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Sample records for hydrogen adsorption studies

  1. 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 ...

  2. Hydrogen Adsorption in Zeolite Studied with Sievert and Thermogravimetric Methods

    International Nuclear Information System (INIS)

    Lesnicenoks, P; Sivars, A; Grinberga, L; Kleperis, J

    2012-01-01

    Natural clinoptilolite (mixture from clinoptilolite, quartz and muscovite) is activated with palladium and tested for hydrogen adsorption capability at temperatures RT - 200°C. Thermogravimetric and volumetric methods showed that zeolite activated with palladium (1.25%wt) shows markedly high hydrogen adsorption capacity - up to 3 wt%. Lower amount of adsorbed hydrogen (∼1.5 wt%) was found for raw zeolite and activated with higher amount of palladium sample. Hypothesis is proposed that the heating of zeolite in argon atmosphere forms and activates the pore structure in zeolite material, where hydrogen encapsulation (trapping) is believed to occur when cooling down to room temperature. An effect of catalyst (Pd) on hydrogen sorption capability is explained by spillover phenomena were less-porous fractions of natural clinoptilolite sample (quartz and muscovite) are involved.

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

    Indian Academy of Sciences (India)

    tive adsorption of H2 onto the minimum energy copper clusters by using the density ... theoretical study of molecular oxygen and atomic oxy- gen adsorption onto small ...... the values for all singlet spin states are zero, indicating that no ...

  4. Hydrogen purification by periodic adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Barg, Christian; Secchi, Argimiro R.; Trierweiler, Jorge O. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Dept. de Engenharia Quimica]. E-mail: cbarg@enq.ufrgs.br; arge@enq.ufrgs.br; jorge@enq.ufrgs.br

    2000-07-01

    The periodic adsorption processes have been widely used for industrial applications, mainly because it spends less energy than the usual gas separation processes, like the cryogenic distillation. The largest commercial application of periodic adsorption processes is the pressure swing adsorption (PSA) applied to hydrogen purification. Although its wide use in the chemical and petrochemical industry, there are no reports in the open literature about complete modeling studies of a complex commercial unit, with multiple adsorbents and multiple beds and several feed components. This study has as objective the modeling, optimization and dynamical analysis of an industrial PSA unit for hydrogen purification. (author)

  5. 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.

  6. A computational study on the hydrogen adsorption capacity of various lithium-doped boron hydrides.

    Science.gov (United States)

    Pan, Sudip; Giri, Santanab; Chattaraj, Pratim K

    2012-02-05

    An aromatic boron hydride B(3)H(3)(2-) and its various Li/Li(+) doped isomers have been studied at the B3LYP/6-311+G(d) and M06/6-311+G(d) levels of theory to assess their hydrogen storage potential. Different types of interaction energies, reaction enthalpies and reaction electrophilicities associated with the hydrogen adsorption process suggest that B(3)H(3)(2-) itself and some of its Li-decorated analogues may turn out to be effective hydrogen storage material. Nucleus independent chemical shift and conceptual density functional theory based reactivity descriptors lend additional support. The temperature-pressure phase diagram identifies the temperature-pressure zone where the reaction Gibbs free energy for the hydrogen adsorption is negative making it a thermodynamically feasible process. Copyright © 2011 Wiley Periodicals, Inc.

  7. Study of the secondary electron energy spectrum of clean aluminium modification during oxygen adsorption, hydrogen adsorption or carbon segregation

    International Nuclear Information System (INIS)

    Pellerin, Francois

    1981-01-01

    The first part of this work is a review of both theoretical and experimental aspects of the fine structure appearing in the Secondary Electron Spectrum (SES) and in the electron energy loss spectrum. In the second part, we report the results of a study of the SES and ELS spectra of clean and gas covered aluminium. The use of very low primary electron energies (E p ≤ 30 eV) enables the detection of previously unobserved peaks in the ELS spectra of clean and oxygen covered aluminium. They are attributed to single electron excitations. Furthermore, a very large peak appears in the SES spectrum during oxygen or carbon adsorption on aluminium. It is interpreted in terms of interaction of the background electrons with the valence electrons of the surface. Molecular hydrogen adsorption is observed on Ta, Pt, Al 2 O 3 , Si. It is responsible for an ELS peak located 13 eV below the elastic peak. Furthermore, on silicon, the chemisorbed hydrogen form can be distinguished from the molecular form with the help of ELS. Finally, some examples are given of the application of these results to surface imaging. (author) [fr

  8. Structural and electronic properties of hydrogen adsorptions on BC3 sheet and graphene: a comparative study

    International Nuclear Information System (INIS)

    Chuang, Feng-Chuan; Huang, Zhi-Quan; Lin, Wen-Huan; Albao, Marvin A; Su, Wan-Sheng

    2011-01-01

    We have systematically investigated the effect of hydrogen adsorption on a single BC 3 sheet as well as graphene using first-principles calculations. Specifically, a comparative study of the energetically favorable atomic configurations for both H-adsorbed BC 3 sheets and graphene at different hydrogen concentrations ranging from 1/32 to 4/32 ML and 1/8 to 1 ML was undertaken. The preferred hydrogen arrangement on the single BC 3 sheet and graphene was found to have the same property as that of the adsorbed H atoms on the neighboring C atoms on the opposite sides of the sheet. Moreover, at low coverage of H, the pattern of hydrogen adsorption on the BC 3 shows a proclivity toward formation on the same ring, contrasting their behavior on graphene where they tend to form the elongated zigzag chains instead. Lastly, both the hydrogenated BC 3 sheet and graphene exhibit alternation of semiconducting and metallic properties as the H concentration is increased. These results suggest the possibility of manipulating the bandgaps in a single BC 3 sheet and graphene by controlling the H concentrations on the BC 3 sheet and graphene.

