pier, M.

    1943-02-19

    A transcript is presented of a speech on the history of the development of hydrogenation of coal and tar. Apparently the talk had been accompanied by the showing of photographic slides, but none of the pictures were included with the report. In giving the history, Dr. Pier mentioned the dependence of much of the development of hydrogenation upon previous development in the related areas of ammonia and methanol syntheses, but he also pointed out several ways in which equipment appropriate for hydrogenation differed considerably from that used for ammonia and methanol. Dr. Pier discussed the difficulties encountered with residue processing, design of the reaction ovens, manufacture of ovens and preheaters, heating of reaction mixtures, development of steels, and development of compressor pumps. He described in some detail his own involvement in the development of the process. In addition, he discussed the development of methods of testing gasolines and other fuels. Also he listed some important byproducts of hydrogenation, such as phenols and polycyclic aromatics, and he discussed the formation of iso-octane fuel from the butanes arising from hydrogenation. In connection with several kinds of equipment used in hydrogenation (whose pictures were being shown), Dr. Pier gave some of the design and operating data.

  17. Enhancement in CO2 Adsorption Capacity and Selectivity in the Chalcogenide Aerogel CuSb2S4 by Post-synthetic Modification with LiCl

    KAUST Repository

    Ahmed, Ejaz

    2015-09-11

    The new chalcogel CuSb2S4 was obtained by reacting Cu(OAc)2·H2O with KSbS2 in a water/formamide mixture at room temperature. In order to modify the gas adsorption capacity the synthesized CuSb2S4 aerogel was loaded with different amounts of LiCl. CO2 adsorption measurements on the CuSb2S4 aerogel before and after treatment with LiCl showed more than three times increased uptake of the LiCl-modified chalcogel. The selectivities of the gas pairs CO2/H2 and CO2/CH4 in the LiCl-treated chalcogel are 235 and 105 respectively and amongst the highest reported for chalcogenide-based aerogels. In comparison with other porous materials like zeolites, activated carbon and most of the Metal Organic Frameworks (MOFs) or Porous Organic Frameworks (POFs), our synthesized aerogels show good air and moisture stability. Although, the CO2 storage capacity of our aerogels is relatively low, however the selectivity of CO2 over H2 or CH4 in LiCl-loaded aerogels are higher than in zeolites, activated carbon as well as some MOFs like Cu-BTC and MOF-5 etc.

  18. Ultrasond-assisted synthesis of Fe{sub 3}O{sub 4}/SiO{sub 2} core/shell with enhanced adsorption capacity for diazinon removal

    Energy Technology Data Exchange (ETDEWEB)

    Farmany, Abbas, E-mail: a.farmany@usa.com [Department of Chemistry, University of Tehran, Tehran (Iran, Islamic Republic of); Mortazavi, Seyede Shima, E-mail: s.s.mortazavi@iauh.ac.ir [Department of Chemistry, Hamedan Branch, Islamic Azad University, Hamedan (Iran, Islamic Republic of); Mahdavi, Hossein [Department of Chemistry, University of Tehran, Tehran (Iran, Islamic Republic of)

    2016-10-15

    Fe{sub 3}O{sub 4}/SiO{sub 2} core/shell nanocrystals were synthesized by ultrasond-assisted procedure. The core/shell nanocrystals were characterized using XRD, FT-IR spectroscopy, SEM and BET. The BET analysis confirmed that iron oxide nanocrystal with the surface area of 208.0 m{sup 2}/g can be used as an excellent adsorbent for organic and inorganic pollutants. The core/shell nanocrystal was used as an adsorbent for removal of insecticide O,O-diethyl-O[2-isopropyl-6-methylpyridimidinyl] phosphorothioate (diazinon). In continue the influence of different parameters such as pH, adsorbent dosage and shaking time on the adsorption capacity were studied. The experimental data were fitted well with the pseudo-second-order kinetic model (R{sup 2}=0.9706). The adsorption isotherm was described well by Langmuir isotherm. - Highlights: • Amino functionalized Fe{sub 3}O{sub 4}/SiO{sub 2} core/shell nanocrystals were synthesized ultrasonically. • High surface area of 208.0 m{sup 2}/g of nanocrystal makes it as excellent adsorbent for organic/inorganic pollutants. • High adsorbent capacity obtained for diazinon removal.

  19. Effect of Heat Treatment on the Nitrogen Content and Its Role on the Carbon Dioxide Adsorption Capacity of Highly Ordered Mesoporous Carbon Nitride.

    Science.gov (United States)

    Lakhi, Kripal S; Park, Dae-Hwan; Joseph, Stalin; Talapaneni, Siddulu N; Ravon, Ugo; Al-Bahily, Khalid; Vinu, Ajayan

    2017-03-02

    Mesoporous carbon nitrides (MCNs) with rod-shaped morphology and tunable nitrogen contents have been synthesized through a calcination-free method by using ethanol-washed mesoporous SBA-15 as templates at different carbonization temperatures. Carbon tetrachloride and ethylenediamine were used as the sources of carbon and nitrogen, respectively. The resulting MCN materials were characterized with low- and high-angle powder XRD, nitrogen adsorption, high-resolution (HR) SEM, HR-TEM, elemental analysis, X-ray photoelectron spectroscopy, and X-ray absorption near-edge structure techniques. The carbonization temperature plays a critical role in controlling not only the crystallinity, but also the nitrogen content and textural parameters of the samples, including specific surface area and specific pore volume. The nitrogen content of MCN decreases with a concomitant increase in specific surface area and specific pore volume, as well as the crystallinity of the samples, as the carbonization temperature is increased. The results also reveal that the structural order of the materials is retained, even after heat treatment at temperatures up to 900 °C with a significant reduction of the nitrogen content, but the structure is partially damaged at 1000 °C. The carbon dioxide adsorption capacity of these materials is not only dependent on the textural parameters, but also on the nitrogen content. The MCN prepared at 900 °C, which has an optimum BET surface area and nitrogen content, registers a carbon dioxide adsorption capacity of 20.1 mmol g(-1) at 273 K and 30 bar, which is much higher than that of mesoporous silica, MCN-1, activated carbon, and multiwalled carbon nanotubes. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Higher adsorption capacity of Spirulina platensis alga for Cr(VI) ions removal: parameter optimisation, equilibrium, kinetic and thermodynamic predictions.

    Science.gov (United States)

    Gunasundari, Elumalai; Senthil Kumar, Ponnusamy

    2017-04-01

    This study discusses about the biosorption of Cr(VI) ion from aqueous solution using ultrasonic assisted Spirulina platensis (UASP). The prepared UASP biosorbent was characterised by Fourier transform infrared spectroscopy, X-ray diffraction, Brunauer-Emmet-Teller, scanning electron spectroscopy and energy dispersive X-ray and thermogravimetric analyses. The optimum condition for the maximum removal of Cr(VI) ions for an initial concentration of 50 mg/l by UASP was measured as: adsorbent dose of 1 g/l, pH of 3.0, contact time of 30 min and temperature of 303 K. Adsorption isotherm, kinetics and thermodynamic parameters were calculated. Freundlich model provided the best results for the removal of Cr(VI) ions by UASP. The adsorption kinetics of Cr(VI) ions onto UASP showed that the pseudo-first-order model was well in line with the experimental data. In the thermodynamic study, the parameters like Gibb's free energy, enthalpy and entropy changes were evaluated. This result explains that the adsorption of Cr(VI) ions onto the UASP was exothermic and spontaneous in nature. Desorption of the biosorbent was done using different desorbing agents in which NaOH gave the best result. The prepared material showed higher affinity for the removal of Cr(VI) ions and this may be an alternative material to the existing commercial adsorbents.

  1. Methanol Adsorption on Graphene

    Directory of Open Access Journals (Sweden)

    Elsebeth Schröder

    2013-01-01

    bonds like the covalent and hydrogen bonds. The adsorption of a single methanol molecule and small methanol clusters on graphene is studied at various coverages. Adsorption in clusters or at high coverages (less than a monolayer is found to be preferable, with the methanol C-O axis approximately parallel to the plane of graphene. The adsorption energies calculated with vdW-DF are compared with previous DFT-D and MP2-based calculations for single methanol adsorption on flakes of graphene (polycyclic aromatic hydrocarbons. For the high coverage adsorption energies, we also find reasonably good agreement with previous desorption measurements.

  2. Solvent-free nanofluid with three structure models based on the composition of a MWCNT/SiO2 core and its adsorption capacity of CO2

    Science.gov (United States)

    Yang, R. L.; Zheng, Y. P.; Wang, T. Y.; Li, P. P.; Wang, Y. D.; Yao, D. D.; Chen, L. X.

    2018-01-01

    A series of core/shell nanoparticle organic/inorganic hybrid materials (NOHMs) with different weight ratios of two components, consisting of multi-walled carbon nanotubes (MWCNTs) and silicon dioxide (SiO2) as the core were synthesized. The NOHMs display a liquid-like state in the absence of solvent at room temperature. Five NOHMs were categorized into three kinds of structure states based on different weight ratio of two components in the core, named the power strip model, the critical model and the collapse model. The capture capacities of these NOHMs for CO2 were investigated at 298 K and CO2 pressures ranging from 0 to 5 MPa. Compared with NOHMs having a neat MWCNT core, it was revealed that NOHMs with the power strip model show better adsorption capacity toward CO2 due to its lower viscosity and more reactive groups that can react with CO2. In addition, the capture capacities of NOHMs with the critical model were relatively worse than the neat MWCNT-based NOHM. The result is attributed to the aggregation of SiO2 in these samples, which may cause the consumption and hindrance of reactive groups. However, the capture capacity of NOHMs with the collapse model was the worst of all the NOHMs, owing to its lowest content of reactive groups and hollow structure in MWCNTs. In addition, they presented non-interference of MWCNTs and SiO2 without aggregation state.

  3. Solvent-free nanofluid with three structure models based on the composition of MWCNTs/SiO2 core and its adsorption capacity of CO2.

    Science.gov (United States)

    Yang, Ruilu; Zheng, Yaping; Wang, Tianyu; Li, Peipei; Wang, Yudeng; Yao, Dongdong; Chen, Lixin

    2017-11-26

    A series of core/shell nanoparticle organic/inorganic hybrid materials (NOHMs) with different weight ratios of two components, consisting of multi-walled carbon nanotubes (MWCNTs) and silicon dioxide (SiO2) as the core had been synthesized. The NOHMs displays a liquid-like state in the absence of solvent at room temperature. Five NOHMs were categorized into three kinds of structure states based on different weight ratio of two components in core, named power strip model, critical model and collapse model. The capture capacities of these NOHMs for CO2 were investigated at 298 K and CO2 pressures ranging from 0 to 5 MPa. Compared with NOHM having neat MWCNTs core, it had been revealed that NOHMs with power strip model show better adsorption capacity toward CO2, due to its lower viscosity and more reactive groups that can react with CO2. In addition, the capture capacities of NOHMs with critical model were relatively worse than neat MWCNTs-based NOHM. The result is attributed to the aggregation of SiO2 in these samples, which may cause the consumption and hindrance of reactive groups. However, the capture capacity of NOHM with collapse model was the worst in all NOHMs, owing to its lowest content of reactive groups and hollow structure in MWCNTs. Besides, it presented non-interference of MWCNTs and SiO2 without aggregation state. © 2017 IOP Publishing Ltd.

  4. Hydrogen.

    Science.gov (United States)

    Bockris, John O'M

    2011-11-30

    The idea of a "Hydrogen Economy" is that carbon containing fuels should be replaced by hydrogen, thus eliminating air pollution and growth of CO₂ in the atmosphere. However, storage of a gas, its transport and reconversion to electricity doubles the cost of H₂ from the electrolyzer. Methanol made with CO₂ from the atmosphere is a zero carbon fuel created from inexhaustible components from the atmosphere. Extensive work on the splitting of water by bacteria shows that if wastes are used as the origin of feed for certain bacteria, the cost for hydrogen becomes lower than any yet known. The first creation of hydrogen and electricity from light was carried out in 1976 by Ohashi et al. at Flinders University in Australia. Improvements in knowledge of the structure of the semiconductor-solution system used in a solar breakdown of water has led to the discovery of surface states which take part in giving rise to hydrogen (Khan). Photoelectrocatalysis made a ten times increase in the efficiency of the photo production of hydrogen from water. The use of two electrode cells; p and n semiconductors respectively, was first introduced by Uosaki in 1978. Most photoanodes decompose during the photoelectrolysis. To avoid this, it has been necessary to create a transparent shield between the semiconductor and its electronic properties and the solution. In this way, 8.5% at 25 °C and 9.5% at 50 °C has been reached in the photo dissociation of water (GaP and InAs) by Kainthla and Barbara Zeleney in 1989. A large consortium has been funded by the US government at the California Institute of Technology under the direction of Nathan Lewis. The decomposition of water by light is the main aim of this group. Whether light will be the origin of the post fossil fuel supply of energy may be questionable, but the maximum program in this direction is likely to come from Cal. Tech.

  5. Enhancement of p-nitrophenol adsorption capacity through N2-thermal-based treatment of activated carbons

    Science.gov (United States)

    Álvarez-Torrellas, S.; Martin-Martinez, M.; Gomes, H. T.; Ovejero, G.; García, J.

    2017-08-01

    In this work several activated carbons showing different textural and chemical properties were obtained by chemical and physical activation methods, using a lignocellulosic material (peach stones) as precursor. The activated carbon resulting from the chemical activation, namely as CAC, revealed the best textural properties (SBET = 1521 m2 g-1, pore volume = 0.90 cm3 g-1) and an acidic character. It was found that the activated carbon obtained at 300 °C (under air atmosphere, PAC_air), and those synthesized at 750 °C in presence of N2 flow with bubbling of water/12 M H3PO4 solution (PAC_N2(H2O)/PAC_N2(H3PO4)), respectively, revealed worse textural properties, compared to CAC. Two functionalization treatments, by using sulphuric acid at boiling temperature (PACS) and nitric acid-urea-N2 heating at 800 °C (PAC-NUT), were applied to PAC_air, in order to enhance the adsorption ability of the carbon material. Several techniques were carried out to characterize the physical and chemical properties of the obtained carbon materials. The modification treatments had influence on the carbon surface properties, since the nitric acid-urea-N2 heating treatment led to a carbon material with highly-improved properties (SBET = 679 m2 g-1, pHIEP = 5.3). Accordingly, the original and modified-carbon materials were tested as adsorbents to remove 4-nitrophenol (4-NP), assessing batch and fixed-bed column adsorption tests. PAC-NUT carbon offered the best adsorption behavior (qe = 234 mg g-1), showing a high ability for the removal of 4-NP from water.

  6. Kelvin probe force microscopy studies of the charge effects upon adsorption of carbon nanotubes and C60 fullerenes on hydrogen-terminated diamond

    Science.gov (United States)

    Kölsch, S.; Fritz, F.; Fenner, M. A.; Kurch, S.; Wöhrl, N.; Mayne, A. J.; Dujardin, G.; Meyer, C.

    2018-01-01

    Hydrogen-terminated diamond is known for its unusually high surface conductivity that is ascribed to its negative electron affinity. In the presence of acceptor molecules, electrons are expected to transfer from the surface to the acceptor, resulting in p-type surface conductivity. Here, we present Kelvin probe force microscopy (KPFM) measurements on carbon nanotubes and C60 adsorbed onto a hydrogen-terminated diamond(001) surface. A clear reduction in the Kelvin signal is observed at the position of the carbon nanotubes and C60 molecules as compared with the bare, air-exposed surface. This result can be explained by the high positive electron affinity of carbon nanotubes and C60, resulting in electron transfer from the surface to the adsorbates. When an oxygen-terminated diamond(001) is used instead, no reduction in the Kelvin signal is obtained. While the presence of a charged adsorbate or a difference in work function could induce a change in the KPFM signal, a charge transfer effect of the hydrogen-terminated diamond surface, by the adsorption of the carbon nanotubes and the C60 fullerenes, is consistent with previous theoretical studies.

  7. Copper-based coordination polymers from thiophene and furan dicarboxylates with high isosteric heats of hydrogen adsorption

    NARCIS (Netherlands)

    Yang, Jie; Lutz, Martin; Grzech, Anna; Mulder, Fokko M.; Dingemans, Theo J.

    2014-01-01

    Self-assembled Cu-based coordination polymers derived from thiophene-2,5-dicarboxylic acid (Cu-TDC) and furan-2,5-dicarboxylic acid (Cu-FDC) were synthesized via a solvothermal method and their H2 adsorption behaviour was investigated and contrasted with isophthalic acid (Cu-m-BDC) and terephthalic

  8. Design and Synthesis of Novel Porous Metal-Organic Frameworks (MOFs) Toward High Hydrogen Storage Capacity

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed, Eddaoudi [USF; Zaworotko, Michael [USF; Space, Brian [USF; Eckert, Juergen [USF

    2013-05-08

    Statement of Objectives: 1. Synthesize viable porous MOFs for high H2 storage at ambient conditions to be assessed by measuring H2 uptake. 2. Develop a better understanding of the operative interactions of the sorbed H2 with the organic and inorganic constituents of the sorbent MOF by means of inelastic neutron scattering (INS, to characterize the H2-MOF interactions) and computational studies (to interpret the data and predict novel materials suitable for high H2 uptake at moderate temperatures and relatively low pressures). 3. Synergistically combine the outcomes of objectives 1 and 2 to construct a made-to-order inexpensive MOF that is suitable for super H2 storage and meets the DOE targets - 6% H2 per weight (2kWh/kg) by 2010 and 9% H2 per weight (3kWh/kg) by 2015. The ongoing research is a collaborative experimental and computational effort focused on assessing H2 storage and interactions with pre-selected metal-organic frameworks (MOFs) and zeolite-like MOFs (ZMOFs), with the eventual goal of synthesizing made-to-order high H2 storage materials to achieve the DOE targets for mobile applications. We proposed in this funded research to increase the amount of H2 uptake, as well as tune the interactions (i.e. isosteric heats of adsorption), by targeting readily tunable MOFs:

  9. Methanol Adsorption on Graphene

    OpenAIRE

    Elsebeth Schröder

    2013-01-01

    The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the more close-ranged interactions that result in bonds like the covalent and hydrogen bonds. The adsorption of a single methanol molecule and small methanol clusters on graphene is studied at various coverages. Adsorption in clusters or at high coverages (le...

  10. Heat capacity of quantum adsorbates: Hydrogen and helium on evaporated gold films

    Energy Technology Data Exchange (ETDEWEB)

    Birmingham, J.T. [Univ. of California, Berkeley, CA (United States). Dept. of Physics]|[Lawrence Berkeley National Lab., CA (United States). Materials Sciences Div.

    1996-06-01

    The author has constructed an apparatus to make specific heat measurements of quantum gases adsorbed on metallic films at temperatures between 0.3 and 4 K. He has used this apparatus to study quench-condensed hydrogen films between 4 and 923 layers thick with J = 1 concentrations between 0.28 and 0.75 deposited on an evaporated gold surface. He has observed that the orientational ordering of the J = 1 molecules depends on the substrate temperature during deposition of the hydrogen film. He has inferred that the density of the films condensed at the lowest temperatures is 25% higher than in bulk H{sub 2} crystals and have observed that the structure of those films is affected by annealing at 3.4 K. The author has measured the J = 1 to J = 0 conversion rate to be comparable to that of the bulk for thick films; however, he found evidence that the gold surface catalyzes conversion in the first two to four layers. He has also used this apparatus to study films of {sup 4}He less than one layer thick adsorbed on an evaporated gold surface. He shows that the phase diagram of the system is similar to that for {sup 4}He/graphite although not as rich in structure, and the phase boundaries occur at different coverages and temperatures. At coverages below about half a layer and at sufficiently high temperatures, the {sup 4}He behaves like a two-dimensional noninteracting Bose gas. At lower temperatures and higher coverages, liquidlike and solidlike behavior is observed. The Appendix shows measurements of the far-infrared absorptivity of the high-{Tc} superconductor La{sub 1.87}Sr{sub 0.13}CuO{sub 4}.

  11. Fast adsorption of p-nitrophenol from aqueous solution using β-cyclodextrin grafted silica gel

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Hai-Min, E-mail: haimshen@zjut.edu.cn [College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014 (China); Zhu, Gong-Yuan; Yu, Wu-Bin; Wu, Hong-Ke [College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014 (China); Ji, Hong-Bing [School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275 (China); Shi, Hong-Xin; She, Yuan-Bin; Zheng, Yi-Fan [College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014 (China)

    2015-11-30

    Graphical abstract: Fast-adsorption of pollutant p-nitrophenol from aqueous phase can be achieved through graft of reproducible β-CD onto the surface of silica gel and in the graft process only one hydroxyl of the patent β-CD was employed. The fast-adsorption performance is mainly attributed to the maintenance of the hydrophobic cavity of β-CD and no diffusion resistance existing. - Highlights: • Fast adsorption of p-nitrophenol was obtained via surface graft of β-cyclodextrin. • Maintenance of the hydrophobic cavity of β-cyclodextrin favors fast adsorption. • Adsorption equilibrium can be reached in 5 s with adsorption capacity of 41.5 mg/g. • A strategy to increase adsorption rate of adsorbent based on β-cyclodextrin obtained. • Adsorption mechanism was speculated as inclusion and hydrogen bond interaction. - Abstract: Renewable β-cyclodextrin (β-CD) was grafted onto the surface of silica gel using (3-chloropropyl)trimethoxysilane and ethylenediamine as linking groups to construct adsorbent in water treatment (CD@Si), and the obtained CD@Si was characterized through FT-IR, XPS, contact angle measurement, TGA, solid-state {sup 13}C NMR, SEM, and XRD analyses. The effects of initial pH, contact time on the adsorption performance of CD@Si to p-nitrophenol, and the adsorption kinetics, adsorption isotherms, adsorption thermodynamics, reusability and adsorption mechanism were investigated systematically, which indicate the adsorption of p-nitrophenol onto CD@Si is a very fast process and the adsorption equilibrium can be reached in 5 s with acceptable equilibrium adsorption capacity of 41.5 mg/g in pH ≥8.5, much faster than many reported adsorbents based on β-CD. The adsorption of p-nitrophenol onto CD@Si follows the pseudo-second-order model, obeys the Freundlich model, and is a feasible, spontaneous and exothermic process which is more favorable in lower temperature. And the formation of inclusion complex and hydrogen bond interaction are two

  12. Hydrogen

    Directory of Open Access Journals (Sweden)

    John O’M. Bockris

    2011-11-01

    Full Text Available The idea of a “Hydrogen Economy” is that carbon containing fuels should be replaced by hydrogen, thus eliminating air pollution and growth of CO2 in the atmosphere. However, storage of a gas, its transport and reconversion to electricity doubles the cost of H2 from the electrolyzer. Methanol made with CO2 from the atmosphere is a zero carbon fuel created from inexhaustible components from the atmosphere. Extensive work on the splitting of water by bacteria shows that if wastes are used as the origin of feed for certain bacteria, the cost for hydrogen becomes lower than any yet known. The first creation of hydrogen and electricity from light was carried out in 1976 by Ohashi et al. at Flinders University in Australia. Improvements in knowledge of the structure of the semiconductor-solution system used in a solar breakdown of water has led to the discovery of surface states which take part in giving rise to hydrogen (Khan. Photoelectrocatalysis made a ten times increase in the efficiency of the photo production of hydrogen from water. The use of two electrode cells; p and n semiconductors respectively, was first introduced by Uosaki in 1978. Most photoanodes decompose during the photoelectrolysis. To avoid this, it has been necessary to create a transparent shield between the semiconductor and its electronic properties and the solution. In this way, 8.5% at 25 °C and 9.5% at 50 °C has been reached in the photo dissociation of water (GaP and InAs by Kainthla and Barbara Zeleney in 1989. A large consortium has been funded by the US government at the California Institute of Technology under the direction of Nathan Lewis. The decomposition of water by light is the main aim of this group. Whether light will be the origin of the post fossil fuel supply of energy may be questionable, but the maximum program in this direction is likely to come from Cal. Tech.

  13. An Efficient Pd-Sn Catalyst Supported on MWNTs for Hydrogenation of High Concentrated Acetylene Feedstocks: The Potential Role of Isolated Adsorption Site

    Directory of Open Access Journals (Sweden)

    E. Esmaeili

    2014-04-01

    Full Text Available In the present study, tin-promoted Pd/MWNTs nanocatalystwas synthesized via polyol technique for application in hydrogenation of high-concentrated acetylene feedstocks. TEM images showed a restricted distribution of nanoparticles in the range of 3-5 nm. The results indicated that nanoparticles sizes were resistant to further catalyst deactivation. XRD patterns signified alloying between Pd and Sn which contained a high percentage of ordered intermetallic structures (70.8%, as confirmed by XPS. According to the results, pore blocking and/or fouling was known as the main reasons of the catalyst deactivation. Here, we supposed a novel deactivation mechanism based on which dehydrogenation susceptibility of carbonaceous species (green oil played a significant role in the formation of the isolated adsorption sites and then, catalyst deactivation.

  14. Thermodynamic modeling of hydrogen storage capacity in Mg-Na alloys.

    Science.gov (United States)

    Abdessameud, S; Mezbahul-Islam, M; Medraj, M

    2014-01-01

    Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems.

  15. Thermodynamic Modeling of Hydrogen Storage Capacity in Mg-Na Alloys

    Directory of Open Access Journals (Sweden)

    S. Abdessameud

    2014-01-01

    Full Text Available Thermodynamic modeling of the H-Mg-Na system is performed for the first time in this work in order to understand the phase relationships in this system. A new thermodynamic description of the stable NaMgH3 hydride is performed and the thermodynamic models for the H-Mg, Mg-Na, and H-Na systems are reassessed using the modified quasichemical model for the liquid phase. The thermodynamic properties of the ternary system are estimated from the models of the binary systems and the ternary compound using CALPHAD technique. The constructed database is successfully used to reproduce the pressure-composition isotherms for MgH2 + 10 wt.% NaH mixtures. Also, the pressure-temperature equilibrium diagram and reaction paths for the same composition are predicted at different temperatures and pressures. Even though it is proved that H-Mg-Na does not meet the DOE hydrogen storage requirements for onboard applications, the best working temperatures and pressures to benefit from its full catalytic role are given. Also, the present database can be used for thermodynamic assessments of higher order systems.

  16. Study of the scale-up, formulation, ageing and ammonia adsorption capacity of MIL-100(Fe), Cu-BTC and CPO-27(Ni) for use in respiratory protection filters.

    Science.gov (United States)

    Hindocha, S; Poulston, S

    2017-09-01

    The metal-organic frameworks (MOFs) MIL-100(Fe), Cu-BTC and CPO-27(Ni) were synthesised in 1 kg batches. The materials were then formed in two different industrially relevant ways. Firstly, dry granulation was used to produce pellets which were sieved to give material with a 300-1000 μm size, and the fines were subsequently recycled to mimic a large scale industrial process. Secondly, wet granulation with a polymer was used to produce granules which were again sieved to 300-1000 μm. XRD data shows that the structures of MIL-100(Fe) and CPO-27(Ni) remain intact during both forming processes, whilst Cu-BTC is shown to degrade during processing. This is in line with the ammonia adsorption data obtained for the formed materials which evaluated the ammonia adsorption capacity of the materials using breakthrough measurements. MIL-100(Fe) and CPO-27(Ni) are shown to have capacities of 47 mg g(-1) and 62 mg g(-1) respectively whilst Cu-BTC has a decreased capacity of 37 mg g(-1) from 97 mg g(-1) upon forming. The formed materials were also aged at 25 °C and 80% humidity for a week and the ammonia adsorption capacity re-evaluated. As expected, Cu-BTC decomposed under these conditions, whilst MIL-100(Fe) and CPO-27(Ni) show slightly decreased ammonia adsorption capacities of 36 mg g(-1) and 60 mg g(-1) respectively.

  17. Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

    CERN Document Server

    Seenithurai, Sonai

    2016-01-01

    Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very challenging for conventional electronic structure methods. To meet the challenge, we study these properties using our recently developed thermally-assisted-occupation density functional theory (TAO-DFT) with dispersion corrections. In contrast to pure acenes, the binding energies of H2 molecules on Li-adsorbed acenes are in the ideal binding energy range (about 20 to 40 kJ/mol per H2). Besides, the H2 gravimetric storage capacities of Li-adsorbed acenes are in the range of 9.9 to 10.7 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li-adsorbed acenes can be high-capacity hydrogen storage materials for reversible hydrogen uptake and release at ambient conditions.

  18. Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

    Science.gov (United States)

    Seenithurai, Sonai; Chai, Jeng-Da

    2016-01-01

    Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3–8) has been very challenging for conventional electronic structure methods. To meet the challenge, we study these properties using our recently developed thermally-assisted-occupation density functional theory (TAO-DFT) with dispersion corrections. In contrast to pure acenes, the binding energies of H2 molecules on Li-adsorbed acenes are in the ideal binding energy range (about 20 to 40 kJ/mol per H2). Besides, the H2 gravimetric storage capacities of Li-adsorbed acenes are in the range of 9.9 to 10.7 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li-adsorbed acenes can be high-capacity hydrogen storage materials for reversible hydrogen uptake and release at ambient conditions. PMID:27609626

  19. Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru surface: a comparison of theoretical and experimental results

    NARCIS (Netherlands)

    Groot, I. M. N.; Juanes-Marcos, J. C.; Diaz, C.; Somers, M. F.; Olsen, R. A.; Kroes, G. J.

    2010-01-01

    We have studied hydrogen dissociation on a CO-precovered Ru(0001) surface, by means of six-dimensional (6D) quasi-classical and quantum dynamics. The 6D potential energy surface has been built by applying a modified Shepard interpolation method to a set of density functional theory (DFT) data, for a

  20. Adsorption behavior and current-voltage characteristics of CdSe nanocrystals on hydrogen-passivated silicon

    DEFF Research Database (Denmark)

    Walzer, Karsten; Quaade, Ulrich; Ginger, D.S.

    2002-01-01

    Using scanning tunneling microscopy and spectroscopy we have studied both the geometric distribution and the conduction properties of organic shell capped CdSe nanocrystals adsorbed on hydrogen-passivated Si(100). At submonolayer concentrations, the nanocrystal distribution on the surface was fou...

  1. Adsorption characteristics of water vapor on ferroaluminophosphate for desalination cycle

    KAUST Repository

    Kim, Youngdeuk

    2014-07-01

    The adsorption characteristics of microporous ferroaluminophosphate adsorbent (FAM-Z01, Mitsubishi Plastics) are evaluated for possible application in adsorption desalination and cooling (AD) cycles. A particular interest is its water vapor uptake behavior at assorted adsorption temperatures and pressures whilst comparing them to the commercial silica gels of AD plants. The surface characteristics are first carried out using N2 gas adsorption followed by the water vapor uptake analysis for temperature ranging from 20°C to 80°C. We propose a hybrid isotherm model, composing of the Henry and the Sips isotherms, which can be integrated to satisfactorily fit the experimental data of water adsorption on the FAM-Z01. The hybrid model is selected to fit the unusual isotherm shapes, that is, a low adsorption in the initial section and followed by a rapid vapor uptake leading to a likely micropore volume filling by hydrogen bonding and cooperative interaction in micropores. It is shown that the equilibrium adsorption capacity of FAM-Z01 can be up to 5 folds higher than that of conventional silica gels. Owing to the quantum increase in the adsorbate uptake, the FAM-Z01 has the potential to significantly reduce the footprint of an existing AD plant for the same output capacity. © 2014 Elsevier B.V.

  2. Hydrogen storage on high-surface-area carbon monoliths for Adsorb hydrogen Gas Vehicle

    Science.gov (United States)

    Soo, Yuchoong; Pfeifer, Peter

    2014-03-01

    Carbon briquetting can increase hydrogen volumetric storage capacity by reducing the useless void volume resulting in a better packing density. It is a robust and efficient space-filling form for an adsorbed hydrogen gas vehicle storage tank. To optimize hydrogen storage capacity, we studied three fabrication process parameters: carbon-to-binder ratio, compaction temperature, and pyrolysis atmosphere. We found that carbon-to-binder ratio and pyrolysis atmosphere have influences on gravimetric excess adsorption. Compaction temperature has large influences on gravimetric and volumetric storage capacity. We have been able to optimize these parameters for high hydrogen storage. All monolith uptakes (up to 260 bar) were measured by a custom-built, volumetric, reservoir-type instrument.

  3. Long-Life and High-Areal-Capacity Li-S Batteries Enabled by a Light-Weight Polar Host with Intrinsic Polysulfide Adsorption.

    Science.gov (United States)

    Pang, Quan; Nazar, Linda F

    2016-04-26

    Lithium-sulfur batteries are attractive electrochemical energy storage systems due to their high theoretical energy density and very high natural abundance of sulfur. However, practically, Li-S batteries suffer from short cycling life and low sulfur utilization, particularly in the case of high-sulfur-loaded cathodes. Here, we report on a light-weight nanoporous graphitic carbon nitride (high-surface-area g-C3N4) that enables a sulfur electrode with an ultralow long-term capacity fade rate of 0.04% per cycle over 1500 cycles at a practical C/2 rate. More importantly, it exhibits good high-sulfur-loading areal capacity (up to 3.5 mAh cm(-2)) with stable cell performance. We demonstrate the strong chemical interaction of g-C3N4 with polysulfides using a combination of spectroscopic experimental studies and first-principles calculations. The 53.5% concentration of accessible pyridinic nitrogen polysulfide adsorption sites is shown to be key for the greatly improved cycling performance compared to that of N-doped carbons.

  4. [Adsorption Characteristics of Norfloxacin by Biochars Derived from Reed Straw and Municipal Sludge].

    Science.gov (United States)

    Zhang, Han-yu; Wang, Zhao-wei; Gao, Jun-hong; Zhu, Jun-min; Xie, Chao-ran; Xie, Xiao-yun

    2016-02-15

    Two types of biochars were prepared by pyrolyzing reed straw and municipal sludge at the temperature of 500 degrees C. The structure and properties of biochars were characterized by BET, scanning electron microscope (SEM), energy dispersive spectroscopy (EDS) and fourier transform infrared spectroscopy ( FTIR ). The effects of pH value, adsorption time, temperature and initial concentration of norfloxacin (NOR) on the adsorption behaviors were determined by single factor experiments, which were used to preliminarily discuss adsorption mechanism. The results showed that the adsorption of NOR onto biochars derived from reed straw and municipal sludge could reach 70% and 60% of the total adsorption within 12 h, respectively; the maximum adsorption capacities of the two biochars were 2.13 mg x g(-1) (biochar derived from reed straw) and 2.09 mg x g(-1) (biochar derived from municipal sludge). The quantities of both absorptions increased with the decreasing solution pH. The two adsorption kinetics of NOR onto biochars followed the pseudo second order kinetic equations, and adsorption isotherms fitted well with the Langmuir equations. Adsorption thermodynamics parameters such as Gibbs free energy (AG), enthalpy (AH) and entropy (AS) indicated that the two adsorptions were endothermic reactions. Infrared spectroscopy analysis indicated that oxygen-containing functional groups on biochars provided NOR molecules with adsorptive sites, which facilitated the formation of hydrogen bonds between NOR and the biochars.

  5. Adsorptive removal of PPCPs by biomorphic HAP templated from cotton.

    Science.gov (United States)

    Huang, Bin; Xiong, Dan; Zhao, Tingting; He, Huan; Pan, Xuejun

    2016-01-01

    Biomorphic nano-hydroxyapatite (HAP) was fabricated by a co-precipitation method using cotton as bio-templates and employed in adsorptive removal of ofloxacin (OFL) and triclosan (TCS) that are two representative pharmaceuticals and personal care products (PPCPs). The surface area and porosity, crystal phase, functional group, morphology and micro-structure of the synthesized HAP were characterized by Brunauer-Emmett-Teller isotherm, X-ray powder diffraction, Fourier transform infrared spectroscopy, scanning electron macroscopic and transmission electron microscopy. The effects of initial pH, ionic strength, initial concentration, contact time and temperature on the removal of PPCPs were studied in a batch experiment. The adsorption of OFL and TCS was rapid and almost accomplished within 50 min. Kinetic studies indicated that the adsorption process of OFL and TCS followed the pseudo-first-order and pseudo-second-order models, respectively. The Freundlich isotherm described the OFL adsorption process well but the adsorption of TCS fitted the Langmuir isotherm better. Thermodynamics and isotherm parameters suggested that both OFL and TCS adsorption were feasible and spontaneous. Hydrogen bond and Lewis acid-base reaction may be the dominating adsorption mechanism of OFL and TCS, respectively. Compared to other adsorbents, biomorphic HAP is environmentally friendly and has the advantages of high adsorption capacity, exhibiting potential application for PPCPs removal.

  6. Adsorption of emerging contaminant metformin using graphene oxide.

    Science.gov (United States)

    Zhu, Shuai; Liu, Yun-Guo; Liu, Shao-Bo; Zeng, Guang-Ming; Jiang, Lu-Hua; Tan, Xiao-Fei; Zhou, Lu; Zeng, Wei; Li, Ting-Ting; Yang, Chun-Ping

    2017-07-01

    The occurrence of emerging contaminants in our water resources poses potential threats to the livings. Due to the poor treatment in wastewater management, treatment technologies are needed to effectively remove these products for living organism safety. In this study, Graphene oxide (GO) was tested for the first time for its capacity to remove a kind of emerging wastewater contaminants, metformin. The research was conducted by using a series of systematic adsorption and kinetic experiments. The results indicated that GO could rapidly and efficiently reduce the concentration of metformin, which could provide a solution in handling this problem. The uptake of metformin on the graphene oxide was strongly dependent on temperature, pH, ionic strength, and background electrolyte. The adsorption kinetic experiments revealed that almost 80% removal of metformin was achieved within 20 min for all the doses studied, corresponding to the relatively high k 1 (0.232 min -1 ) and k 2 (0.007 g mg -1  min -1 ) values in the kinetic models. It indicated that the highest adsorption capacity in the investigated range (q m ) of GO for metformin was at pH 6.0 and 288 K. Thermodynamic study indicated that the adsorption was a spontaneous (ΔG 0  adsorption of metformin increased when the pH values changed from 4.0 to 6.0, and decreased adsorption were observed at pH 6.0-11.0. GO still exhibited excellent adsorption capacity after several desorption/adsorption cycles. Besides, both so-called π-π interactions and hydrogen bonds might be mainly responsible for the adsorption of metformin onto GO. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Prospects for hydrogen storage in graphene.

    Science.gov (United States)

    Tozzini, Valentina; Pellegrini, Vittorio

    2013-01-07

    Hydrogen-based fuel cells are promising solutions for the efficient and clean delivery of electricity. Since hydrogen is an energy carrier, a key step for the development of a reliable hydrogen-based technology requires solving the issue of storage and transport of hydrogen. Several proposals based on the design of advanced materials such as metal hydrides and carbon structures have been made to overcome the limitations of the conventional solution of compressing or liquefying hydrogen in tanks. Nevertheless none of these systems are currently offering the required performances in terms of hydrogen storage capacity and control of adsorption/desorption processes. Therefore the problem of hydrogen storage remains so far unsolved and it continues to represent a significant bottleneck to the advancement and proliferation of fuel cell and hydrogen technologies. Recently, however, several studies on graphene, the one-atom-thick membrane of carbon atoms packed in a honeycomb lattice, have highlighted the potentialities of this material for hydrogen storage and raise new hopes for the development of an efficient solid-state hydrogen storage device. Here we review on-going efforts and studies on functionalized and nanostructured graphene for hydrogen storage and suggest possible developments for efficient storage/release of hydrogen under ambient conditions.

  8. Evaluation of the adsorption capacity of nano-graphene and nano-graphene oxide for xylene removal from air and their comparison with the standard adsorbent of activated carbon to introduce the optimized one

    Directory of Open Access Journals (Sweden)

    Akram Tabrizi

    2016-06-01

    Full Text Available Introduction: Volatile organic compounds from industrial activities are one of the most important pollutants released into the air and have adverse effects on human and environment. Therefore, they should be removed before releasing into atmosphere. The aim of the study was to evaluate xylene removal from air by nano-grapheme and nano-graphene oxide in comparison with activated carbon adsorbent. Material and Method:  After preparing adsorbents of activated carbon, nano-graphene, and nano-graphene oxide, experiments adsorption capacity in static mode (Batch were carried out in a glass vial. Some variables including contact time, the amount of adsorbent, the concentration of xylene, and the temperature were studied. Langmuir absorption isotherms were used in order to study the adsorption capacity of xylene on adsorbents. Moreover, sample analysis was done by gas chromatography with Flame Ionization Detector (GC-FID. Results: The adsorption capacities of activated carbon, nano-graphene oxide and nano-graphene for removal of xylene were obtained 349.8, 14.5, and 490 mg/g, respectively. The results of Scanning Electron Microscope (SEM for nano-graphene and nano-graphene oxide showed particle size of less than 100 nm. While, the results of Transmission Electron Microscope (TEM showed particle size of 45nm for nano-graphene and 65 nm for nano-graphene oxide. Also, X-Ray Diffraction (XRD showed cube structure of nano-adsorbents. Conclusion: In constant humidity, increase in exposure time and temperature caused an increase in the adsorption capacity. The results revealed greater adsorption capacity of xylene removal for nano-graphene compared to the activated carbon, and nano-graphene oxide.

  9. Synthesis of fungus-like MoS{sub 2} nanosheets with ultrafast adsorption capacities toward organic dyes

    Energy Technology Data Exchange (ETDEWEB)

    Song, HaoJie; You, Shengsheng [Jiangsu University, School of Materials Science and Engineering, Zhenjiang, Jiangsu (China); Jia, XiaoHua [Jiangsu University, School of Environment and Safety Engineering, Zhenjiang, Jiangsu (China)

    2015-11-15

    Fungus-like molybdenum disulfide (MoS{sub 2}) nanosheets with a thickness of a few nanometers have been successfully synthesized via one-pot hydrothermal method. The as-prepared MoS{sub 2} nanosheets with a high surface area of 106.989 m{sup 2} g{sup -1} exhibited excellent wastewater treatment performance with high removal capacities toward organic dyes. In addition, the fungus-like MoS{sub 2} nanosheets can absorb Congo red completely within 2 min. Successful access to high quality fungus-like MoS{sub 2} nanosheets will make it possible for their potential application in catalysis and other fields. (orig.)

  10. Electrocatalytic activity of a mononuclear yttrium(III)–methyl orange complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles for adsorption/desorption of hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Shafaie, Fahimeh [Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of); Hadadzadeh, Hassan, E-mail: hadad@cc.iut.ac.ir [Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of); Behnamfar, Mohammad Taghi [Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111 (Iran, Islamic Republic of); Rudbari, Hadi Amiri [Faculty of Chemistry, University of Isfahan, Isfahan, 81746-73441 (Iran, Islamic Republic of)

    2016-12-01

    A new mononuclear yttrium(III) complex, [Y(MO){sub 3}(DMF){sub 3}(H{sub 2}O){sub 2}] (where MO{sup –} is methyl orange anion (4-[(4-dimethylamino)phenyldiazenyl]benzenesulfonate)), was synthesized in an aqueous solution. The complex was characterized by elemental analysis, UV/Vis, FT-IR, and single-crystal X-ray crystallography. The yttrium oxysulfate nanoparticles (Y{sub 2}O{sub 2}SO{sub 4}) were then prepared by calcination of [Y(MO){sub 3}(DMF){sub 3}(H{sub 2}O){sub 2}]. The obtained nanoparticles were characterized by FT-IR, X-ray diffraction analysis (XRD), and field-emission scanning electron microscopy (FE-SEM). The hydrogen adsorption/desorption (H{sub ads}/H{sub des}) behavior of the Y(III) complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles was studied at a carbon paste electrode (CPE) in H{sub 2}SO{sub 4} by cyclic voltammetry (CV). The recorded voltammograms exhibited a pair of peaks corresponding to the adsorption/desorption of hydrogen for the Y(III) complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles. The results show a reversible hydrogen adsorption/desorption reaction for both compounds. The voltammograms of the nanoparticles indicate an excellent cycling stability for the adsorption/desorption of hydrogen. In addition, the linear sweep voltammetry (LSV) technique was used to investigate the electrocatalytic activity of both compounds for the hydrogen adsorption reaction. The linear voltammograms of both compounds demonstrate the excellent electrocatalytic activity for the hydrogen adsorption reaction. - Highlights: • Preparation of a new Y(III) complex and Y{sub 2}O{sub 2}SO{sub 4} nanoparticles. • Investigation of the H{sub ads}/H{sub des} reaction for both compounds by voltammetry. • Observation of two peaks corresponding to the H{sub ads}/H{sub des} in both compounds. • An excellent cycling stability for the nanoparticles in H{sub 2}SO{sub 4}.

  11. The H{sub 60}Si{sub 6}C{sub 54} heterofullerene as high-capacity hydrogen storage medium

    Energy Technology Data Exchange (ETDEWEB)

    Yong, Yongliang, E-mail: ylyong@haust.edu.cn [College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003 (China); Department of Physics, Zhejiang University, Hangzhou 310027 (China); Zhou, Qingxiao; Li, Xiaohong; Lv, Shijie [College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003 (China)

    2016-07-15

    With the great success in Si atoms doped C{sub 60} fullerene and the well-established methods for synthesis of hydrogenated carbon fullerenes, this leads naturally to wonder whether Si-doped fullerenes are possible for special applications such as hydrogen storage. Here by using first-principles calculations, we design a novel high-capacity hydrogen storage material, H{sub 60}Si{sub 6}C{sub 54} heterofullerene, and confirm its geometric stability. It is found that the H{sub 60}Si{sub 6}C{sub 54} heterofullerene has a large HOMO-LUMO gap and a high symmetry, indicating it is high chemically stable. Further, our finite temperature simulations indicate that the H{sub 60}Si{sub 6}C{sub 54} heterofullerene is thermally stable at 300 K. H{sub 2} molecules would enter into the cage from the Si-hexagon ring because of lower energy barrier. Through our calculation, a maximum of 21 H{sub 2} molecules can be stored inside the H{sub 60}Si{sub 6}C{sub 54} cage in molecular form, leading to a gravimetric density of 11.11 wt% for 21H{sub 2}@H{sub 60}Si{sub 6}C{sub 54} system, which suggests that the hydrogenated Si{sub 6}C{sub 54} heterofullerene could be suitable as a high-capacity hydrogen storage material.

  12. Open carbon frameworks - a search for optimal geometry for hydrogen storage.

    Science.gov (United States)

    Kuchta, Bogdan; Firlej, Lucyna; Mohammadhosseini, Ali; Beckner, Matthew; Romanos, Jimmy; Pfeifer, Peter

    2013-10-01

    Properties of a new class of hypothetical high-surface-area porous carbons (open carbon frameworks) have been discussed. The limits of hydrogen adsorption in these carbon porous structures have been analyzed in terms of competition between increasing surface accessible for adsorption and the lowering energy of adsorption. From an analysis of an analytical model and simulations of adsorption the physical limits of hydrogen adsorption have been defined: (i) higher storage capacities in slit-shaped pores can be obtained by fragmentation/truncation of graphene sheets into nano-metric elements which creates surface areas in excess of 2600 m(2)/g, the surface area for infinite graphene sheets; (ii) the positive influence of increasing surface area is compensated by the decreasing energy of adsorption in the carbon scaffolds of nano-metric sizes; (iii) for open carbon frameworks (OCF) built from coronene and benzene molecules with surface areas 6500 m(2) g(-1), we find an impressive excess adsorption of 75-110 g H2/kg C at 77 K, and high storage capacity of 110-150 g H2/kg C at 77 K and 100 bar; (iv) the new OCF, if synthesized and optimized, could lead to required hydrogen storage capacity for mobile applications.

  13. [Characteristics and influencing factors of trichloroethylene adsorption in different soil types].

    Science.gov (United States)

    He, Long; Qiu, Zhao-Fu; Lü, Shu-Guang; Lu, Zhi-Chang; Wang, Zhi-Li; Sui, Qian; Lin, Kuang-Fei; Liu, Yong-Di

    2012-11-01

    Adsorption plays an important role in the transport and the fate of trichloroethylene (TCE) in soil. Six types of soil, including two types of natural soil with different organic carbon content and four types of soil with the low aggregation of "soft carbon" pre-treated by hydrogen peroxide or with all organic carbon removed by high temperature ignition from the original soil, were adopted as adsorbents. The effects of parameters (organic carbon content and composition, minerals, the initial TCE concentration, solution pH, moisture content and ionic strength) on TCE adsorption capacity were examined. The results showed that the soil adsorption isotherm was non-linear within the experimental range. The TCE adsorption capacity was increased and the contribution rate of the minerals to the sorption was reduced with the increase of the organic carbon content. The adsorption of TCE in the soil was the result of the combined action of both organic carbon and minerals, in which organic carbon played a major part, whereas the role of minerals could not be neglected. As the initial TCE concentration increased, the contribution rate of the minerals to the sorption went down. The adsorption isotherm of "soft carbon" was linear, while the "hard carbon" was non-linear. Moreover, the adsorption capacity was increased by increasing the ionic strength. In contrast, neither pH nor moisture content had any influence on TCE adsorption.

  14. Adsorption of aqueous copper on peanut hulls

    Science.gov (United States)

    Davis, Kanika Octavia

    A method was established for measuring the adsorption of Cu(II) from aqueous solution to unmodified and modified peanut hulls at constant temperature and pH. Modification of the hulls was performed by oxidation with alkaline hydrogen peroxide. During the modification process, the hydrogen peroxide solubilizes the lignin component, making the surface more porous which increases the availability of binding sites, while simultaneously oxidizing the cellulose. The oxidation of alcohol groups creates more binding sites by creating functional groups such as COO-, which increases chelation to metal ions. Fourier transform infrared spectroscopy confirms delignification of the peanut hulls by the disappearance of carboxyl peaks of the modified hulls, which were originally produced from the lignin content. Although, oxidation is not fully confirmed, it is not ruled out because the expected carboxylate peak (1680 cm-1) maybe overshadowed by a broad peak due to OH bending of water adsorbed to the hulls. Hulls adsorbed copper from solutions in the concentration range of 50-1000 ppm of CuCl2. Concentrations of pre- and post-adsorption solutions were determined using inductively coupled plasma optical emission spectroscopy. The adsorption isotherms were fit to known two and three-parameter models, evaluated and the binding mechanism was inferred. Maximum surface coverage was 3.5 +/- 0.6 mg Cu2+ /g hull for unmodified hulls and 11 +/- 1 mg Cu2+/g hull for modified hulls. The adsorption for the hulls is best described by the Langmuir model, suggesting monolayer, homogeneous adsorption. With a free energy of adsorption of 10.5 +/- 0.9 kJ/mol for unmodified hulls and 14.5 +/-0.4 kJ/mol for modified hulls, the process is categorized as chemisorption for both types of hulls. The adsorption for both hulls is also described by the Redlich-Peterson model, giving beta nearer to 1 than 0, which further suggests homogeneous adsorption described by the Langmuir model. After rinsing the hulls

  15. Adsorption of ionizable organic contaminants on multi-walled carbon nanotubes with different oxygen contents

    Energy Technology Data Exchange (ETDEWEB)

    Li Xiaona; Zhao Huimin [Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Liaoning Province, Dalian 116024 (China); Quan Xie, E-mail: quanxie@dlut.edu.cn [Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Liaoning Province, Dalian 116024 (China); Chen Shuo; Zhang Yaobin; Yu Hongtao [Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Linggong Road 2, Liaoning Province, Dalian 116024 (China)

    2011-02-15

    Multi-walled carbon nanotubes (MWNTs), which are considered to be promising candidates for the adsorption of toxic organics, are released into aqueous environment with their increasing production and application. In this study, the adsorption behaviors of five structurally related ionizable organic contaminants namely perfluorooctane sulfonate (PFOS), perfluorooctanoic acid (PFOA), perfluorooctanesulfonamide (PFOSA), 2,4-dichlorophenoxyacetic acid (2,4-D) and 4-n-nonylphenol (4-NP) onto MWNTs with different oxygen contents (3.84-22.85%) were investigated. The adsorption kinetics was investigated and simulated with pseudo-second-order model. The adsorption isotherms were found to be fitted with Freundlich model and influenced by both the properties of organic chemicals and the oxygen contents of MWNTs. As adsorption capacity decreases dramatically with the increasing of oxygen contents, the MWNTs with the lowest oxygen contents possess the highest adsorption capacity among four MWNTs. For the MWNTs with the oxygen contents of 3.84%, the adsorption affinity related with hydrophobic interaction and {pi}-electron polarizability decreased in the order of 4-NP > PFOSA > PFOS > 2,4-D > PFOA. Furthermore, the adsorption characters of five contaminants were affected by solution pH and solute pK{sub a} considering electrostatic repulse force and hydrogen bonding, which showed the adsorption of MWNTs with lower oxygen content is much sensitive to solution chemistry.

  16. Adsorption of organic arsenic acids from water over functionalized metal-organic frameworks.

    Science.gov (United States)

    Sarker, Mithun; Song, Ji Yoon; Jhung, Sung Hwa

    2017-08-05

    Organic arsenic acids (OAAs) are regarded as water pollutants because of their toxicity and considerable solubility in water. Adsorption of OAAs such as phenylarsonic acid (PAA) and p-arsanilic acid (ASA) from water was investigated over functionalized (with OH groups) metal-organic framework (MOF, MIL-101), as well as over pristine MIL-101 and commercial activated carbon. The highly porous MIL-101 bearing three hydroxyl groups (MIL-101(OH)3) exhibited remarkable PAA and ASA adsorption capacities. Based on the effects of pH on PAA and ASA adsorption, hydrogen bonding was suggested as a plausible mechanism of OAA adsorption. Importantly, OAAs and MIL-101(OH)3 can be viewed as hydrogen-bond acceptors and donors, respectively. Moreover, MIL-101(OH)3 could be regenerated by acidic ethanol treatment, being a promising adsorbent for the removal of PAA and ASA from water. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. The optimization of As(V) removal over mesoporous alumina by using response surface methodology and adsorption mechanism.

    Science.gov (United States)

    Han, Caiyun; Pu, Hongping; Li, Hongying; Deng, Lian; Huang, Si; He, Sufang; Luo, Yongming

    2013-06-15

    The Box-Behnken Design of the response surface methodology was employed to optimize four most important adsorption parameters (initial arsenic concentration, pH, adsorption temperature and time) and to investigate the interactive effects of these variables on arsenic(V) adsorption capacity of mesoporous alumina (MA). According to analysis of variance (ANOVA) and response surface analyses, the experiment data were excellent fitted to the quadratic model, and the interactive influence of initial concentration and pH on As(V) adsorption capacity was highly significant. The predicted maximum adsorption capacity was about 39.06 mg/g, and the corresponding optimal parameters of adsorption process were listed as below: time 720 min, temperature 52.8 °C, initial pH 3.9 and initial concentration 130 mg/L. Based on the results of arsenate species definition, FT-IR and pH change, As(V) adsorption mechanisms were proposed as follows: (1) at pH 2.0, H₃AsO₄ and H₂AsO₄(-) were adsorbed via hydrogen bond and electrostatic interaction, respectively; (2) at pH 6.6, arsenic species (H₂AsO₄(-) and HAsO₄(2-)) were removed via adsorption and ion exchange, (3) at pH 10.0, HAsO₄(2-) was adsorbed by MA via ion exchange together with adsorption, while AsO₄(3-) was removed by ion exchange. Copyright © 2013 Elsevier B.V. All rights reserved.

  18. Final Report: Metal Perhydrides for Hydrogen Storage

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, J-Y.; Shi, S.; Hackney, S.; Swenson, D.; Hu, Y.

    2011-07-26

    Hydrogen is a promising energy source for the future economy due to its environmental friendliness. One of the important obstacles for the utilization of hydrogen as a fuel source for applications such as fuel cells is the storage of hydrogen. In the infrastructure of the expected hydrogen economy, hydrogen storage is one of the key enabling technologies. Although hydrogen possesses the highest gravimetric energy content (142 KJ/g) of all fuels, its volumetric energy density (8 MJ/L) is very low. It is desired to increase the volumetric energy density of hydrogen in a system to satisfy various applications. Research on hydrogen storage has been pursed for many years. Various storage technologies, including liquefaction, compression, metal hydride, chemical hydride, and adsorption, have been examined. Liquefaction and high pressure compression are not desired due to concerns related to complicated devices, high energy cost and safety. Metal hydrides and chemical hydrides have high gravimetric and volumetric energy densities but encounter issues because high temperature is required for the release of hydrogen, due to the strong bonding of hydrogen in the compounds. Reversibility of hydrogen loading and unloading is another concern. Adsorption of hydrogen on high surface area sorbents such as activated carbon and organic metal frameworks does not have the reversibility problem. But on the other hand, the weak force (primarily the van der Waals force) between hydrogen and the sorbent yields a very small amount of adsorption capacity at ambient temperature. Significant storage capacity can only be achieved at low temperatures such as 77K. The use of liquid nitrogen in a hydrogen storage system is not practical. Perhydrides are proposed as novel hydrogen storage materials that may overcome barriers slowing advances to a hydrogen fuel economy. In conventional hydrides, e.g. metal hydrides, the number of hydrogen atoms equals the total valence of the metal ions. One Li

  19. Adsorption of cobalt ions from waste water on activated Saudi clays

    Science.gov (United States)

    Al-Jlil, Saad A.

    2017-03-01

    The aim of this work was to remove the Cobalt ions from wastewater by three types of Saudi clay. These were collected from Tabbuk city (Tabbuk clay), Khiber city (Khiber clay), and Bahhah city (Bahhah clay). The paper also examined the effect of different activators on the enhancement of adsorption capacity of clays for cobalt ions. The results showed minor enhancement in the adsorption capacities of cobalt ions on three types of clays activated by acid treatment. The adsorption capacity of clays improved particularly for Tabbuk clay when treated with hydrogen peroxide as an activator. The adsorption capacity increased from 3.94 to 12.9 mg/g for the untreated and treated Tabbuk clay, respectively. Also, the adsorption capacity of Bahhah clay increased by activating with sodium chloride from 3.44 to 12.55 mg/g for untreated and treated sample, respectively. The equilibrium adsorption data were correlated using five equilibrium equations, namely, Langmuir, Freundlich, Langmuir-Freundlich, BET, and Toth isotherm equations. Langmuir isotherm agreed well with the experimental data of Khiber and Bahhah clay, while Freundlich model and Langmuir-Freundlich model fitted well with the experimental data of Tabbuk and Bahhah clay activated by NaCl. The results showed that Freundlich model fitted well with the experimental data of Tabbuk clay when activated by H2O2 and H2SO4. Finally, the BET model did not describe the experimental data well for the three types of clay after activation.

  20. Shape-dependent hydrogen-storage properties in Pd nanocrystals: which does hydrogen prefer, octahedron (111) or cube (100)?

    Science.gov (United States)

    Li, Guangqin; Kobayashi, Hirokazu; Dekura, Shun; Ikeda, Ryuichi; Kubota, Yoshiki; Kato, Kenichi; Takata, Masaki; Yamamoto, Tomokazu; Matsumura, Syo; Kitagawa, Hiroshi

    2014-07-23

    Pd octahedrons and cubes enclosed by {111} and {100} facets, respectively, have been synthesized for investigation of the shape effect on hydrogen-absorption properties. Hydrogen-storage properties were investigated using in situ powder X-ray diffraction, in situ solid-state (2)H NMR and hydrogen pressure-composition isotherm measurements. With these measurements, it was found that the exposed facets do not affect hydrogen-storage capacity; however, they significantly affect the absorption speed, with octahedral nanocrystals showing the faster response. The heat of adsorption of hydrogen and the hydrogen diffusion pathway were suggested to be dominant factors for hydrogen-absorption speed. Furthermore, in situ solid-state (2)H NMR detected for the first time the state of (2)H in a solid-solution (Pd + H) phase of Pd nanocrystals at rt.

  1. Organic silicon compounds anf hydrogen sulfide removal from biogas by mineral and adsorbent

    Science.gov (United States)

    Choi, J.

    2015-12-01

    Biogas utilized for energy production needs to be free from organic silicon compounds and hydrogen sulfide , as their burning has damaging effects on utilities and humans; organic silicon compounds and hydrogen sulfide can be found in biogas produced from biomass wastes, due to their massive industrial use in synthetic product,such as cosmetics, detergents and paints.Siloxanes and hydrogen sulfide removal from biogas can be carried out by various methods (Ajhar et al., 2010); aim of the present work is to find a single practical andeconomic way to drastically and simultaneously reduce both hydrogen sulfide and the siloxanes concentration to less than 1 ppm. Some commercial activated carbons previously selected (Monteleoneet al., 2011) as being effective in hydrogen sulfide up taking have been tested in an adsorption measurement apparatus, by flowing both hydrogen sulphide and volatile siloxane (Decamethycyclopentasiloxane or D5) in a nitrogen stream,typically 25-300 ppm D5 over N2, through an clay minerals, Fe oxides and Silica; the adsorption process was analyzed by varying some experimental parameters (concentration, grain size, bed height). The best silica shows an adsorption capacity of 0.2 g D5 per gram of silica. The next thermo gravimetric analysis (TGA) confirms the capacity data obtained experimentally by the breakthrough curve tests.The capacity results depend on D5 and hydrogen sulphide concentrations. A regenerative silica process is then carried out byheating the silica bed up to 200 ° C and flushing out the adsorbed D5 and hydrogen sulphide samples in a nitrogen stream in athree step heating procedure up to 200 ° C. The adsorption capacity is observed to degrade after cyclingthe samples through several adsorption-desorption cycles.

  2. Ice XVII as a Novel Material for Hydrogen Storage

    Directory of Open Access Journals (Sweden)

    Leonardo del Rosso

    2017-02-01

    Full Text Available Hydrogen storage is one of the most addressed issues in the green-economy field. The latest-discovered form of ice (XVII, obtained by application of an annealing treatment to a H 2 -filled ice sample in the C 0 -phase, could be inserted in the energy-storage context due to its surprising capacity of hydrogen physisorption, when exposed to even modest pressure (few mbars at temperature below 40 K, and desorption, when a thermal treatment is applied. In this work, we investigate quantitatively the adsorption properties of this simple material by means of spectroscopic and volumetric data, deriving its gravimetric and volumetric capacities as a function of the thermodynamic parameters, and calculating the usable capacity in isothermal conditions. The comparison of ice XVII with materials with a similar mechanism of hydrogen adsorption like metal-organic frameworks shows interesting performances of ice XVII in terms of hydrogen content, operating temperature and kinetics of adsorption-desorption. Any application of this material to realistic hydrogen tanks should take into account the thermodynamic limit of metastability of ice XVII, i.e., temperatures below about 130 K.

  3. Study on Hydrogen Interaction with Graphene, Graphene Hydroxide, and Lithiated Graphene

    Science.gov (United States)

    Adak, S.; Acatrinei, A. I.; Daemen, L. L.; Estes, B.; Hartl, M. H.; Larese, J. Z.

    2013-03-01

    Neutron vibrational spectroscopy, together with adsorption isotherm measurements, has been employed to investigate interaction of hydrogen with graphene, hydroxylated graphene, and lithium incorporated graphene. The adsorption studies of hydrogen on these materials indicate varying degrees of hydrogen storage capacity. Graphene is found to have significantly higher hydrogen uptake than graphite and graphite oxide. Neutron vibrational spectroscopy provides direct information concerning hydrogen dynamics including the occurrence of the rotational mode at 119 cm-1; slightly below the free rotor position observed for H2 rotation on graphite. We have also explored how the interaction of hydrogen changes when hydroxyl groups are attached onto the graphene surface and when lithium is incorporated into graphene. The outcome of these studies will also be discussed.

  4. Characterisation of porous hydrogen storage materials: carbons, zeolites, MOFs and PIMs.

    Science.gov (United States)

    Tedds, Steven; Walton, Allan; Broom, Darren P; Book, David

    2011-01-01

    Porous materials adsorb H2 through physisorption, a process which typically has a rather low enthalpy of adsorption (e.g. ca. 4 to 7 kJ mol(-1) for MOFs), thus requiring cryogenic temperatures for hydrogen storage. In this paper, we consider some of the issues associated with the accurate characterisation of the hydrogen adsorption properties of microporous materials. We present comparative gravimetric hydrogen sorption data over a range of temperatures for different microporous materials including an activated carbon, a zeolite, two MOFs and a microporous organic polymer. Hydrogen adsorption isotherms were used to calculate the enthalpy of adsorption as a function of hydrogen uptake, and to monitor the temperature dependence of the uptake of hydrogen. Under the conditions investigated, it was found that the Tóth equation provided better fits to the absolute isotherms compared to the Sips (Langmuir-Freundlich) equation at low pressures, whereas it appeared to overestimate the maximum saturation capacity. The isosteric enthalpy of adsorption was calculated by either: fitting the Sips and Tóth equations to the adsorption isotherms and then applying the Clausius-Clapeyron equation; or by using a multiparameter Virial-type adsorption isotherm equation. It was found that the calculated enthalpy of adsorption depended strongly upon the method employed and the temperature and pressure range used. It is shown that a usable capacity can be calculated from the variable temperature isotherms for all materials by defining a working pressure range (e.g. 2 to 15 bar) over which the material will be used.

  5. Adsorption behavior and mechanism of perfluorinated compounds on various adsorbents--a review.

    Science.gov (United States)

    Du, Ziwen; Deng, Shubo; Bei, Yue; Huang, Qian; Wang, Bin; Huang, Jun; Yu, Gang

    2014-06-15

    Perfluorinated compounds (PFCs) have drawn great attention recently due to their wide distribution in aquatic environments and potential toxic to animals and human beings. Adsorption not only is an effective technology to remove PFCs from water or wastewater, but also affects PFC distribution at solid-liquid interfaces and their fate in aquatic environments. This article reviews the adsorption behavior of different PFCs (mainly perfluorooctane sulfonate and perfluorooctanoate) on various adsorptive materials. Some effective adsorbents are introduced in detail in terms of their preparation, characteristics, effects of solution chemistry and PFC properties on adsorption. Adsorption mechanisms of PFCs on different adsorbents are summarized, and various interactions including electrostatic interaction, hydrophobic interaction, ligand exchange, and hydrogen bond are fully reviewed. The adsorbents with amine groups generally have high adsorption capacity for PFCs, and formation of micelles/hemi-micelles plays an important role in achieving high adsorption capacity of perfluorinated surfactants on some porous adsorbents. Hydrophobic interaction is mainly responsible for PFC adsorption, but the difference between PFCs and traditional hydrocarbons has not clearly clarified. This review paper would be helpful for the preparation of effective adsorbents for PFC removal and understanding interfacial process of PFCs during their transport and fate in aquatic environments. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Nanoporous polymers for hydrogen storage.

    Science.gov (United States)

    Germain, Jonathan; Fréchet, Jean M J; Svec, Frantisek

    2009-05-01

    The design of hydrogen storage materials is one of the principal challenges that must be met before the development of a hydrogen economy. While hydrogen has a large specific energy, its volumetric energy density is so low as to require development of materials that can store and release it when needed. While much of the research on hydrogen storage focuses on metal hydrides, these materials are currently limited by slow kinetics and energy inefficiency. Nanostructured materials with high surface areas are actively being developed as another option. These materials avoid some of the kinetic and thermodynamic drawbacks of metal hydrides and other reactive methods of storing hydrogen. In this work, progress towards hydrogen storage with nanoporous materials in general and porous organic polymers in particular is critically reviewed. Mechanisms of formation for crosslinked polymers, hypercrosslinked polymers, polymers of intrinsic microporosity, and covalent organic frameworks are discussed. Strategies for controlling hydrogen storage capacity and adsorption enthalpy via manipulation of surface area, pore size, and pore volume are discussed in detail.

  7. Carbon nanotube materials from hydrogen storage

    Energy Technology Data Exchange (ETDEWEB)

    Dillon, A.C.; Bekkedahl, T.A.; Cahill, A.F. [National Renewable Energy Laboratory, Golden, CO (United States)

    1995-09-01

    The lack of convenient and cost-effective hydrogen storage is a major impediment to wide scale use of hydrogen in the United States energy economy. Improvements in the energy densities of hydrogen storage systems, reductions in cost, and increased compatibility with available and forecasted systems are required before viable hydrogen energy use pathways can be established. Carbon-based hydrogen adsorption materials hold particular promise for meeting and exceeding the U.S. Department of Energy hydrogen storage energy density targets for transportation if concurrent increases in hydrogen storage capacity and carbon density can be achieved. These two goals are normally in conflict for conventional porous materials, but may be reconciled by the design and synthesis of new adsorbent materials with tailored pore size distributions and minimal macroporosity. Carbon nanotubes offer the possibility to explore new designs for adsorbents because they can be fabricated with small size distributions, and naturally tend to self-assemble by van der Waals forces. This year we report heats of adsorption for hydrogen on nanotube materials that are 2 and 3 times greater than for hydrogen on activated carbon. The hydrogen which is most strongly bound to these materials remains on the carbon surface to temperatures greater than 285 K. These results suggest that nanocapillary forces are active in stabilizing hydrogen on the surfaces of carbon nanotubes, and that optimization of the adsorbent will lead to effective storage at higher temperatures. In this paper we will also report on our activities which are targeted at understanding and optimizing the nucleation and growth of single wall nanotubes. These experiments were made possible by the development of a unique feedback control circuit which stabilized the plasma-arc during a synthesis run.

  8. Hydrogen storage by adsorption on activated carbon: investigation of the thermal effects during the charging process; Stockage de l'hydrogene par adsorption sur charbon actif: etude des effets thermiques lors de la charge dynamique d'un reservoir a lit fixe adsorbant

    Energy Technology Data Exchange (ETDEWEB)

    Hermosilla-Lara, G

    2007-02-15

    This work presents an experimental and numerical investigation of the thermal effects occurring during the charge of adsorbent fixed bed tank. The influence of these thermal effects, which result from the exothermal character of the adsorption process and the pressure forces work, on the storage capacity is specially analysed. An experimental setup allowing the dynamic measurements of the temperature and pressure profiles has been used. Then the numerical protocol with the Fluent software, has been validated by comparison of the simulated pressure, flow rate and temperature fields in the tank with the results obtained from an experimental investigation carried out the dynamic storage. Several predictive simulations have been carried out in order to study the effect of the boundary conditions, as the wall temperature or effective thermal conductivity of the porous bed, on the storage capacity of the reservoir. We searched the optimal geometry of an interbed thermal dissipator for a given industrial tank. To do this we made vary the H/L ratio, which represents the ratio of the height of an elementary stage and the total length of the tank. We could determine an optimal geometry which corresponds to the value 1/3 of the ratio H/L. From this optimum we studied the effect of five additional cooling tubes on the tank storage capacity. The stored mass is 15 % higher than that obtained without these tubes. (author)

  9. A comparative computational study on hydrogen adsorption on the Ag(+), Cu(+), Mg(2+), Cd(2+), and Zn(2+) cationic sites in zeolites.

    Science.gov (United States)

    Kozyra, Paweł; Piskorz, Witold

    2016-05-14

    In this article the interaction between H2 and Ag(+), Cu(+), Mg(2+), Cd(2+), and Zn(2+) cations in cluster models of several sizes has been studied computationally. Depending on the changes imposed by the adsorption process on the H2 molecule the activation can vary in a wide range - from only slight weakening of the H-H bond to complete dissociation of the H2 molecule. The NOCV (Natural Orbitals for Chemical Valence) analysis allowed for decomposition of the electron density distortion into contributions easier for interpretation. Three essential factors have been identified (i-iii). In the case of bare cations the main contribution is a donation from σH2 to the cation (i). When a zeolite framework surrounding the cation is introduced, it hinders σ-donation and enhances π-backdonation from the cation to the antibonding orbital of the molecule (ii). For Cu(i) and Ag(i) sites π-backdonation becomes dominant, while for Mg(ii), Cd(ii), and Zn(ii) cations, the σ-donation, albeit diminished, still remains a dominant contribution. Calculations showed that the localization and coordination of Zn(ii) have crucial influence on its interaction with H2. We identified a Zn(2+) position at which the H2 molecule dissociates - here the interaction between H2 and oxygen framework (iii) plays a crucial role. Based on the calculations the mechanism of H2 transformation has been proposed. Upon heterolytic dissociation of H2 the Zn(0) moiety and two OH groups can be formed. Eventually, in two elementary steps, the H2 molecule can be restored. In this case, the ability of the site to activate/dissociate hydrogen is caused by the low coordination number of the zinc cation and the geometry of the site which allows positively charged H2 to interact with framework oxygen what enhances the formation of OH and Z-O-(ZnH)(+) groups.

  10. Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

    Directory of Open Access Journals (Sweden)

    Tingting Liu

    2017-12-01

    Full Text Available The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine β12-borophene/H2 and Li-β12-borophene/H2 systems are discussed in detail. The results show that H2 is dissociated into Two H atoms that are then chemisorbed on β12-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of β12-borophene. Our numerical calculation shows that Li-β12-borophene system can adsorb up to 7 H2 molecules; while 2Li-β12-borophene system can adsorb up to 14 H2 molecules and the hydrogen storage capacity up to 10.85 wt %.

  11. Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study.

    Science.gov (United States)

    Liu, Tingting; Chen, Yuhong; Wang, Haifeng; Zhang, Meiling; Yuan, Lihua; Zhang, Cairong

    2017-12-07

    The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine β12-borophene/H₂ and Li-β12-borophene/H₂ systems are discussed in detail. The results show that H₂ is dissociated into Two H atoms that are then chemisorbed on β12-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of β12-borophene. Our numerical calculation shows that Li-β12-borophene system can adsorb up to 7 H₂ molecules; while 2Li-β12-borophene system can adsorb up to 14 H₂ molecules and the hydrogen storage capacity up to 10.85 wt %.

  12. Investigation of mono/competitive adsorption of environmentally relevant ionized weak acids on graphite: impact of molecular properties and thermodynamics.

    Science.gov (United States)

    Moustafa, Ahmed M A; McPhedran, Kerry N; Moreira, Jesús; Gamal El-Din, Mohamed

    2014-12-16

    The thermodynamics of adsorption and competitive interactions of five weak acids on a graphite surface was assessed in alkaline solutions. Adsorption of the acids in mono- and multicompound solutions followed their Freundlich isotherms which suggest a diversity of graphite adsorption sites as confirmed by the presence of carboxylic and phenolic groups observed on graphite surfaces. Thermodynamic calculations assigned the formation of the negatively charged assisted hydrogen bond (-CAHB) between ionized solutes and adsorbent surface groups as the possible adsorption mechanism. However, the similar pKa values of current acids resulted in comparable free energies for -CAHB formation (ΔG(-CAHB)) being less than solvation free energies (ΔGSolv). Thus, additional ΔG is supplemented by increased hydrophobicity due to proton exchange of ionized acids with water (ΔΔG Hydrophobicity). Adsorption capacities and competition coefficients indicated that ΔΔG Hydrophobicity values depend on the neutral and ionized acid Kow. Competitive adsorption implies that multilayer adsorption may occur via hydrophobic bonding with the CH3 ends of the self-assembled layer which affects the acid adsorption capacities in mixtures as compared to monocompound solutions. The determination of adsorption mechanisms will assist in understanding of the fate and bioavailability of emerging and classical weak acids released into natural waters.

  13. In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface.

    Science.gov (United States)

    Feng, Hongru; Lin, Yuan; Sun, Yuzhen; Cao, Huiming; Fu, Jianjie; Gao, Ke; Zhang, Aiqian

    2017-05-01

    Short chain perfluorinated sulfonic acids (PFSAs) that were introduced as alternatives for perfluorooctane sulfonic acid (PFOS) have been widely produced and used. However, few studies have investigated the environmental process of short chain PFSAs, and the related adsorption mechanisms still need to be uncovered. The water-oxide interface is one of the major environmental interfaces that plays an important role in affecting the adsorption behaviour and transport potential of the environmental pollutant. In this study, we performed molecular dynamics simulations and quantum chemistry calculations to investigate the adsorption mechanisms of five PFSAs and their adsorption on hydrated hematite surface as well. Different to the vertical configuration reported for PFOS on titanium oxide, all PFSAs share the same adsorption configuration as the long carbon chains parallel to the surface. The formation of hydrogen bonds between F and inter-surface H helps to stabilize the unique configuration. As a result, the sorption capacity increases with increasing C-F chain length. Moreover, both calculated adsorption energy and partial density of states (PDOS) analysis demonstrate a PFSAs adsorption mechanism in between physical and chemical adsorption because the hydrogen bonds formed by the overlap of F (p) orbital and H (s) orbital are weak intermolecular interactions while the physical adsorption are mainly ascribed to the electrostatic interactions. This massive calculation provides a new insight into the pollutant adsorption behaviour, and in particular, may help to evaluate the environmental influence of pollutants. Copyright © 2017. Published by Elsevier Ltd.

  14. Study of sulfur dioxide adsorption on Y zeolite

    Directory of Open Access Journals (Sweden)

    IOAN SANDULESCU

    2004-07-01

    Full Text Available Sulfur dioxide adsorptive properties of Y zeolite, the structure of which was confirmed by XRD, were investigated at temperatures within the 25–200 ºC range and sulfur dioxide concentrations between 0.9 to 6 % (vol./vol.. It was found that this sorbent possesses a relatively high adsorption capacity. The Y zeolite did not lose its activity during 20 adsorption-desorption-regeneration cycles. The manner in which sulfur dioxide is adsorbed on Y type zeolite was also investigated by analyzing the sample with and without adsorbed SO2, using IR spectroscopy, as well as total and Lewis acidity measurements. The sulfur dioxide molecule is probably adsorbed by hydrogen bonding to one or two conveniently positioned surface hydroxyl groups.

  15. Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yu-Juan [School of Materials Science and Engineering, University of Science and Technology Beijing, 100083 Beijing (China); Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China); Lan, Jian-Hui; Wang, Lin; Wu, Qun-Yan; Wang, Cong-Zhi; Bo, Tao [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China); Chai, Zhi-Fang [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China); School of Radiological & Interdisciplinary Sciences and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, 215123 Suzhou (China); Shi, Wei-Qun, E-mail: shiwq@ihep.ac.cn [Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049 Beijing (China)

    2016-05-05

    Highlights: • Ti{sub 3}C{sub 2}(OH){sub 2} is firstly predicted to be an effective adsorbent for uranyl ions. • The bidentate coordination is energetically more favorable. • The uranyl ion prefers to bind with the deprotonated O adsorption site. • Chemical interaction and hydrogen bonds contribute to the adsorption mechanism. • The theoretical adsorption capacity can approach 595.3 mg/g. - Abstract: In this work, hydroxylated titanium carbide Ti{sub 3}C{sub 2}(OH){sub 2}, a representative of the two-dimensional transition metal carbides, has been predicted to be an effective adsorbent for uranyl ions in aqueous environments for the first time using density functional theory simulations. The calculations revealed that the uranyl ion can strongly bind with Ti{sub 3}C{sub 2}(OH){sub 2} nanosheet in aqueous solution regardless of the presence of anionic ligands such as OH{sup −}, Cl{sup −} and NO{sub 3}{sup −}. The bidentate coordination of uranyl to the surface is energetically more favorable than other adsorption configurations, and the uranyl ion prefers to bind with the deprotonated O adsorption site rather than the protonated one on the hydroxylated surface. During the adsorption process, the chemical adsorption as well as the formation of hydrogen bonds is the dominant factor.

  16. Scale-up activation of carbon fibres for hydrogen storage

    Energy Technology Data Exchange (ETDEWEB)

    Kunowsky, M.; Marco-Lozar, J.P.; Cazorla-Amoros, D.; Linares-Solano, A. [Grupo de Materiales Carbonosos y Medio Ambiente, Departamento de Quimica Inorganica, Universidad de Alicante, Ap. 99, E-03080 Alicante (Spain)

    2010-03-15

    In a previous study, we investigated, at a laboratory scale, the chemical activation of two different carbon fibres (CF), their porosity characterization, and their optimization for hydrogen storage. In the present work, this study is extended to: (i) a larger range of KOH activated carbon fibres, (ii) a larger range of hydrogen adsorption measurements at different temperatures and pressures (i.e. at room temperature, up to 20 MPa, and at 77 K, up to 4 MPa), and (iii) a scaling-up activation approach in which the obtained activated carbon fibres (ACF) are compared with those from laboratory-scale activation. The prepared samples cover a large range of porosities, which is found to govern their ability for hydrogen adsorption. The hydrogen uptake capacities of all the prepared samples have been analysed both in volumetric and in gravimetric bases. Thus, maximum adsorption capacities of around 5 wt% are obtained at 77 K, and 1.1 wt% at room temperature, respectively. The packing densities of the materials have been measured, turning out to play an important role in order to estimate the total storage capacity of a tank volume. Maximum values of 17.4 g l{sup -1} at 298 K, and 38.6 g l{sup -1} at 77 K were obtained. (author)

  17. Molecular adsorption of NH3 on MgO(001) and hydrogen abstraction from NH3 on gaseous LiO and Li-doped MgO(001). A computational study

    Science.gov (United States)

    Børve, Knut J.

    1992-04-01

    Accurate ab initio quantum-mechanical calculations are presented for the molecular and dissociative adsorption of ammonia on the pure and Li-doped MgO(001) surface, and also for the hydrogen abstraction from ammonia on gas-phase LiO. The surface is described in terms of embedded clusters. In its most stable physisorbed state the ammonia is found to be doubly coordinated, with the electrostatic attraction to a cation being the important feature for bonding. Heterolytic dissociation of the N-H bond is neither found to be feasible on the pure MgO(001) surface nor on the Li-doped surface. Likewise, no hydrogen abstraction from ammonia takes place on the perfect (001) surface. On the Li-doped surface, partial optimization of the transition state renders a low reaction barrier of 7 kcal/mol for the dissociative adsorption of ammonia. The gas-phase hydrogen abstraction starting from free reactants may take place with no barrier to a product LiOH-NH2 complex. However, the reactants may be trapped in a stable complex in which ammonia is doubly coordinated to the oxide, and from this state the reaction barrier is 13 kcal/mol. The end-on abstraction, having as products gas-phase LiOH and NH2, has a barrier of 11 kcal/mol.

  18. Hydrogen storage in engineered carbon nanospaces.

    Science.gov (United States)

    Burress, Jacob; Kraus, Michael; Beckner, Matt; Cepel, Raina; Suppes, Galen; Wexler, Carlos; Pfeifer, Peter

    2009-05-20

    It is shown how appropriately engineered nanoporous carbons provide materials for reversible hydrogen storage, based on physisorption, with exceptional storage capacities (approximately 80 g H2/kg carbon, approximately 50 g H2/liter carbon, at 50 bar and 77 K). Nanopores generate high storage capacities (a) by having high surface area to volume ratios, and (b) by hosting deep potential wells through overlapping substrate potentials from opposite pore walls, giving rise to a binding energy nearly twice the binding energy in wide pores. Experimental case studies are presented with surface areas as high as 3100 m(2) g(-1), in which 40% of all surface sites reside in pores of width approximately 0.7 nm and binding energy approximately 9 kJ mol(-1), and 60% of sites in pores of width>1.0 nm and binding energy approximately 5 kJ mol(-1). The findings, including the prevalence of just two distinct binding energies, are in excellent agreement with results from molecular dynamics simulations. It is also shown, from statistical mechanical models, that one can experimentally distinguish between the situation in which molecules do (mobile adsorption) and do not (localized adsorption) move parallel to the surface, how such lateral dynamics affects the hydrogen storage capacity, and how the two situations are controlled by the vibrational frequencies of adsorbed hydrogen molecules parallel and perpendicular to the surface: in the samples presented, adsorption is mobile at 293 K, and localized at 77 K. These findings make a strong case for it being possible to significantly increase hydrogen storage capacities in nanoporous carbons by suitable engineering of the nanopore space.

  19. Hydrogen bonding effects in adsorption of water-alcohol mixtures in zeolites and the consequences for the characteristics of the Maxwell-Stefan diffusivities

    NARCIS (Netherlands)

    Krishna, R.; van Baten, J.M.

    2010-01-01

    This work highlights a variety of peculiar characteristics of adsorption and diffusion of polar molecules such as water, methanol and ethanol in zeolites. These peculiarities arc investigated with the aid of configurational-bias Monte Carlo (CBMC) simulations of adsorption isotherms, and molecular

  20. Fabrication of one-dimensional mesoporous {alpha}-Fe{sub 2}O{sub 3} nanostructure via self-sacrificial template and its enhanced Cr(VI) adsorption capacity

    Energy Technology Data Exchange (ETDEWEB)

    Jia Zhigang, E-mail: zjchemyue@126.com [School of Chemistry and Chemical Engineering, Anhui University of Technology, No. 59 Hudong Road, Ma' anshan 243002, Anhui Province (China); Wang Qiuze; Ren Daping; Zhu Rongsun [School of Chemistry and Chemical Engineering, Anhui University of Technology, No. 59 Hudong Road, Ma' anshan 243002, Anhui Province (China)

    2013-01-01

    Highlights: Black-Right-Pointing-Pointer The growth mechanism of {alpha}-FeC{sub 2}O{sub 4} micro/nanorods was investigated in detail. Black-Right-Pointing-Pointer The mesoporous {alpha}-Fe{sub 2}O{sub 3} micro/nanorods were prepared through {alpha}-FeC{sub 2}O{sub 4} template. Black-Right-Pointing-Pointer Mesoporous {alpha}-Fe{sub 2}O{sub 3} micro/nanorods displayed excellent adsorption property for Cr(VI). Black-Right-Pointing-Pointer The adsorption data for Cr(VI) fit well with the Langmuir adsorption isotherms. Black-Right-Pointing-Pointer The adsorption process can be explained by the pseudo-second order kinetic model. - Abstract: In the present study, the mesoporous {alpha}-Fe{sub 2}O{sub 3} nanorods have been prepared through self-sacrificial template route, which {alpha}-FeC{sub 2}O{sub 4} rodlike precursor is employed as template. The growth mechanism of {alpha}-FeC{sub 2}O{sub 4} rodlike precursor is investigated on the basis of a series of scanning electron microscopy (SEM) and X-ray powder diffraction (XRD) characterization of the products obtained at different durations. Transmission electron micrograph (TEM) observations together with nitrogen adsorption-desorption measurement for the mesoporous {alpha}-Fe{sub 2}O{sub 3} nanorods show the formation of mesoporous nanostructure with an average pore size of 4.6 nm and a surface area of 124.6 m{sup 2}/g. One-dimensional mesoporous {alpha}-Fe{sub 2}O{sub 3} nanostructures are employed as adsorbent to remove Cr(VI) from aqueous solution. The kinetic study and adsorption isotherm are examined in batch experiments. The kinetic process is described by a pseudo-second-order rate model very well. The adsorption data fits well to the Langmuir model. The maximum adsorption capacity of Cr(VI) uptake on the adsorbent is 22.72 mg/g at 25 Degree-Sign C.

  1. Direct experimental evidence for a negative heat capacity in the liquid-to-gas like phase transition in hydrogen cluster ions backbending of the caloric curve

    CERN Document Server

    Gobet, F; Carré, M; Farizon, B; Farizon, M; Gaillard, M J; Maerk, T D; Scheier, P

    2002-01-01

    By (i) selecting specific decay reactions in high energy collisions (60 keV/amu) of hydrogen cluster ions with a helium target (utilizing event-by-event data of a recently developed multi-coincidence experiment) and by (ii) deriving corresponding temperatures for these microcanonical cluster ensembles (analyzing the respective fragment distributions) we are able to construct caloric curves for ii sub 3 sup + (ii sub 2) sub m cluster ions (6 <= m <= 14). All individual curves and the mean of these curves show a backbending in the plateau region thus constituting direct evidence for a negative microcanonical heat capacity in the liquid-to-gas like transition of these finite systems.

  2. Outlook and challenges for hydrogen storage in nanoporous materials

    Science.gov (United States)

    Broom, D. P.; Webb, C. J.; Hurst, K. E.; Parilla, P. A.; Gennett, T.; Brown, C. M.; Zacharia, R.; Tylianakis, E.; Klontzas, E.; Froudakis, G. E.; Steriotis, Th. A.; Trikalitis, P. N.; Anton, D. L.; Hardy, B.; Tamburello, D.; Corgnale, C.; van Hassel, B. A.; Cossement, D.; Chahine, R.; Hirscher, M.

    2016-03-01

    Considerable progress has been made recently in the use of nanoporous materials for hydrogen storage. In this article, the current status of the field and future challenges are discussed, ranging from important open fundamental questions, such as the density and volume of the adsorbed phase and its relationship to overall storage capacity, to the development of new functional materials and complete storage system design. With regard to fundamentals, the use of neutron scattering to study adsorbed H2, suitable adsorption isotherm equations, and the accurate computational modelling and simulation of H2 adsorption are discussed. The new materials covered include flexible metal-organic frameworks, core-shell materials, and porous organic cage compounds. The article concludes with a discussion of the experimental investigation of real adsorptive hydrogen storage tanks, the improvement in the thermal conductivity of storage beds, and new storage system concepts and designs.

  3. Enhancement of the adsorption capacity of the light-weight expanded clay aggregate surface for the metronidazole antibiotic by coating with MgO nanoparticles: Studies on the kinetic, isotherm, and effects of environmental parameters.

    Science.gov (United States)

    Kalhori, Ebrahim Mohammadi; Al-Musawi, Tariq J; Ghahramani, Esmaeil; Kazemian, Hossein; Zarrabi, Mansur

    2017-05-01

    The synthesized MgO nanoparticles were used to coat the light-weight expanded clay aggregates (LECA) and as a metronidazole (MNZ) adsorbent. X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Fourier-transformed infrared (FTIR) techniques were employed to study the surface morphology and characteristics of the adsorbents. MgO/LECA clearly revealed the advantages of the nanocomposite particles, showing high specific surface area (76.12 m2/g), significant adsorption sites and functional groups. Between pH 5 and 9, the MNZ sorption was not significantly affected. Kinetic studies revealed that the MNZ adsorption closely followed the Avrami model, with no dominant process controlling the sorption rate. The study of the effects of foreign ions revealed that the addition of carbonate raised the MNZ removal efficiency of LECA by 8% and the total removal of MNZ by MgO/LECA. Furthermore, nitrate and hardness only marginally influenced the MNZ removal efficiency and their effects can be ranked in the order of carbonate>nitrate>hardness. The isotherm adsorption of MNZ was best fitted with the Langmuir model enlighten the monolayer MNZ adsorption on the homogeneous LECA and MgO/LECA surfaces. The maximum adsorption capacity under optimum conditions was enhanced from 56.31 to 84.55 mg/g for LECA and MgO/LECA, respectively. These findings demonstrated that the MgO/LECA nanocomposite showed potential as an efficient adsorbent for MNZ removal. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. Adsorption and correlations of selected aromatic compounds on a KOH-activated carbon with large surface area.

    Science.gov (United States)

    Yang, Kun; Zhu, Lianghong; Yang, Jingjing; Lin, Daohui

    2017-10-17

    Knowledge of adsorption mechanism and behavior of organic compounds by KOH-activated carbons (KOH-ACs) from wastewater is crucial to its environmental application in wastewater treatment as adsorbent. A superior adsorbent, KOH-activated carbon (KOH-AC), with large surface area (3143m2/g), total pore volume of 2.03cm3/g, relatively low micropore fraction of 53.2%, and having adsorption capacities of organic compounds up to >1000mg/g, was prepared. It is an adsorbent significantly different with common ACs because the molecular sieving effect, widely observed for common ACs, is insignificant for KOH-AC. This difference could be attributed to the lower micropore fraction of KOH-AC than common ACs. A negative relationship of adsorption capacity of 25 aromatic compounds (including phenols, anilines, nitrobenzenes and polycyclic aromatic hydrocarbons) with chemical melting point was observed, suggesting that adsorption is dependent on the packing efficiency and stacking density of molecules on KOH-AC. A linear solvation energy relationships of adsorption affinity of 25 aromatic compounds with solute solvatochromic parameters was also observed, that can be used to quantify the contributions of π-π interaction, hydrogen-bonding interaction and hydrophobic effect to adsorption on KOH-AC. Combined with the reported results of adsorption of organic compounds on carbon nanotubes and biochars, it was also observed that external surface area of adsorbents is controlling the packing efficiency and stacking density of molecules on adsorbents and thus affecting adsorption capacity of organic compounds. Moreover, micropore surface area and the fraction of micropores are the adsorbent properties mainly affecting adsorption affinity of organic compounds. The observations and the developed correlations in this study would be helpful in the application of KOH-AC as superior adsorbent by enhancing the understanding of adsorption mechanisms of organic compounds on KOH-AC and by giving a

  5. The effect of low-NOx combustion on residual carbon in fly ash and its adsorption capacity for air entrainment admixtures in concrete

    DEFF Research Database (Denmark)

    Pedersen, Kim Hougaard; Jensen, Anker Degn; Dam-Johansen, Kim

    2010-01-01

    Fly ash from pulverized coal combustion contains residual carbon that can adsorb the air-entraining admixtures (AEAs) added to control the air entrainment in concrete. This is a problem that has increased by the implementation of low-NOx combustion technologies. In this work, pulverized fuel has...... been combusted in an entrained flow reactor to test the impact of changes in operating conditions and fuel type on the AEA adsorption of ash and NOx formation. Increased oxidizing conditions, obtained by improved fuel-air mixing or higher excess air, decreased the AEA requirements of the produced ash...... by up to a factor of 25. This was due to a lower carbon content in the ash and a lower specific AEA adsorptivity of the carbon. The latter was suggested to be caused by changes in the adsorption properties of the unburned char and a decreased formation of soot, which was found to have a large AEA...

  6. Adsorption-desorption properties and characterization of crosslinked Konjac glucomannan-graft-polyacrylamide-co-sodium xanthate

    Energy Technology Data Exchange (ETDEWEB)

    Wang Lufeng; Duan Jiacai; Miao Wenhua; Zhang Ruojie; Pan Siyi [College of Food Science and Technology, Huazhong Agricultural University, No.1, Shizishan Street, Wuhan, Hubei 430070 (China); Xu Xiaoyun, E-mail: xiaoyunxu88@gmail.com [College of Food Science and Technology, Huazhong Agricultural University, No.1, Shizishan Street, Wuhan, Hubei 430070 (China)

    2011-02-28

    A new flocculant, based on Konjac-graft-poly (acrylamide)-co-sodium xanthate (CKAX), was synthesized in aqueous solution using epichlorohydrin (ECH) as the cross-linker and ceric ammonium nitrate (CAN) as the initiator. X-ray diffraction indicated the existence of strong interaction between KGM and reactant, including intermolecular and intramolecular hydrogen bonds. Microscopy images exhibited the appropriate pore size and distribution, which might be related to a higher capacity of flocculation and adsorption. Thermo gravimetric analysis showed that the synthetic polymer could improve the thermo-stability of the natural polysaccharides, and there was a positive correlation between polymer residual weight and flocculation. The adsorption and desorption properties for copper ions indicated that the adsorption rate could be described by a pseudo-second-order rate model, and the Freundlich model provides the best fit for the resulting adsorption isotherm. The flocculant can be regenerated in HNO{sub 3} solution.

  7. An estimation of the capacity to produce hydrogen by wasted hydroelectric energy for the three largest Brazilian hydroelectric

    Energy Technology Data Exchange (ETDEWEB)

    Padilha, Janine C.; Trindade, Leticia G. da; Souza, Roberto F. de [Universidade Federal do Rio Grande do Sul (UFRGS), Porto Alegre, RS (Brazil). Inst. of Chemistry], Email: janine@iq.ufrgs.br; Miguel, Marcelo [Itaipu Binacional, Foz do Iguacu, PR (Brazil)

    2010-07-01

    The use of water wasted in hydroelectric plants as normalization dam excess, which constitute a hydrodynamic potential useful to generate electric energy which can be subsequently used to produce hydrogen and its subsequent consumption in fuel cells has been considered as an alternative for hydraulic energy-rich countries like Brazil. The case is examined in which all the water wasted in the hydroelectric plants, spilled by dam gates to maintain acceptable water levels, from the 3 largest Brazilian hydroelectric plants was used to produce hydrogen. During the year of 2008, the electric energy produced from this utilization would have been equivalent to 52.8 TWh, an amount that corresponds to an increase of ca. 15% of the total electric energy produced in the country. Furthermore, if this amount of hydrogen was used in the replacement of internal combustion vehicles by fuel cells, this would have prevented the production of 2.26 x 10{sup 7} ton of Co{sub 2} per year. This plan would also significantly decrease production and release of greenhouse gases. (author)

  8. Adsorption of Triton X-series surfactants and its role in stabilizing multi-walled carbon nanotube suspensions.

    Science.gov (United States)

    Bai, Yingchen; Lin, Daohui; Wu, Fengchang; Wang, Zhenyu; Xing, Baoshan

    2010-04-01

    Surfactants can enhance the stabilization of carbon nanotubes (CNTs) in water through their adsorption, thus affecting the environmental behavior and application of CNTs. However, the quantitative relationship between adsorption and stabilization and the role of the surfactant structure in the surfactant-CNT interactions are largely unknown. Therefore, Triton X-series surfactants with a same hydrophobic functional group (4-(1,1,3,3-tetramethylbutyl)-phenyl) and different hydrophilic polyethoxyl chain lengths were selected to investigate their adsorption onto CNTs and their ability to stabilize CNT suspensions. Adsorption data were fitted well by Langmuir equation, indicating monolayer coverage on CNTs. Adsorption capacities of the surfactants increased with decreasing hydrophilic chain length: Triton-305hydrogen bond could be excluded as the main mechanism because adsorption was not significantly affected by pH change. Hydrophobic and pi-pi interactions between the surfactants and CNTs were the dominant mechanism for their adsorption. CNT suspension data were well fitted to a nonlinear equation with a similar form to the Langmuir equation. Suspended CNT amounts in water were positively related to the adsorption capacities of the surfactants, but negatively with the hydrophilic fraction ratio of the X-series surfactants. (c) 2010 Elsevier Ltd. All rights reserved.

  9. Calcium-decorated carbyne networks as hydrogen storage media.

    Science.gov (United States)

    Sorokin, Pavel B; Lee, Hoonkyung; Antipina, Lyubov Yu; Singh, Abhishek K; Yakobson, Boris I

    2011-07-13

    Among the carbon allotropes, carbyne chains appear outstandingly accessible for sorption and very light. Hydrogen adsorption on calcium-decorated carbyne chain was studied using ab initio density functional calculations. The estimation of surface area of carbyne gives the value four times larger than that of graphene, which makes carbyne attractive as a storage scaffold medium. Furthermore, calculations show that a Ca-decorated carbyne can adsorb up to 6 H(2) molecules per Ca atom with a binding energy of ∼0.2 eV, desirable for reversible storage, and the hydrogen storage capacity can exceed ∼8 wt %. Unlike recently reported transition metal-decorated carbon nanostructures, which suffer from the metal clustering diminishing the storage capacity, the clustering of Ca atoms on carbyne is energetically unfavorable. Thermodynamics of adsorption of H(2) molecules on the Ca atom was also investigated using equilibrium grand partition function.

  10. On the Hydrogen Cyanide Removal from Air using Metal loaded Polyacrylonitrile Composite Nanofibers

    Directory of Open Access Journals (Sweden)

    Bozorgmehr Maddah

    2017-12-01

    Full Text Available The present study highlights the potential application of electrospun polyacrylonitrile/metal salts (CrO3, CuCO3 nanofibrous filter media impregnated with TEDA (PAN-M-TEDA as an efficient adsorbent for hydrogen cyanide removal from air. The PAN-M-TEDA nanofiber before and after adsorption of hydrogen cyanide was characterized with Fourier transform infrared microscopy (FTIR. The concentration of hydrogen cyanide passes through the samples was determined by measuring the absorption of hydrogen cyanide in the solution containing indicator via UV-Vis spectroscopy. The results showed that introducing metal salts to PAN nanofiber along with their impregnation with TEDA, significantly increases the adsorption capacity of nanofibrous filter media. The adsorption of hydrogen cyanide over PAN-M-TEDA nanofiber was also studied as a function of thickness, PAN concentration and TEDA concentration by response surface methodology (RSM based on central composite design. It is found that the highest adsorption capacity can be achieved at thickness 28.42 mm, PAN concentration 16.19 w/v % and TEDA concentration 14.80 w/v %.

  11. High surface area microporous carbon materials for cryogenic hydrogen storage synthesized using new template-based and activation-based approaches.

    Science.gov (United States)

    Meisner, Gregory P; Hu, Qingyuan

    2009-05-20

    High surface area microporous carbon materials were synthesized using new, simple, and innovative approaches based on traditional template and chemical activation methods. The resulting surface area and porosity were characterized using Brunauer-Emmett-Teller (BET)-type measurements and analysis, and the hydrogen storage capacity was determined using excess hydrogen adsorption measurements at 77 K and up to 40 bar hydrogen pressure. For our direct one-step aerosol-assisted template-based synthesis method of mixing the template precursor and carbon precursor solutions, a specific surface area value of up to nearly 2000 m(2) g(-1) and an excess hydrogen storage capacity of 4.2 wt% was observed. For our chemical activation-based synthesis method of homogeneously mixing the chemical activation reagent into the carbon precursor solution, a specific surface area value of nearly 3000 m(2) g(-1) and an excess hydrogen adsorption capacity of nearly 5.8 wt% were observed. The surface area and hydrogen uptake results varied systematically with the synthesis parameters, and we observed a strong correlation between the BET values of the specific surface area and the excess hydrogen adsorption capacity.

  12. Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application; simulation numerique de repliques de zeolithes en carbone: structures et proprietes d'adsorption en vue d'une application au stockage d'hydrogene

    Energy Technology Data Exchange (ETDEWEB)

    Roussel, T

    2007-05-15

    Hydrogen storage is the key issue to envisage this gas for instance as an energy vector in the field of transportation. Porous carbons are materials that are considered as possible candidates. We have studied well-controlled microporous carbon nano-structures, carbonaceous replicas of meso-porous ordered silica materials and zeolites. We realized numerically (using Grand Canonical Monte Carlo Simulations, GCMC) the atomic nano-structures of the carbon replication of four zeolites: AlPO{sub 4}-5, silicalite-1, and Faujasite (FAU and EMT). The faujasite replicas allow nano-casting of a new form of carbon crystalline solid made of tetrahedrally or hexagonally interconnected single wall nano-tubes. The pore size networks are nano-metric giving these materials optimized hydrogen molecular storage capacities (for pure carbon phases). However, we demonstrate that these new carbon forms are not interesting for room temperature efficient storage compared to the void space of a classical gas cylinder. We showed that doping with an alkaline element, such as lithium, one could store the same quantities at 350 bar compared to a classical tank at 700 bar. This result is a possible route to achieve interesting performances for on-board docking systems for instance. (author)

  13. Hydrogen storage of multi-walled carbon nanotubes obtained by decomposition of hydrocarbon over Ni-Li/SiO2.

    Science.gov (United States)

    Ishihara, Tatsumi; Kamimura, Mitsuhiro; Yasuda, Isamu; Nishiguchi, Hiroyasu; Takita, Yusaku

    2004-01-01

    Hydrogen storage into multi-walled carbon nanotubes obtained by the decomposition of hydrocarbons using Ni-Li/SiO2 was investigated. The optimized reaction conditions for the synthesis of carbon nanotubes were 873K and W/F=40 g-cat.h/mol, and carbon nanotubes obtained by C2H6 decomposition were found to exhibit fairly large H2 storage capacity of 1 wt% at room temperature. The storage capacity increased with decreasing temperature and a capacity of 5 wt% was achieved at 77K, with 66% of adsorbed hydrogen being desorbable. Hydrogen adsorption by pi orbital in C-C bond coordination is proposed, observing both weakened Raman adsorption C-C peaks and the thermal release of CH4 after H2 storage.

  14. Adsorption tests of water vapor on synthetic zeolites for an atmospheric detritiation dryer

    Energy Technology Data Exchange (ETDEWEB)

    Kim, K.R. [Korea Atomic Energy Research Institute, 150 Deokjin-dong, Yuseong-gu, Daejeon 305-353 (Korea, Republic of)]. E-mail: krkim1@kaeri.re.kr; Lee, M.S. [Korea Atomic Energy Research Institute, 150 Deokjin-dong, Yuseong-gu, Daejeon 305-353 (Korea, Republic of); Paek, S. [Korea Atomic Energy Research Institute, 150 Deokjin-dong, Yuseong-gu, Daejeon 305-353 (Korea, Republic of); Yim, S.P. [Korea Atomic Energy Research Institute, 150 Deokjin-dong, Yuseong-gu, Daejeon 305-353 (Korea, Republic of); Ahn, D.H. [Korea Atomic Energy Research Institute, 150 Deokjin-dong, Yuseong-gu, Daejeon 305-353 (Korea, Republic of); Chung, H. [Korea Atomic Energy Research Institute, 150 Deokjin-dong, Yuseong-gu, Daejeon 305-353 (Korea, Republic of)

    2007-08-15

    Tritiated hydrogen and hydrocarbon are usually oxidized to a tritiated water vapor to make the tritium adsorbable and easy to treat. The adsorption system as a subsequent process plays an important role in a tritium recovery and its performance affects the overall detritiation efficiency significantly. In order to quantify an adsorbent's utilization and its dynamic capacity against an inlet humidity and a flow rate, a series of quantitative tests based on the breakthrough behavior were carried out in an isothermal fixed bed of synthetic zeolites such as molecular sieve 4A, 5A, 13X and mordenite. The amount of water vapor breaking during the adsorption was estimated to provide a breakthrough capacity at the various inlet flow rates and humidity conditions. The molecular sieve 13X exhibited a better adsorption performance at a given bed height. The existence of CO{sub 2} in a humid atmosphere had a minor effect on the net adsorption capacity and the hydrogen isotopic water (HDO) in the elution stream showed a delayed behavior during a thermal desorption.

  15. Study of fragmentation pattern and adsorption of 9-O-(triphenylsilyl)-10,11-dihydrocinchonidine on platinum by hydrogen/deuterium exchange using electrospray ionization ion-trap tandem mass spectrometry.

    Science.gov (United States)

    Szöllosi, György; Bucsi, Imre; Cserényi, Szabolcs; Bartók, Mihály

    2005-01-01

    We have studied the adsorption on a platinum (Pt) catalyst of two compounds utilizable as a chiral basic catalyst and a chiral modifier, dihydrocinchonidine (DHCD), and a new cinchona alkaloid derivative containing a bulky group, the Ph3SiO-DHCD molecule. The method of choice was the detection by electrospray ionization (ESI) ion-trap tandem mass spectrometry (MS/MS) of hydrogen/deuterium (H/D) exchange at room temperature, in tetrahydrofuran, at a D2 pressure of 1 bar. Based on the ESI-MS/MS spectrum of the new compound, we propose a mechanism for the formation of the silatropylium cation containing a Si-O bond. From the fragmentation pattern of Ph3SiO-DHCD it was confirmed that ESI-ion-trap MS/MS can be used to study the adsorption processes of complicated carbon compounds by investigating their H/D exchange reactions. In the case of Ph3SiO-DHCD, the results demonstrate that H/D exchange takes place mainly on the quinoline skeleton. However, the strong pi-bonded adsorption of the quinoline skeleton parallel with the imaginary plane of Pt is not preferred because the bulky Ph3Si group inhibits the multiple pi-bonded adsorption of the Ph3SiO-DHCD. Because of this hindrance the molecule was adsorbed tilted via the nonbonding electron pair of the N atom and C2' atom of the quinoline skeleton; consequently, mainly alkaloid-d1 and alkaloid-d2 are formed. 2005 John Wiley & Sons, Ltd.

  16. Interaction of hydrogen with palladium clusters deposited on graphene

    Energy Technology Data Exchange (ETDEWEB)

    Alonso, Julio A.; Granja, Alejandra; Cabria, Iván; López, María J. [Departamento de Física Teórica, Atómica y Optica, Universidad de Valladolid, 47011 Valladolid (Spain)

    2015-12-31

    Hydrogen adsorption on nanoporous carbon materials is a promising technology for hydrogen storage. However, pure carbon materials do not meet the technological requirements due to the week binding of hydrogen to the pore walls. Experimental work has shown that doping with Pd atoms and clusters enhances the storage capacity of porous carbons. Therefore, we have investigated the role played by the Pd dopant on the enhancement mechanisms. By performing density functional calculations, we have found that hydrogen adsorbs on Pd clusters deposited on graphene following two channels, molecular adsorption and dissociative chemisorption. However, desorption of Pd-H complexes competes with desorption of hydrogen, and consequently desorption of Pd-H complexes would spoil the beneficial effect of the dopant. As a way to overcome this difficulty, Pd atoms and clusters can be anchored to defects of the graphene layer, like graphene vacancies. The competition between molecular adsorption and dissociative chemisorption of H{sub 2} on Pd{sub 6} anchored on a graphene vacancy has been studied in detail.

  17. Evaluation of biocompatibility of sodium perborate and 30% hydrogen peroxide using the analysis of the adherence capacity and morphology of macrophages.

    Science.gov (United States)

    Asfora, Kattyenne Kabbaz; Santos, Maria do Carmo Moreira da Silva; Montes, Marcos Antonio Japiassú Resende; de Castro, Célia Maria Machado Barbosa

    2005-02-01

    The purpose of this study was to evaluate the biocompatibility of the most used bleaching materials for pulpless teeth, sodium perborate and 30% hydrogen peroxide, in an experimental model of macrophages, through analysis of the adherence index and the cellular morphology. Inflammatory macrophages were obtained from peritoneal washed of Wistar rats. The evaluation of the adherence capacity of these cells to the plastic surface was conducted in Eppendorf tubes containing RPMI, after treatment with the bleaching agents diluted in 1:10, 1:100 and 1:1000 for 15 and 30 min, and incubation at 37 degrees C and humidified atmosphere of 5% CO(2) in air. The cellular morphology was verified after incubation of the cells treated with the bleaching agents in culture plaques and compared with normal cells in culture medium. Results showed that sodium perborate neither increased the adherence index, nor altered the cellular morphology when compared to the control group. The distribution, cellular morphology, cytoplasmatic and nuclear characteristics, reproduced the aspects observed in normal macrophages. However, the treatment with 30% hydrogen peroxide presented an increase in adherence index when compared to the control group (RPMI), in all dilutions, according to Mann-Whitney test (n=08 and p=0.001 for dilutions 1:10 and 1:100, and n=08 and p=0.004 for dilution 1:1000). The morphology of the cells treated with this product presented structural alterations proportionally greater, depending on the dilution of this bleaching agent, and even in the highest dilution (1:1000) the cells presented very evident alterations. This irreversible cellular damage as well as the elevation of the adherence index, characterizes the aggressive potential of 30% hydrogen peroxide, regardless of its dilution. Sodium perborate, on the other hand, showed biocompatibitity, since, no morphological nor functional alteration was observed in macrophages.

  18. BIOSORPTION OF CONGO RED BY HYDROGEN PEROXIDE TREATED TENDU WASTE

    Directory of Open Access Journals (Sweden)

    G. K. Nagda ، V. S. Ghole

    2009-07-01

    Full Text Available Solid wastes from agro-industrial operations can be recycled as non-conventional adsorbents if they are inert and harmless and reduce the cost of wastewater treatment. Tendu leaf Diospyros melanoxylon is the second largest forest product in India after timber and is exclusively used in making local cigarette called Bidi. Waste leaf cutting remaining after making cigarette was used in present study as a biosorbent for the removal of Congo red dye from aqueous solution. It was treated with hydrogen peroxide to obtain biosorbent with increased adsorption capacity. Batch type experiments were conducted to study the influence of different parameters such as pH, initial dye concentration and dosage of adsorbent on biosorption evaluated. The adsorption occured very fast initially and attains equilibrium within 60 min at pH= 6.2 and the equilibrium attained faster after hydrogen peroxide modification. Kinetic studies showed that the biosorption of Congo red on tendu waste followed pseudo-second-order rate equation. The data fitted well to Langmuir and Freundlich isotherm models. Comparison was done on the extent of biosorption between untreated and treated forms of the tendu waste. The maximum adsorption capacity for untreated tendu waste was found to be 46.95 mg/g, which was enhanced by 2.8 times after hydrogen peroxide treatment and was found to be 134.4 mg/g. The adsorption process was in conformity with Freundlich and Langmuir isotherms for Congo red adsorption from aqueous solution. The study demonstrated use of milder chemical treatment of tendu waste to obtain a biosorbent with enhanced dye removal capacity.

  19. Adsorption characteristics of charged and nonionic small molecules to colloidal alumina.

    Science.gov (United States)

    Pansare, Vikram J; Hwang, Victoria; Figueroa, Carlos; Prud'homme, Robert K

    2017-10-06

    Dense fluorescent pigments used for inkjet printing of UV and IR-readable non-photobleaching security features require stabilizers to prevent aggregation/sedimentation and inkjet head clogging at high resolution. A study of small molecule adsorption to α-alumina, a model system for security pigments, is presented. Alumina is dispersed by two methods yielding different zeta potentials but identical isoelectric points. Essentially complete dispersion is obtained in water at pH 3 but aggregation occurs at pH 6 where the surface charging is lower. Adsorption studies focus on the naphthyl-phosphate, -sulfate, and hydroxyl (triethylene glycol) groups. Phosphate adsorption was strongest with a 1.2 molecules/nm(2) plateau, close to the titratable exchange capacity of 1.3 OH groups/nm(2) on the alumina surface with ΔHadsorption=-7.58±1.63kJ/mol determined by calorimetry. Sulfate adsorption was weaker with a more linear adsorption isotherm. The adsorption/exchange process yields a rise in pH that is correlated with the binding strength. Hydroxyl binding is weakest, being driven by hydrogen bonding, and showed no rise in pH during adsorption. A polyphosphate-poly(ethylene glycol) block copolymer is expected to be advantageous for the dispersion of such inkjet colloids. Copyright © 2017 Elsevier Inc. All rights reserved.

  20. Applied potentials regulate recovery of residual hydrogen from acid-rich effluents: Influence of biocathodic buffer capacity over process performance.

    Science.gov (United States)

    Nikhil, G N; Venkata Mohan, S; Swamy, Y V

    2015-01-01

    An absolute biological microbial electrolysis cell (MEC) was operated for a prolonged period under different applied potentials (Eapp, -0.2V to -1.0V) and hydrogen (H2) production was observed using acid-rich effluent. Among these potentials, an optimal voltage of -0.6 V influenced the biocathode by which maximum H2 production of 120 ± 9 ml was noticed. This finding was corroborated with dehydrogenase activity (1.8 ± 0.1 μg/ml) which is the key enzyme for H2 production. The in situ biocathode regulated buffer overpotentials which was remarkably observed by the change in peak heights of dissociation value (pKa) from the titration curve. Substrate degradation analysis gave an estimate of coulombic efficiency of about 72 ± 5% when operated at optimal voltage. Evidently, the electron transfer from solid carbon electrode to biocathode was analyzed by cyclic voltammetry and its derivatives showed the involvement of redox mediators. Despite, the MEC endures certain activation overpotentials which were estimated from the Tafel slope analysis. Copyright © 2015 Elsevier Ltd. All rights reserved.

  1. Progress in improving thermodynamics and kinetics of new hydrogen storage materials

    Science.gov (United States)

    Song, Li-fang; Jiang, Chun-hong; Liu, Shu-sheng; Jiao, Cheng-li; Si, Xiao-liang; Wang, Shuang; Li, Fen; Zhang, Jian; Sun, Li-xian; Xu, Fen; Huang, Feng-lei

    2011-06-01

    Hydrogen storage material has been much developed recently because of its potential for proton exchange membrane (PEM) fuel cell applications. A successful solid-state reversible storage material should meet the requirements of high storage capacity, suitable thermodynamic properties, and fast adsorption and desorption kinetics. Complex hydrides, including boron hydride and alanate, ammonia borane, metal organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks (ZIFs), are remarkable hydrogen storage materials because of their advantages of high energy density and safety. This feature article focuses mainly on the thermodynamics and kinetics of these hydrogen storage materials in the past few years.

  2. Al doped graphene: A promising material for hydrogen storage at room temperature

    OpenAIRE

    Ao, Z. M.; Jiang, Q.; Zhang, R. Q.; Tan, T. T.; Li, S.

    2008-01-01

    A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with adsorption energy Eb = -0.260 eV/H2. This is close to the target of 6 wt% and satisfies the requirement of immobilization hydrogen with Eb of -0.2 ~ -0.4 eV/H2 at ambient temperature and modest pressure for commercial applications specified by U.S. Departm...

  3. New, high-capacity alloys for hydrogen batteries. Vanadium alloys with microcurrent collecting function; Atarashii suiso denchiyo koyoryo gokin. Maikuro shuden kino wo sonaeta vanadium gokin

    Energy Technology Data Exchange (ETDEWEB)

    Sakai, T. [Osaka National Research Institute, Osaka (Japan)

    1996-05-01

    In an attempt to provide vanadium-base alloys with microcurrent collecting functions and corrosion resistance, their compositions and metallic microstructures are controlled. This leads to development of a new alloy for batteries, which shows an electrical capacity at least 1.5 times higher than that of the conventional rare-earth alloys. A detailed phase diagram of the V-Ti-Ni systems is drawn for hydrogen occluding, to determine the optimum composition. For the electrode characteristics of V3TiNix, the discharge characteristics are notably improved as Ni content increases. For the microstructures, Ni is scarcely dissolved in the base phase of V, withdraws Ti from the base phase, and separates out in the grain boundaries as a TiNi phase dissolving part of V, to form micronetworks. These phenomena are considered to impart the internal microcurrent collecting function to the vanadium alloy. The composition of V3TiNi0.56 shows an initial capacity of 400Ah/g or higher. 3 refs., 5 figs.

  4. Excellent performance of copper based metal organic framework in adsorptive removal of toxic sulfonamide antibiotics from wastewater.

    Science.gov (United States)

    Azhar, Muhammad Rizwan; Abid, Hussein Rasool; Sun, Hongqi; Periasamy, Vijay; Tadé, Moses O; Wang, Shaobin

    2016-09-15

    The increasing concerns on toxicity of sulfonamide antibiotics in water require a prompt action to establish efficient wastewater treatment processes for their removal. In this study, adsorptive removal of a model sulfonamide antibiotic, sulfachloropyridazine (SCP), from wastewater is presented for the first time using a metal organic framework (MOF). A high surface area and thermally stable MOF, HKUST-1, was synthesized by a facile method. Batch adsorption studies were systematically carried out using HKUST-1. The high surface area and unsaturated metal sites resulted in a significant adsorption capacity with faster kinetics. Most of the SCP was removed in 15min and the kinetic data were best fitted with the pseudo second order model. Moreover, isothermal data were best fitted with the Langmuir model. The thermodynamic results showed that the adsorption is a spontaneous and endothermic process. The adsorption capacity of HKUST-1 is 384mg/g at 298K which is the highest compared to most of the materials for the antibiotics. The high adsorption capacity is attributed mainly to π-π stacking, hydrogen bonding and electrostatic interactions. Copyright © 2016 Elsevier Inc. All rights reserved.

  5. Study of the modes of adsorption and electronic structure of hydrogen peroxide and ethanol over TiO2 rutile (110) surface within the context of water splitting

    Science.gov (United States)

    Alghamdi, H.; Idriss, H.

    2018-03-01

    While photocatalytic water splitting over many materials is favourable thermodynamically the kinetic of the reaction is very slow. One of the proposed reasons linked to the slow oxidation reaction rate is H2O2 formation as a reaction intermediate. Using Density Functional Theory (DFT) H2O2 is investigated on TiO2 rutile (110) surface to determine its most stable adsorption modes: molecular, (H)O(H)O - (a), partially dissociated, (H)OO - (a), and fully dissociated (a) - OO - (a). We then compare H2O2 interaction to that of a fast hole scavenger molecule, ethanol. Geometry, electronic structure, charge density difference and work function determination of both adsorbates are presented and compared using DFT with different functionals (PBE, PBE-D, PBE-U, and HSE + D). H2O2 is found to be strongly adsorbed on TiO2 rutile (110) surface with adsorption energies reaching 0.95 eV, comparable to that of ethanol (0.89 eV); using GGA PBE. The negative changes in the work function upon adsorption were found to be highest for molecular adsorption ( - 1.23 eV) and lowest for the fully dissociated mode ( - 0.54 eV) of H2O2. This may indicate that electrons flow from the surface to the adsorbate in order to make O(s)-H partially offset the overall magnitude of the oxygen lone pair interaction (of H2O2) with Ti4+ cations. Examination of the electronic structure through density of states (DOS) at the PBE level of computation, indicates that the H2O2 highest occupied molecular orbital (HOMO) level is not overlapping with oxygen atoms of TiO2 surface at any of its adsorption modes and at any of the computation methods. Some overlap is seen using the HSE + D computational method. On the other hand the dissociated mode of ethanol (ethoxides) does overlap with all computational methods used. The high adsorption energy and the absence of overlapping of the HOMO level of H2O2 with TiO2 rutile (110) surface may explain why water splitting is slow.

  6. Hydrogen Storage in Metal-Organic Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Omar M. Yaghi

    2012-04-26

    Conventional storage of large amounts of hydrogen in its molecular form is difficult and expensive because it requires employing either extremely high pressure gas or very low temperature liquid. Because of the importance of hydrogen as a fuel, the DOE has set system targets for hydrogen storage of gravimetric (5.5 wt%) and volumetric (40 g L-1) densities to be achieved by 2015. Given that these are system goals, a practical material will need to have higher capacity when the weight of the tank and associated cooling or regeneration system is considered. The size and weight of these components will vary substantially depending on whether the material operates by a chemisorption or physisorption mechanism. In the latter case, metal-organic frameworks (MOFs) have recently been identified as promising adsorbents for hydrogen storage, although little data is available for their sorption behavior. This grant was focused on the study of MOFs with these specific objectives. (1) To examine the effects of functionalization, catenation, and variation of the metal oxide and organic linkers on the low-pressure hydrogen adsorption properties of MOFs. (2) To develop a strategy for producing MOFs with high surface area and porosity to reduce the dead space and increase the hydrogen storage capacity per unit volume. (3) To functionalize MOFs by post synthetic functionalization with metals to improve the adsorption enthalpy of hydrogen for the room temperature hydrogen storage. This effort demonstrated the importance of open metal sites to improve the adsorption enthalpy by the systematic study, and this is also the origin of the new strategy, which termed isoreticular functionalization and metalation. However, a large pore volume is still a prerequisite feature. Based on our principle to design highly porous MOFs, guest-free MOFs with ultrahigh porosity have been experimentally synthesized. MOF-210, whose BET surface area is 6240 m2 g-1 (the highest among porous solids), takes up

  7. FINAL REPORT: Room Temperature Hydrogen Storage in Nano-Confined Liquids

    Energy Technology Data Exchange (ETDEWEB)

    VAJO, JOHN

    2014-06-12

    experiments. Overall, the combined experimental measurements and simulations indicate that hydrogen storage based on enhanced solubility in nano-confined liquids is unlikely to meet the storage densities required for practical use. Only low gravimetric capacities of < 0.5 wt% were achieved. More importantly, solvent filled scaffolds had lower volumetric capacities than corresponding empty scaffolds. Nevertheless, several of the composites measured did show significant (>~ 5x) enhanced hydrogen solubility relative to bulk solvent solubility, when the hydrogen capacity was attributed only to dissolution in the confined solvent. However, when the hydrogen capacity was compared to an empty scaffold that is known to store hydrogen by surface adsorption on the scaffold walls, including the solvent always reduced the hydrogen capacity. For the best composites, this reduction relative to an empty scaffold was ~30%; for the worst it was ~90%. The highest capacities were obtained with the largest solvent molecules and with scaffolds containing 3- dimensionally confined pore geometries. The simulations suggested that the capacity of the composites originated from hydrogen adsorption on the scaffold pore walls at sites not occupied by solvent molecules. Although liquid solvent filled the pores, not all of the adsorption sites on the pore walls were occupied due to restricted motion of the solvent molecules within the confined pore space.

  8. Adsorptive removal of fluoride from water using nanoscale ...

    African Journals Online (AJOL)

    The intraparticle diffusion was not a rate-controlling step for the adsorption process. Thus, the overall study indicates that nano-AlOOH is an efficient defluoridating material. KEY WORDS: Nanoscale AlOOH, Defluoridation, Fluoride removal efficiency, Adsorption capacity, Adsorption kinetics, Adsorption mechanism. Bull.

  9. Adsorption mechanism of cadmium on juniper bark and wood

    Science.gov (United States)

    Eun Woo Shin; K. G. Karthikeyan; Mandla A. Tshabalala

    2007-01-01

    In this study the capacity of sorbents prepared from juniper wood (JW) and bark (JB) to adsorb cadmium (Cd) from aqueous solutions at different pH values was compared. Adsorption behavior was characterized through adsorption kinetics, adsorption isotherms, and adsorption edge experiments. Results from kinetics and isotherm experiments showed that JB (76.3–91.6 lmol Cd...

  10. Adsorption of arsenic from aqueous solution using magnetic graphene oxide

    Science.gov (United States)

    Sherlala, A. I. A.; Raman, A. A.; Bello, M. M.

    2017-06-01

    A binary of graphene oxide (GO) and iron oxide (IO) was prepared and used for the removal of arsenic from aqueous solution. The synthesized compound was characterized using XRD analysis. The prepared composite was used for the adsorption of arsenic from aqueous solution. Central Composite Design was used to design the adsorption experiments and to investigate the effects of operational parameters (initial concentration of arsenic, adsorbent dosage, pH and time) on the adsorption capacity and efficiency. The adsorbent shows a high adsorption capacity for the arsenic. The adsorption efficiency ranges between 33.2 % and 99.95 %. The most significant factors affecting the adsorption capacity were found to be the initial concentration of arsenic and the adsorbent dosage. The initial pH of the solution slightly affects the adsorption capacity, with the maximum adsorption capacity occurring around pH 6 - 7. Thus, the developed adsorbent has a potential for effective removal of arsenic from aqueous solution.

  11. Rapid and high-capacity ultrasonic assisted adsorption of ternary toxic anionic dyes onto MOF-5-activated carbon: Artificial neural networks, partial least squares, desirability function and isotherm and kinetic study.

    Science.gov (United States)

    Askari, Hanieh; Ghaedi, Mehrorang; Dashtian, Kheibar; Azghandi, Mohammad Hossein Ahmadi

    2017-07-01

    The present paper focused on the ultrasonic assisted simultaneous removal of fast green (FG), eosin Y (EY) and quinine yellow (QY) from aqueous media following using MOF-5 as a metal organic framework and activated carbon hybrid (AC-MOF-5). The structure and morphology of AC-MOF-5 was identified by SEM, FTIR and XRD analysis. The interactive and main effects of variables such as pH, initial dyes concentration (mgL -1 ), adsorbent dosage (mg) and sonication time (min) on removal percentage were studied by central composite design (CCD), subsequent desirability function (DF) permit to achieved real variable experimental condition. Optimized values were found 7.06, 5.68, 7.59 and 5.04mgL -1 , 0.02g and 2.55min for pH, FG, EY and QY concentration, adsorbent dosage and sonication time, respectively. Under this conditions removal percentage were obtained 98.1%, 98.1% and 91.91% for FG, EY and QY, respectively. Two models, namely partial least squares (PLS) and multi-layer artificial neural network (ANN) model were used for building up to construct an empirical model to predict the dyes under study removal behavior. The obtained results show that ANN and PLS model is a powerful tool for prediction of under-study dyes adsorption by AC-MOF-5. The evaluation and estimation of equilibrium data from traditional isotherm models display that the Langmuir model indicated the best fit to the equilibrium data with maximum adsorption capacity of 21.230, 20.242 and 18.621mgg -1 , for FG, EY and QY, respectively, while the adsorption rate efficiently follows the pseudo-second-order model. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Modeling the adsorption of hydrogen, sodium, chloride and phthalate on goethite using a strict charge-neutral ion-exchange theory

    Science.gov (United States)

    Ndu, Udonna

    2017-01-01

    Simultaneous adsorption modeling of four ions was predicted with a strict net charge-neutral ion-exchange theory and its corresponding equilibrium and mass balance equations. An important key to the success of this approach was the proper collection of all the data, particularly the proton adsorption data, and the inclusion of variable concentrations of conjugate ions from the experimental pH adjustments. Using IExFit software, the ion-exchange model used here predicted the competitive retention of several ions on goethite by assuming that the co-adsorption or desorption of all ions occurred in the correct stoichiometries needed to maintain electroneutrality. This approach also revealed that the retention strength of Cl− ions on goethite increases in the presence of phthalate ions. That is, an anion-anion enhancement effect was observed. The retention of Cl− ions was much weaker than phthalate ions, and this also resulted in a higher sensitivity of the Cl− ions toward minor variations in the surface reactivity. The proposed model uses four goethite surface sites. The drop in retention of phthalate ions at low pH was fully described here as resulting from competitive Cl− reactions, which were introduced in increasing concentrations into the matrix as the conjugate base to the acid added to lower the pH. PMID:28464020

  13. Modeling the adsorption of hydrogen, sodium, chloride and phthalate on goethite using a strict charge-neutral ion-exchange theory.

    Directory of Open Access Journals (Sweden)

    Cristian P Schulthess

    Full Text Available Simultaneous adsorption modeling of four ions was predicted with a strict net charge-neutral ion-exchange theory and its corresponding equilibrium and mass balance equations. An important key to the success of this approach was the proper collection of all the data, particularly the proton adsorption data, and the inclusion of variable concentrations of conjugate ions from the experimental pH adjustments. Using IExFit software, the ion-exchange model used here predicted the competitive retention of several ions on goethite by assuming that the co-adsorption or desorption of all ions occurred in the correct stoichiometries needed to maintain electroneutrality. This approach also revealed that the retention strength of Cl- ions on goethite increases in the presence of phthalate ions. That is, an anion-anion enhancement effect was observed. The retention of Cl- ions was much weaker than phthalate ions, and this also resulted in a higher sensitivity of the Cl- ions toward minor variations in the surface reactivity. The proposed model uses four goethite surface sites. The drop in retention of phthalate ions at low pH was fully described here as resulting from competitive Cl- reactions, which were introduced in increasing concentrations into the matrix as the conjugate base to the acid added to lower the pH.

  14. Isotope tracer study of hydrogen spillover on carbon-based adsorbents for hydrogen storage.

    Science.gov (United States)

    Lachawiec, Anthony J; Yang, Ralph T

    2008-06-17

    A composite material comprising platinum nanoparticles supported on molecular sieve templated carbon was synthesized and found to adsorb 1.35 wt % hydrogen at 298 K and 100 atm. The isosteric heat of adsorption for the material at low coverage was approximately 14 kJ/mol, and it approached a value of 10.6 kJ/mol as coverage increased for pressures at and above 1 atm. The increase in capacity is attributed to spillover, which is observed with the use of isotopic tracer TPD. IRMOF-8 bridged to Pt/C, a material known to exhibit hydrogen spillover at room temperature, was also studied with the hydrogen-deuterium scrambling reaction for comparison. The isotherms were reversible. For desorption, sequential doses of H2 and D2 at room temperature and subsequent TPD yield product distributions that are strong indicators of the surface diffusion controlled reverse spillover process.

  15. Electrochemical Hydrogen Storage in a Highly Ordered Mesoporous Carbon

    Directory of Open Access Journals (Sweden)

    Dan eLiu

    2014-10-01

    Full Text Available A highly order mesoporous carbon has been synthesized through a strongly acidic, aqueous cooperative assembly route. The structure and morphology of the carbon material were investigated using TEM, SEM and nitrogen adsorption-desorption isotherms. The carbon was proven to be meso-structural and consisted of graphitic micro-domain with larger interlayer space. AC impedance and electrochemical measurements reveal that the synthesized highly ordered mesoporous carbon exhibits a promoted electrochemical hydrogen insertion process and improved capacitance and hydrogen storage stability. The meso-structure and enlarged interlayer distance within the highly ordered mesoporous carbon are suggested as possible causes for the enhancement in hydrogen storage. Both hydrogen capacity in the carbon and mass diffusion within the matrix were improved.

  16. K4Nb6O17·4.5H2O: a novel dual functional material with quick photoreduction of Cr(VI) and high adsorptive capacity of Cr(III).

    Science.gov (United States)

    Ma, Yuli; Liu, Xiaoqing; Li, Yang; Su, Yiguo; Chai, Zhanli; Wang, Xiaojing

    2014-08-30

    A series of orthorhombic phase K4Nb6O17·4.5H2O was synthesized via a hydrothermal approach. When presented in an acidic pH range, K4Nb6O17·4.5H2O showed a strong ability in quick reduction from Cr(VI) to Cr(III). The resulted Cr(III) ions were removed by an effective adsorption through simply adjusting the solution pH from strong acidity to near neutrality, owing to the sample's unique nano-sheet structure with a wide layer spacing. The Cr(III) ions adsorbed onto samples were released again for reusing by eluting with 1molL(-1) HCl solution, and K4Nb6O17·4.5H2O regenerated by immersing in a KOH solution. The reduction efficiency of Cr(VI) was still up to 98% after irradiation for 60min, and the removal efficiency of Cr(III) ions was as high as 83% even after five cycles. Therefore, K4Nb6O17·4.5H2O is clearly demonstrated to be an excellent dual functional material with quick photoreduction of Cr(VI) and high adsorptive capacity of Cr(III). The relevant materials reported herein might be found various environment-related applications. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Investigation of Hexagonal Mesoporous Silica-Supported Composites for Trace Moisture Adsorption

    Science.gov (United States)

    Li, Li; Tang, Nian; Wang, Yaxue; Cen, Wanglai; Liu, Jie; Zhou, Yongyan

    2015-11-01

    Moisture control is an important part of effective maintenance program for gas-insulated switchgear (GIS). Herein, hexagonal mesoporous silica (HMS) materials were synthesized by adopting dodecylamine as a structure directing agent, which was then employed as a host for supporting polyethylenimine (PEI) without further calcinations or extraction treatment. The physicochemical properties of the silica support and composites were characterized, and the moisture adsorption capacity of these composites was determined. The reserved template agents resulted in a dramatic improvement in moisture adsorption amount. Among them, 50PEI/DHMS showed the highest adsorption value. The enhanced adsorption could be attributed to the generated hydrogen bonding between amino groups and H2O molecules and the improved diffusion of moisture into the bulk networks of PEI polymers due to its better spatial dispersion imposed by the long alkyl chains of template agents, which was confirmed by thermogravimetry results and hydrogen efficiency analysis. Moreover, the maintained terminal amino groups of templates could also function as active sites for moisture adsorption. The results herein imply that the PEI/DHMS composites could be appealing materials for capturing moisture in GIS.

  18. Direct Evidence for Solid-like Hydrogen in a Nanoporous Carbon Hydrogen Storage Material at Supercritical Temperatures.

    Science.gov (United States)

    Ting, Valeska P; Ramirez-Cuesta, Anibal J; Bimbo, Nuno; Sharpe, Jessica E; Noguera-Diaz, Antonio; Presser, Volker; Rudic, Svemir; Mays, Timothy J

    2015-08-25

    Here we report direct physical evidence that confinement of molecular hydrogen (H2) in an optimized nanoporous carbon results in accumulation of hydrogen with characteristics commensurate with solid H2 at temperatures up to 67 K above the liquid-vapor critical temperature of bulk H2. This extreme densification is attributed to confinement of H2 molecules in the optimally sized micropores, and occurs at pressures as low as 0.02 MPa. The quantities of contained, solid-like H2 increased with pressure and were directly evaluated using in situ inelastic neutron scattering and confirmed by analysis of gas sorption isotherms. The demonstration of the existence of solid-like H2 challenges the existing assumption that supercritical hydrogen confined in nanopores has an upper limit of liquid H2 density. Thus, this insight offers opportunities for the development of more accurate models for the evaluation and design of nanoporous materials for high capacity adsorptive hydrogen storage.

  19. Enhanced Selectivity and Uptake Capacity of CO2 and Toluene Adsorption in Co0.5 M0.33 MoS4 (M= Sb or Y) Chalcogels by Impregnated Metal Salts

    KAUST Repository

    Adhiam, Fatima Abdullah Ahmed

    2017-11-17

    The synthesis of metal chalcogenide aerogels Co0.5M0.33MoS4 (M= Sb or Y) by the sol-gel method is reported. In this system, the building blocks [MoS4]2− chelated with Co2+ and (Sb3+) or (Y3+) salts in nonaqueous solvents forming amorphous networks with a gel property. The chalcogels obtained after supercritical drying have BET surface areas of 176 m2 g−1 (Co0.5Sb0.33MoS4) and 145 m2 g−1 (Co0.5Y0.33MoS4). Electron microscopy and physisorption studies reveal that the new materials are porous with wide pore size distribution and average pore width of 16 nm. These chalcogels show higher adsorption capacity of toluene vapor (Co0.5Sb0.33MoS4: 387 mg g−1) and (Co0.5Y0.33MoS4: 304 mg g−1) over cyclohexane vapor and high selectivity of CO2 over CH4 or H2, Co0.5Sb0.33MoS4 (CO2/H2: 80 and CO2/CH4: 21), Co0.5Y0.33MoS4 (CO2/H2: 27 and CO2/CH4: 15). We also demonstrated that the impregnation of various metal species like Li+, Mg2+, and Ni2+ significantly enhanced the uptake capacity and selectivity of toluene and CO2 adsorptions in the chacogels.

  20. Hydrogen Storage in Metal-Organic Frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Long, Jeffrey R. [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2016-04-28

    The design and characterization of new materials for hydrogen storage is an important area of research, as the ability to store hydrogen at lower pressures and higher temperatures than currently feasible would lower operating costs for small hydrogen fuel cell vehicles. In particular, metal-organic frameworks (MOFs) represent promising materials for use in storing hydrogen in this capacity. MOFs are highly porous, three-dimensional crystalline solids that are formed via linkages between metal ions (e.g., iron, nickel, and zinc) and organic molecules. MOFs can store hydrogen via strong adsorptive interactions between the gas molecules and the pores of the framework, providing a high surface area for gas adsorption and thus the opportunity to store hydrogen at significantly lower pressures than with current technologies. By lowering the energy required for hydrogen storage, these materials hold promise in rendering hydrogen a more viable fuel for motor vehicles, which is a highly desirable outcome given the clean nature of hydrogen fuel cells (water is the only byproduct of combustion) and the current state of global climate change resulting from the combustion of fossil fuels. The work presented in this report is the result of collaborative efforts between researchers at Lawrence Berkeley National Lab (LBNL), the National Institute of Standards and Technology (NIST), and General Motors Corporation (GM) to discover novel MOFs promising for H2 storage and characterize their properties. Described herein are several new framework systems with improved gravimetric and volumetric capacity to strongly bind H2 at temperatures relevant for vehicle storage. These materials were rigorously characterized using neutron diffraction, to determine the precise binding locations of hydrogen within the frameworks, and high-pressure H2 adsorption measurements, to provide a comprehensive picture of H2 adsorption at all relevant pressures. A

  1. 3D assembly based on 2D structure of Cellulose Nanofibril/Graphene Oxide Hybrid Aerogel for Adsorptive Removal of Antibiotics in Water.

    Science.gov (United States)

    Yao, Qiufang; Fan, Bitao; Xiong, Ye; Jin, Chunde; Sun, Qingfeng; Sheng, Chengmin

    2017-04-03

    Cellulose nanofibril/graphene oxide hybrid (CNF/GO) aerogel was fabricated via a one-step ultrasonication method for adsorptive removal of 21 kinds of antibiotics in water. The as-prepared CNF/GO aerogel possesses interconnected 3D network microstructure, in which GO nanosheets with 2D structure were intimately grown along CNF through hydrogen bonds. The aerogel exhibited superior adsorption capacity toward the antibiotics. The removal percentages (R%) of the antibiotics were more than 69% and the sequence of six categories antibiotics according to the adsorption efficiency was as follows: Tetracyclines > Quinolones > Sulfonamides > Chloramphenicols > β-Lactams > Macrolides. The adsorption mechanism was proposed to be electrostatic attraction, p-π interaction, π-π interaction and hydrogen bonds. In detail, the adsorption capacities of CNF/GO aerogel were 418.7 mg·g(-1) for chloramphenicol, 291.8 mg·g(-1) for macrolides, 128.3 mg·g(-1) for quinolones, 230.7 mg·g(-1) for β-Lactams, 227.3 mg·g(-1) for sulfonamides, and 454.6 mg·g(-1) for tetracyclines calculated by the Langmuir isotherm models. Furthermore, the regenerated aerogels still could be repeatedly used after ten cycles without obvious degradation of adsorption performance.

  2. 3D assembly based on 2D structure of Cellulose Nanofibril/Graphene Oxide Hybrid Aerogel for Adsorptive Removal of Antibiotics in Water

    Science.gov (United States)

    Yao, Qiufang; Fan, Bitao; Xiong, Ye; Jin, Chunde; Sun, Qingfeng; Sheng, Chengmin

    2017-04-01

    Cellulose nanofibril/graphene oxide hybrid (CNF/GO) aerogel was fabricated via a one-step ultrasonication method for adsorptive removal of 21 kinds of antibiotics in water. The as-prepared CNF/GO aerogel possesses interconnected 3D network microstructure, in which GO nanosheets with 2D structure were intimately grown along CNF through hydrogen bonds. The aerogel exhibited superior adsorption capacity toward the antibiotics. The removal percentages (R%) of the antibiotics were more than 69% and the sequence of six categories antibiotics according to the adsorption efficiency was as follows: Tetracyclines > Quinolones > Sulfonamides > Chloramphenicols > β-Lactams > Macrolides. The adsorption mechanism was proposed to be electrostatic attraction, p-π interaction, π-π interaction and hydrogen bonds. In detail, the adsorption capacities of CNF/GO aerogel were 418.7 mg·g-1 for chloramphenicol, 291.8 mg·g-1 for macrolides, 128.3 mg·g-1 for quinolones, 230.7 mg·g-1 for β-Lactams, 227.3 mg·g-1 for sulfonamides, and 454.6 mg·g-1 for tetracyclines calculated by the Langmuir isotherm models. Furthermore, the regenerated aerogels still could be repeatedly used after ten cycles without obvious degradation of adsorption performance.

  3. Metal-loaded SBA-16-like silica – Correlation between basicity and affinity towards hydrogen

    Energy Technology Data Exchange (ETDEWEB)

    Ouargli-Saker, R. [Department of Materials Engineering, University of Science and Technology, El M’naouer, BP 1505, Oran (Algeria); Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Bouazizi, N. [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Unité de recherche, Electrochimie, Matériaux et Environnement, Faculté des Sciences de Gabès, Université de Gabès, Cité Erriadh, 6072 Gabès (Tunisia); Boukoussa, B. [Department of Materials Engineering, University of Science and Technology, El M’naouer, BP 1505, Oran (Algeria); Lqamb, Laboratório de Química Analítica Ambiental, Faculdade de Química, Pontifícia Universidade Católica do Rio Grande do Sul (Brazil); Barrimo, Diana [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Paola-Nunes-Beltrao, Ana [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada); Laboratory of Materials Chemistry L.C.M, University of Oran1 Ahmed Ben Bella, BP 1524, El-Mnaouer, 31000 Oran (Algeria); Azzouz, A., E-mail: azzouz.a@uqam.ca [Nanoqam, Department of Chemistry, University of Quebec at Montreal, H3C3P8 (Canada)

    2017-07-31

    Highlights: • Metal dispersion in longitudinal channels confers adsorption properties to SBA-16. • Both Fe{sup 0}-NPs and Cu{sup 0}-NPs seem to be responsible of this effect. • Effect of the repetitive adsorption-desorption cycles on CO{sub 2} and water sorption. • Hydrogen storage on the functionalized materials. - Abstract: Nanoparticles of Cu{sup o} (CuNPs) and Fe{sup o} (FeNPs) were dispersed in SBA-16-like silica, resulting metal-loaded materials (Cu-SBA-16 and Fe-SBA-16) with improved affinity towards hydrogen. Electron microscopy and X-ray diffraction showed that MNP dispersion occurs mainly inside SBA-16 channels. MNP incorporation was found to confer affinity to the silica surface, since higher CO{sub 2} retention capacity (CRC) was registered Cu/SBA-16 and Fe/SBA-16. This was accompanied by a significant improvement of the affinity towards hydrogen, as supported by hydrogen adsorption tests. This was explained in terms of strong hydrogen interaction with MNP and lattice oxygen atoms. The results reported herein open new prospects for SBA-16 as potential adsorbents for hydrogen storage.

  4. Improving the hydrogen storage properties of metal-organic framework by functionalization.

    Science.gov (United States)

    Xia, Liangzhi; Liu, Qing; Wang, Fengling; Lu, Jinming

    2016-10-01

    Based on the structure of MOF-808, different substituents were introduced to replace hydrogen atom on the phenyl ring of MOF-808. The GCMC method was used to study the effect of functional groups on the hydrogen storage properties of MOF-808-X (X = -OH, -NO2, -CH3, -CN, -I). The H2 uptakes and isosteric heat of adsorption were simulated at 77 K. The results indicate that all these substituents have favorable impact on the hydrogen storage capacity, and -CN is found to be the most promising substituent to improve H2 uptake. These results may be helpful for the design of MOFs with higher hydrogen storage capacity. Graphical abstract Atomistic structures of MOFs. (a) The structures of MOF-808-X. (b) Model of organic linker. Atom color scheme: C, gray; H, white; O, red; X, palegreen (X = -OH, -NO2, -CH3, -CN, -I).

  5. Adsorption of Chloroform by the Rapid Response System Filter

    National Research Council Canada - National Science Library

    Karwacki, Christopher

    1997-01-01

    Adsorption equilibria and dynamic breakthrough data were measured to determine the adsorption capacity and effect of purge air on the desorption of chloroform from activated carbon simulating the Rapid Response System (RRS) filter...

  6. Highly efficient adsorption of chlorophenols onto chemically modified chitosan

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Liang-Chun [Key Laboratory of Green Chemistry and Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064 (China); National Center for Packaging Material Quality Supervision and Inspection, Chengdu Institute of Product Quality Supervision and Inspection, Chengdu 610064 (China); Meng, Xiang-Guang, E-mail: mengxgchem@163.com [Key Laboratory of Green Chemistry and Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064 (China); Fu, Jing-Wei [National Center for Packaging Material Quality Supervision and Inspection, Chengdu Institute of Product Quality Supervision and Inspection, Chengdu 610064 (China); Yang, Yu-Chong; Yang, Peng; Mi, Chun [Key Laboratory of Green Chemistry and Technology, Ministry of Education, College of Chemistry, Sichuan University, Chengdu 610064 (China)

    2014-02-15

    A novel chemically modified chitosan CS-SA-CD with phenol and β-cyclodextrin groups was prepared. The adsorptions of phenol, 2-chlorophenol (2-CP), 4-chlorophenol (4-CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP) on the functional chitosan from aqueous solution were investigated. CS-SA-CD exhibited excellent adsorption ability for chlorophenols especially for DCP and TCP. The maximum adsorption capacities of phenol, 2-CP, 4-CP, DCP and TCP on CS-SA-CD were 59.74, 70.52, 96.43, 315.46 and 375.94 mg/g, respectively. The scanning electron microscope and Brunauer–Emmett–Teller analyses revealed that the introduction of phenol group changed the surface morphology and surface properties of chitosan. The modified chitosan CS-SA-CD possesses larger surface areas (4.72 m{sup 2}/g), pore volume (7.29 × 10{sup −3} mL/g) and average pore diameter (59.99 Å) as compared to those of chitosan 3.27 m{sup 2}/g, 2.00 × 10{sup −3} mL/g and 15.95 Å, respectively. The enhanced adsorption of chlorophenols was also attributed to the interaction of hydrogen bond between Cl atom and -OH group. The adsorption of chlorophenols on CS-SA-CD followed the pseudo-second-order kinetic model. Adsorbent could be regenerated easily and the regenerated CS-SA-CD remained 80–91% adsorption efficiency.

  7. DEVELOPMENT OF A HYDROGEN MORDENITE SORBENT FOR THE CAPTURE OF KRYPTON FROM USED NUCLEAR FUEL REPROCESSING OFF-GAS STREAMS

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell Greenhalgh; Troy G. Garn; Jack D. Law

    2014-04-01

    A novel new sorbent for the separation of krypton from off-gas streams resulting from the reprocessing of used nuclear fuel has been developed and evaluated. A hydrogen mordenite powder was successfully incorporated into a macroporous polymer binder and formed into spherical beads. The engineered form sorbent retained the characteristic surface area and microporosity indicative of mordenite powder. The sorbent was evaluated for krypton adsorption capacities utilizing thermal swing operations achieving capacities of 100 mmol of krypton per kilogram of sorbent at a temperature of 191 K. A krypton adsorption isotherm was also obtained at 191 K with varying krypton feed gas concentrations. Adsorption/desorption cycling effects were also evaluated with results indicating that the sorbent experienced no decrease in krypton capacity throughout testing.

  8. Adsorption of 2 Chloroethyl Ethyl Sulfide on Silica: Binding Mechanism and Energy of a Bifunctional Hydrogen-Bond Acceptor at the Gas Surface Interface

    Science.gov (United States)

    2014-11-19

    Edwards, Wesley O. Gordon, Erin M. Durke, Christopher J. Karwacki, Diego Troya, John R. Morris 611102 c. THIS PAGE The public reporting burden for...Karwacki,∥ Diego Troya,† and John R. Morris*,† †Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States ‡Department of...Molecular Hydrogen Bonding in Salicylic Acid Derivatives. J. Mol. Struct. 2010, 948, 47−54. (33) Rivera - Rivera , L. A.; McElmurry, B. A.; Scott, K. W

  9. DFT study of CO2 and H2O co-adsorption on carbon models of coal surface.

    Science.gov (United States)

    Gao, Zhengyang; Ding, Yi

    2017-06-01

    The moisture content of coal affects the adsorption capacity of CO2 on the coal surface. Since the hydrogen bonds are formed between H2O and oxygen functional group, the H2O cluster more easily adsorbs on the coal micropore than CO2 molecule. The coal micropores are occupied by H2O molecules that cannot provide extra space for CO2 adsorption, which may leads to the reduction of CO2 adsorption capacity. However, without considering factors of micropore and oxygen functional groups, the co-adsorption mechanisms of CO2 and adsorbed H2O molecule are not clear. Density functional theory (DFT) calculations were performed to elucidate the effect of adsorbed H2O to CO2 adsorption. This study reports some typical coal-H2O···CO2 complexes, along with a detailed analysis of the geometry, energy, electrostatic potential (ESP), atoms in molecules (AIM), reduced density gradient (RDG), and energy decomposition analysis (EDA). The results show that H2O molecule can more stably adsorb on the aromatic ring surface than CO2 molecule, and the absolute values of local ESP maximum and minimum of H2O cluster are greater than CO2. AIM analysis shows a detailed interaction path and strength between atoms in CO2 and H2O, and RDG analysis shows that the interactions among CO2, H2O, and coal model belong to weak van der Waals force. EDA indicates that electrostatic and long-range dispersion terms play a primary role in the co-adsorption of CO2 and H2O. According to the DFT calculated results without considering micropore structure and functional group, it is shown that the adsorbed H2O can promote CO2 adsorption on the coal surface. These results demonstrate that the micropore factor plays a dominant role in affecting CO2 adsorption capacity, the attractive interaction of adsorbed H2O to CO2 makes little contribution.

  10. Cu and Pb Adsorption on Some Bentonitic Clays

    OpenAIRE

    İNEL, Oğuz; ALBAYRAK, Fehmi; AŞKIN, Ayşegül

    1998-01-01

    Cu2+ and Pb2+ adsorption isotherms were measured on some clay samples obtained from various regions of Turkey. Also specific surface areas of clays were determined from adsorption data of ortho-phenanthroline(OP). The adsorptions of ions and OP were studied using the batch equilibration technique as a function of adsorbate concentration. The adsorption data, over the whole range of concentrations used, follow the Langmuir adsorption isotherm. The retention capacities of the adsorbates and the...

  11. Zeolite-templated carbon materials for high-pressure hydrogen storage.

    Science.gov (United States)

    Stadie, Nicholas P; Vajo, John J; Cumberland, Robert W; Wilson, Andrew A; Ahn, Channing C; Fultz, Brent

    2012-07-03

    Zeolite-templated carbon (ZTC) materials were synthesized, characterized, and evaluated as potential hydrogen storage materials between 77 and 298 K up to 30 MPa. Successful synthesis of high template fidelity ZTCs was confirmed by X-ray diffraction and nitrogen adsorption at 77 K; BET surface areas up to ~3600 m(2) g(-1) were achieved. Equilibrium hydrogen adsorption capacity in ZTCs is higher than all other materials studied, including superactivated carbon MSC-30. The ZTCs showed a maximum in Gibbs surface excess uptake of 28.6 mmol g(-1) (5.5 wt %) at 77 K, with hydrogen uptake capacity at 300 K linearly proportional to BET surface area: 2.3 mmol g(-1) (0.46 wt %) uptake per 1000 m(2) g(-1) at 30 MPa. This is the same trend as for other carbonaceous materials, implying that the nature of high-pressure adsorption in ZTCs is not unique despite their narrow microporosity and significantly lower skeletal densities. Isoexcess enthalpies of adsorption are calculated between 77 and 298 K and found to be 6.5-6.6 kJ mol(-1) in the Henry's law limit.

  12. Novel flexible frameworks of porous cobalt(II) coordination polymers that show selective guest adsorption based on the switching of hydrogen-bond pairs of amide groups.

    Science.gov (United States)

    Uemura, Kazuhiro; Kitagawa, Susumu; Kondo, Mitsuru; Fukui, Kôichi; Kitaura, Ryo; Chang, Ho-Chol; Mizutani, Tadashi

    2002-08-16

    Four porous crystalline coordination polymers with two-dimensional frameworks of a double-edged axe-shaped motif, [[Co(NCS)(2)(3-pia)(2)] x 2 EtOH.11 H(2)O](n) (1 a), [[Co(NCS)(2)(3-pia)(2)] x 4 Me(2)CO](n) (3 a), [[Co(NCS)(2)(3-pia)(2)] x 4T HF](n) (3 b) and [[Co(NCS)(2)(3-pna)(2)](n)] (5), have been synthesized by the reaction of cobalt(II) thiocyanate with N-(3-pyridyl)isonicotinamide (3-pia) or N-(3-pyridyl)nicotinamide (3-pna). X-ray crystallographic characterization reveals that adjacent layers are stacked such that channels are created, except in 5. The channels form a hydrogen-bonded interior for guest molecules; in practice, 1 a contains ethanol and water molecules as guests in the channels with hydrogen bonds, whereas 3 b (3 a) contains tetrahydrofuran (acetone) molecules. In 1 a, the "double-edged axe-shaped" motifs in adjacent sheets are not located over the top of each other, while the motifs in 3 b stack so perfectly as to overlap each other in an edge-to-edge fashion. This subtle change in the three-dimensional framework is associated with the template effect of the guests. Compound 5 has no guest molecules and, therefore, the amide groups in one sheet are used for hydrogen-bonding links with adjacent sheets. Removal of the guest molecules from 1 a and 3 b (3 a) causes a structural conversion accompanied by a color change. Pink 1 a cannot retain its original framework and changes into a blue amorphous compound. On the other hand, the framework of pink 3 b (3 a) is transformed to a new crystalline framework of violet 4. Interestingly, 4 reverts to the original pink crystals of 3 b (3 a) when it is exposed to THF (or acetone) vapor. Spectroscopic measurements (visible, EPR, and IR) provide a clue to the crystal-to-crystal transformation; on removal of the guests, the amide groups are used to form the beta sheet-type hydrogen bonding between the sheets, and thus the framework withstands significant stress on removal of guest molecules. This mechanism is

  13. Adsorption equilibria and kinetics for phenol and cresol onto polymeric adsorbents: effects of adsorbents/adsorbates structure and interface.

    Science.gov (United States)

    Liu, Fu-Qiang; Xia, Ming-Fang; Yao, San-Li; Li, Ai-Min; Wu, Hai-Suo; Chen, Jin-Long

    2008-04-01

    Phenol and cresol (o-, m-, and p-) were selected as the adsorbates with different dipole moment (cresol>phenol, methyl being electron-drawing group) and solubility (phenol>cresol, methyl being hydrophobic group). Macropore polymers (NDA-1800 and XAD-4), hypercrosslinked polymers (NDA-100), and chemically modified adsorbents (NDA-150 and NDA-99), were comparatively used to investigate the adsorption properties including equilibria, thermodynamics and kinetics. First, all of the results about equilibria show that the adsorption data fit well to the Freundlich model. The adsorption capacity of NDA-99 and NDA-150 especially for phenol is larger in a certain extent than other three types of polymers. The hydrophobic interaction from large specific surface was mainly occurred, while the polar groups containing oxygen and amine markedly enhance the adsorption process via hydrogen interaction. Furthermore, the adsorption amount for NDA-99 and XAD-4 decrease linearly with the solubility of solutes tested. Then, the negative values of enthalpy demonstrate the predominantly exothermic and physical solid-extraction processes. Finally, the relatively more rapid adsorption process could be found onto NDA-150 than NDA-99, with the reason of the double larger pore size of the former. In conclusion, solubility of solute, together with surface area, pore size and modified groups, extremely exerts influences to the adsorption performances.

  14. Highly selective adsorption of organic dyes containing sulphonic groups using Cu2(OH)3NO3 nanosheets

    Science.gov (United States)

    Jia, Jincan; Wang, Honghong; Niu, Helin; Chen, Jingshuai; Song, Jiming; Mao, Changjie; Zhang, Shengyi; Gao, Yuanhao; Chen, Changle

    2016-09-01

    In this study, we report a facile approach to synthesize Cu2(OH)3NO3 nanosheets via simply sonochemical method, which showed high efficiency and selectivity towards the adsorption of organic dyes containing sulphonic groups. The structure and morphology of the nanosheets were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, N2 adsorption-desorption isotherms, particle size and zeta potential analysis. The adsorption results indicated that the equilibrium data coincide very well with Langmuir isotherm, and the maximum adsorption capacities for Congo red, methyl blue and methyl orange were 1864, 1270 and 959 mg g-1, respectively. The kinetic data can be explained by pseudo-second-order model. The Cu2(OH)3NO3 nanosheets also demonstrated high selectivity towards the adsorption of dyes containing sulphonic groups from mixed dye solutions. The rational mechanism of adsorption was attributed to hydrogen bonding, electrostatic attractions and ion exchanges between the dye molecules and Cu2(OH)3NO3 in the adsorption process.

  15. Preparation and characterization of surfactant-modified hydroxyapatite/zeolite composite and its adsorption behavior toward humic acid and copper(II).

    Science.gov (United States)

    Zhan, Yanhui; Lin, Jianwei; Li, Jia

    2013-04-01

    A novel composite material, i.e., surfactant-modified hydroxyapatite/zeolite composite, was used as an adsorbent to remove humic acid (HA) and copper(II) from aqueous solution. Hydroxyapatite/zeolite composite (HZC) and surfactant-modified HZC (SMHZC) were prepared and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, and field emission scanning electron microscope. The adsorption of HA and copper(II) on SMHZC was investigated. For comparison purposes, HA adsorption onto HZC was also investigated. SMHZC exhibited much higher HA adsorption capacity than HZC. The HA adsorption capacity for SMHZC decreased slightly with increasing pH from 3 to 8 but decreased significantly with increasing pH from 8 to 12. The copper(II) adsorption capacity for SMHZC increased with increasing pH from 3 to 6.5. The adsorption kinetic data of HA and copper(II) on SMHZC obeyed a pseudo-second-order kinetic model. The adsorption of HA and copper(II) on SMHZC took place in three different stages: fast external surface adsorption, gradual adsorption controlled by both film and intra-particle diffusions, and final equilibrium stage. The equilibrium adsorption data of HA on SMHZC better fitted to the Langmuir isotherm model than the Freundlich isotherm model. The equilibrium adsorption data of copper(II) on SMHZC could be described by the Langmuir, Freundlich, and Dubinin-Radushkevich isotherm models. The presence of copper(II) in solution enhanced HA adsorption onto SMHZC. The presence of HA in solution enhanced copper(II) adsorption onto SMHZC. The mechanisms for the adsorption of HA on SMHZC at pH 7 may include electrostatic attraction, organic partitioning, hydrogen bonding, and Lewis acid-base interaction. The mechanisms for the adsorption of copper(II) on SMHZC at pH 6 may include surface complexation, ion exchange, and dissolution-precipitation. The obtained results indicate that SMHZC can be used as an effective adsorbent to simultaneously remove HA and

  16. Kinetic and isotherm studies of bisphenol A adsorption onto orange albedo(Citrus sinensis): Sorption mechanisms based on the main albedo components vitamin C, flavones glycosides and carotenoids.

    Science.gov (United States)

    Kamgaing, Theophile; Doungmo, Giscard; Melataguia Tchieno, Francis Merlin; Gouoko Kouonang, Jimmy Julio; Mbadcam, Ketcha Joseph

    2017-07-03

    Orange albedo and its adsorption capacity towards bisphenol A (BPA) were studied. Adsorption experiments were conducted in batch mode at 25-55°C. Scanning electron microscopy (SEM), Energy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET) and Fourier transform infrared (FTIR) spectroscopy were used to characterise the biosorbent. The effects of various parameters including adsorption time, equilibrium pH, adsorbent dosage and initial adsorbate concentration were investigated. The optimum contact time and pH for the removal of BPA were 60 min and 2, respectively. It was found that the adsorption isotherms best matched the Freundlich model, the adsorption of BPA being multilayer and that of the albedo surface heterogeneous. From the kinetic studies, it was found that the removal of BPA best matched the pseudo-second order kinetic model. An adsorption mechanism based on the albedo surface molecules is proposed and gives a good account of π-π interactions and hydrogen bonding. Orange albedo, with a maximum BPA loading capacity of 82.36 mg g -1 (significantly higher than that of most agricultural residues), is a good candidate for BPA adsorption in aqueous media.

  17. Metal-loaded SBA-16-like silica - Correlation between basicity and affinity towards hydrogen

    Science.gov (United States)

    Ouargli-Saker, R.; Bouazizi, N.; Boukoussa, B.; Barrimo, Diana; Paola-Nunes-Beltrao, Ana-.; Azzouz, A.

    2017-07-01

    Nanoparticles of Cuo (CuNPs) and Feo (FeNPs) were dispersed in SBA-16-like silica, resulting metal-loaded materials (Cu-SBA-16 and Fe-SBA-16) with improved affinity towards hydrogen. Electron microscopy and X-ray diffraction showed that MNP dispersion occurs mainly inside SBA-16 channels. MNP incorporation was found to confer affinity to the silica surface, since higher CO2 retention capacity (CRC) was registered Cu/SBA-16 and Fe/SBA-16. This was accompanied by a significant improvement of the affinity towards hydrogen, as supported by hydrogen adsorption tests. This was explained in terms of strong hydrogen interaction with MNP and lattice oxygen atoms. The results reported herein open new prospects for SBA-16 as potential adsorbents for hydrogen storage.

  18. Hydrogenation-driven phase transition in single-layer TiSe2

    Science.gov (United States)

    Iyikanat, F.; Kandemir, A.; Ozaydin, H. D.; Senger, R. T.; Sahin, H.

    2017-12-01

    First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase of single-layer TiSe2. It is found that hydrogenation of single-layer TiSe2 is possible through adsorption of a H atom on each Se site. Our total energy and phonon calculations reveal that a structural phase transition occurs from the CDW phase to the T d phase upon full hydrogenation. Fully hydrogenated TiSe2 presents a direct gap semiconducting behavior with a band gap of 119 meV. Full hydrogenation also leads to a significant decrease in the heat capacity of single-layer TiSe2.

  19. Metal-functionalized silicene for efficient hydrogen storage.

    Science.gov (United States)

    Hussain, Tanveer; Chakraborty, Sudip; Ahuja, Rajeev

    2013-10-21

    First-principles calculations based on density functional theory are used to investigate the electronic structure along with the stability, bonding mechanism, band gap, and charge transfer of metal-functionalized silicene to envisage its hydrogen-storage capacity. Various metal atoms including Li, Na, K, Be, Mg, and Ca are doped into the most stable configuration of silicene. The corresponding binding energies and charge-transfer mechanisms are discussed from the perspective of hydrogen-storage compatibility. The Li and Na metal dopants are found to be ideally suitable, not only for strong metal-to-substrate binding and uniform distribution over the substrate, but also for the high-capacity storage of hydrogen. The stabilities of both Li- and Na-functionalized silicene are also confirmed through molecular dynamics simulations. It is found that both of the alkali metals, Li(+) and Na(+), can adsorb five hydrogen molecules, attaining reasonably high storage capacities of 7.75 and 6.9 wt %, respectively, with average adsorption energies within the range suitable for practical hydrogen-storage applications. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Novel sandwich structure adsorptive membranes for removal of 4-nitrotoluene from water

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Yuexin [College of Chemistry, Beijing Normal University, Beijing 100875 (China); School of Pharmacy, North China University of Science and Technology, Tangshan 063000 (China); Jia, Zhiqian, E-mail: zhqjia@bnu.edu.cn [College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2016-11-05

    Highlights: • Novel sandwich PES-SPES/PS-PDVB/PTFE adsorptive membranes were prepared. • The removal efficiency for 4-nitrotoluene is greater than 95% after five recycles. • The membrane showed higher adsorption capacity than that of mixed matrix membrane. - Abstract: Novel sandwich PES-SPES/PS-PDVB/PTFE adsorptive membranes were prepared by a filtration/immersion precipitation method and employed for the removal of 4-nitrotoluene from water. The static adsorption thermodynamics, kinetics, dynamic adsorption/desorption and membrane reusability were investigated. The results showed that the Freundlich model describes the adsorption isotherm satisfactorily. With increased PS-PDVB content, the maximum static adsorption capacity, partition coefficient, apparent adsorption rate constant, and dynamic adsorption capacity all significantly increased. The sandwich membranes showed much higher removal efficiency and adsorption capacity than those of mixed matrix membranes. With respect to dynamics adsorption/desorption, the sandwich membranes exhibited excellent reusability, with a removal efficiency greater than 95% even after five recycles.

  1. Evaluation of the capacity of heavy metal adsorption in exfoliated vermiculite; Avaliacao da capacidade de adsorcao de metal pesado em vermiculitas esfoliadas

    Energy Technology Data Exchange (ETDEWEB)

    Lima, J.F.; Silva, P.S.; Hanken, R.B.L. [Universidade Federal de Campina Grande (UAEMa/UFCG), PB (Brazil). Unidade Academica de Engenharia de Materiais; Raposo, C.M.O., E-mail: raposo@dmg.ufcg.edu.b [Universidade Federal de Campina Grande (UAMG/UFCG), Bodocongo, PB (Brazil). Unidade Academica de Mineracao e Geologia

    2009-07-01

    Many groups from modern society have seen with attention the issues of pollutants, generally present in nature, those same that have caused irreversible damages to the environment. The Vermiculite, a phyllosilicate, with t-o-t structure, have high interlamelar charge, has been studied as cationic exchanger, whose application when exfoliated, are increased. This work has the objective of evaluate the absorption capacity of chromium (III), in different concentrations, in high, slim and medium concentrations of exfoliated vermiculites. The results obtained from the characterization by spectroscopy in infrared and by diffraction of x-ray from prepared solids showed important variations in the quantity of adsorbed metal in order the size of the concentrated particles. (author)

  2. Fabrication of hybrid magnetic Sr5xBa3x(PO4)3(OH)/Fe3O4 nanorod and its highly efficient adsorption performance for acid fuchsin dye

    Science.gov (United States)

    Yin, Xiaoju; Zhang, Fan; Zhang, Weihua

    2015-12-01

    The hybrid magnetic Sr5xBa3x(PO4)3(OH)/Fe3O4 (SBPF) nanorod was prepared and characterized using different techniques, such as SEM, EDS, TEM, SAED, HRTEM, XRD, and FT-IR. Adsorption studies of acid fuchsin (AF) from aqueous solution with respect to the pH, temperature, time, initial dye concentration, and sorbent dosage were investigated. The Freundlich adsorption model was applied to describe the equilibrium isotherms. The maximal AF uptake by SBPF was 1590 mg/g in the test. Kinetics parameters of the adsorption process indicated that it followed the pseudo-second order equation, and the maximum sorption capacity calculated from the pseudo-second-order rate equation was 909 mg/g which was close to the experimental value. Adsorption thermodynamics study indicated the spontaneous nature and exothermic of the adsorption process. The removal of AF was attributed to the hydrogen bond and ionic interactions. Moreover, SBPF was easily recovered, and the adsorption capacity was approximately 97.7% of the initial saturation adsorption capacity after being used five times.

  3. The potential of organic polymer-based hydrogen storage materials.

    Science.gov (United States)

    Budd, Peter M; Butler, Anna; Selbie, James; Mahmood, Khalid; McKeown, Neil B; Ghanem, Bader; Msayib, Kadhum; Book, David; Walton, Allan

    2007-04-21

    The challenge of storing hydrogen at high volumetric and gravimetric density for automotive applications has prompted investigations into the potential of cryo-adsorption on the internal surface area of microporous organic polymers. A range of Polymers of Intrinsic Microporosity (PIMs) has been studied, the best PIM to date (a network-PIM incorporating a triptycene subunit) taking up 2.7% H(2) by mass at 10 bar/77 K. HyperCrosslinked Polymers (HCPs) also show promising performance as H(2) storage materials, particularly at pressures >10 bar. The N(2) and H(2) adsorption behaviour at 77 K of six PIMs and a HCP are compared. Surface areas based on Langmuir plots of H(2) adsorption at high pressure are shown to provide a useful guide to hydrogen capacity, but Langmuir plots based on low pressure data underestimate the potential H(2) uptake. The micropore distribution influences the form of the H(2) isotherm, a higher concentration of ultramicropores (pore size <0.7 nm) being associated with enhanced low pressure adsorption.

  4. Hydrogen Fuel Cells and Storage Technology: Fundamental Research for Optimization of Hydrogen Storage and Utilization

    Energy Technology Data Exchange (ETDEWEB)

    Perret, Bob; Heske, Clemens; Nadavalath, Balakrishnan; Cornelius, Andrew; Hatchett, David; Bae, Chusung; Pang, Tao; Kim, Eunja; Hemmers, Oliver

    2011-03-28

    Design and development of improved low-cost hydrogen fuel cell catalytic materials and high-capacity hydrogenn storage media are paramount to enabling the hydrogen economy. Presently, effective and durable catalysts are mostly precious metals in pure or alloyed form and their high cost inhibits fuel cell applications. Similarly, materials that meet on-board hydrogen storage targets within total mass and volumetric constraints are yet to be found. Both hydrogen storage performance and cost-effective fuel cell designs are intimately linked to the electronic structure, morphology and cost of the chosen materials. The FCAST Project combined theoretical and experimental studies of electronic structure, chemical bonding, and hydrogen adsorption/desorption characteristics of a number of different nanomaterials and metal clusters to develop better fundamental understanding of hydrogen storage in solid state matrices. Additional experimental studies quantified the hydrogen storage properties of synthesized polyaniline(PANI)/Pd composites. Such conducting polymers are especially interesting because of their high intrinsic electron density and the ability to dope the materials with protons, anions, and metal species. Earlier work produced contradictory results: one study reported 7% to 8% hydrogen uptake while a second study reported zero hydrogen uptake. Cost and durability of fuel cell systems are crucial factors in their affordability. Limits on operating temperature, loss of catalytic reactivity and degradation of proton exchange membranes are factors that affect system durability and contribute to operational costs. More cost effective fuel cell components were sought through studies of the physical and chemical nature of catalyst performance, characterization of oxidation and reduction processes on system surfaces. Additional development effort resulted in a new hydrocarbon-based high-performance sulfonated proton exchange membrane (PEM) that can be manufactured at low

  5. A study on hydrogen-storage behaviors of nickel-loaded mesoporous MCM-41.

    Science.gov (United States)

    Park, Soo-Jin; Lee, Seul-Yi

    2010-06-01

    The objective of the present work was to investigate the possibility of improving the hydrogen-storage capacity of mesoporous MCM-41 containing nickel (Ni) oxides (Ni/MCM-41). The MCM-41 and Ni/MCM-41 were prepared using a hydrothermal process as a function of Ni content (2, 5, and 10 wt.% in the MCM-41). The surface functional groups of the Ni/MCM-41 were identified by Fourier transform infrared spectroscopy (FTIR). The structure and morphology of the Ni/MCM-41 were characterized by X-ray diffraction (XRD) and field emission transmission electron microscopy (FE-TEM). XRD results showed a well-ordered hexagonal pore structure; FE-TEM also revealed, as a complementary technique, the structure and pore size. The textural properties of the Ni/MCM-41 were analyzed using N(2) adsorption isotherms at 77 K. The hydrogen-storage capacity of the Ni/MCM-41 was evaluated at 298 K/100 bar. It was found that the presence of Ni on mesoporous MCM-41 created hydrogen-favorable sites that enhanced the hydrogen-storage capacity by a spillover effect. Furthermore, it was concluded that the hydrogen-storage capacity was greatly influenced by the amount of nickel oxide, resulting in a chemical reaction between Ni/MCM-41 and hydrogen molecules. Crown Copyright © 2010. Published by Elsevier Inc. All rights reserved.

  6. Development of Formaldehyde Adsorption using Modified Activated Carbon – A Review

    Directory of Open Access Journals (Sweden)

    W.D.P Rengga

    2012-11-01

    Full Text Available Gas storage is a technology developed with an adsorptive storage method, in which gases are stored as adsorbed components on the certain adsorbent. Formaldehyde is one of the major indoor gaseous pollutants. Depending on its concentration, formaldehyde may cause minor disorder symptoms to a serious injury. Some of the successful applications of technology for the removal of formaldehyde have been reported. However, this paper presents an overview of several studies on the elimination of formaldehyde that has been done by adsorption method because of its simplicity. The adsorption method does not require high energy and the adsorbent used can be obtained from inexpensive materials. Most researchers used activated carbon as an adsorbent for removal of formaldehyde because of its high adsorption capacity. Activated carbons can be produced from many materials such as coals, woods, or agricultural waste. Some of them were prepared by specific activation methods to improve the surface area. Some researchers also used modified activated carbon by adding specific additive to improve its performance in attracting formaldehyde molecules. Proposed modification methods on activation and additive impregnated carbon are thus discussed in this paper for future development and improvement of formaldehyde adsorption on activated carbon. Specifically, a waste agricultural product is chosen for activated carbon raw material because it is renewable and gives an added value to the materials. The study indicates that the performance of the adsorption of formaldehyde might be improved by using modified activated carbon. Bamboo seems to be the most appropriate raw materials to produce activated carbon combined with applying chemical activation method and addition of metal oxidative catalysts such as Cu or Ag in nano size particles. Bamboo activated carbon can be developed in addition to the capture of formaldehyde as well as the storage of adsorptive hydrogen gas that

  7. Adsorption of polynuclear aromatic hydrocarbons from aqueous

    African Journals Online (AJOL)

    higher adsorption capacities for the adsorption of various PAH molecules compared with sodium dodecyl sulfate modified and humic ... sample was dried at 50 oC pulverized and sieved through 0.5 mm sieve. This sample is ... extractor (SPME) coupled with gas chromatography-mass spectrometer (GC-MS). This procedure ...

  8. Preparation of Si-carbon nanotube composite by decomposition of tetramethylsilane (TMS and its hydrogen storage property

    Directory of Open Access Journals (Sweden)

    Tatsumi Ishihara, Masashi Nakasu, Isamu Yasuda and Hiroshige Matsumoto

    2006-01-01

    Full Text Available Hydrogen storage property of Si-carbon nanotube composite was studied. It was found that the carbon nanotube coated Si particle was prepared by the decomposition of tetramethylsilane by using Ni catalyst. The obtained composite was consisted of the spherical Si particle with 300 nm diameter and the surface of Si particle was coated with carbon nanotube with 10 nm diameter. The obtained Si-carbon nanotube composite shows a fairly large hydrogen storage capacity of 2.5 wt%. The amount of storage H2 increased with increasing the preparation temperature and the largest hydrogen storage amount could be achieved at 1273 K for 6 h. Fairly large hydrogen storage capacity could be sustained after 3 cycles of adsorption and desorption.

  9. Adsorption of Atenolol on Kaolinite

    Directory of Open Access Journals (Sweden)

    Yingmo Hu

    2015-01-01

    Full Text Available In this study the