  9. Hydrogen Adsorption on Nanoporous Biocarbon

    Science.gov (United States)

    Wood, M. B.; Burress, J. W.; Lapilli, C. M.; Pfeifer, P.; Shah, P. S.; Suppes, G. J.; Dillon, A. C.; Parilla, P. A.

    2007-03-01

    As a part of the Alliance for Collaborative Research in Alternative Fuel Technology (http://all-craft.missouri.edu) we study activated carbons made from corncob, optimized for storing methane and hydrogen (H2) by physisorption at low pressure. We report here: (a) storage capacities of 73-91 g H2/kg carbon at 77 K and 47 bar, validated in three different laboratories (the 2010 DOE target is 60 g H2/kg system); (b) binding energies from H2 adsorption isotherms (c) temperature-programmed desorption data; (d) degree of graphitization of the carbon surface from Raman spectra; (e) pore structure of carbon from nitrogen and methane adsorption isotherms, and small-angle x-ray scattering. The structural analysis shows that the carbon is highly microporous and that the pore space is highly correlated (micropores do not scatter independently).

  10. Adsorption and desorption of hydrogen and carbon monoxide were studied on alumina-supported iridium catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Etherton, B.P.

    1980-01-01

    The adsorption and desorption of hydrogen and carbon monoxide were studied on alumina-supported iridium catalysts which were examined by a scanning transmission electron microscope (STEM). The metal particle size and number of particles per area of catalyst increased with increasing metal loading. The particles were approx. 10 A. in diameter, cubo-octahedral shaped, and approx. 80-90% disperse. The STEM electron beam caused negligible damage to the samples. Hydrogen adsorption measurements showed that the hydrogen-iridium atom ratio was 1.2:1-1.3:1 and increased with decreasing metal loading. Temperature-programed desorption showed four types of adsorbed hydrogen desorbing at -90/sup 0/C (I), 15/sup 0/C (IV), 115/sup 0/C (II), and 245/sup 0/C (III). Types II and IV desorb from single atom sites and Types I and III from multiple atom sites. Type I is in rapid equilibrium with the gas phase. All desorption processes appear to be first order. Carbon monoxide adsorbed nondissociatively at 25/sup 0/C with approx. 0.7:1 CO/Ir atom ratio. It adsorbed primarily in linear forms at low coverage, but a bridged form appeared at high coverage.

  11. Multiscale Study of Hydrogen Adsorption on Six Designed Covalent Organic Frameworks Based on Porphyrazine, Cyclobutane and Scandium

    International Nuclear Information System (INIS)

    Li Le-Le; Gao Teng-Fei; Zhang Ruan-Yu; Zhang Hong

    2014-01-01

    The first-principles method of hydrogen adsorption is used to investigate the interaction of H_2 with the scandium-porphyrazine (Sc-Pz) and porphyrazine (Pz) clusters. The result shows that the interaction of H_2 with Sc-Pz is stronger than with Pz. Then grand canonical Monte Carlo simulations are used to investigate hydrogen adsorption in six designed covalent organic frameworks (COFs), which are designed based on porphyrazine, cyclobutane and scandium. When the pressure is from 0.1 to 100 bar and the temperature is 298 K and 77 K, the hydrogen adsorption capacities of the six COFs are calculated. We further study the importance of Sc and fillers to improve the H_2 uptake in the modified COFs by analyzing the isosteric heat of hydrogen adsorption. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  12. Adsorption of molecular hydrogen on nanostructered surfaces

    International Nuclear Information System (INIS)

    Uranga Piña, Llinersy; Martínez Mesa, Aliezer; Seifert, Gotthard

    2015-01-01

    Were investigated the effect of the structural characteristics of model nanoporous environments on the adsorption of molecular hydrogen. The adsorption properties of the target nanostructures (graphene and ZnO sheets, carbon foams, metal-organic frameworks) are evaluated in a broad range of thermodynamic conditions. The study is carried out within the density functional theory for quantum fluids at finite temperature (QLDFT), which allows to account for the many-body and quantum delocalization effects in a single theoretical framework. The exchange-correlation (excess) functional is derived from the empirical equation of state of the homogeneous system. We focus on the evaluation of hydrogen storage capacities of the substrates and on the emergence of quantum effects triggered by the confinement imposed by the host structure. The approach provides accurate estimates of the hydrogen storage capacities for realistic adsorptive media. The relation between the microscopic structure of the hydrogen fluid and the calculated adsorption properties is also addressed. (full text)

  13. Theoretical study of hydrogen adsorption of graphene and carbon nanotubes decorated with palladium

    International Nuclear Information System (INIS)

    Lopez Corral, Ignacio; German, Estefania; Volpe, Maria A; Brizuela, Graciela; Juan, Alfredo

    2008-01-01

    Since their discovery in 1991, carbon nanotubes (CNT) have awakened great interest in materials science thanks to their extraordinary structural, electronic and mechanical properties which facilitate their application in many different areas. One of the most promising applications is the possibility of using CNT to store hydrogen for use in small scale fuel cells. Unfortunately, experimental studies performed some years ago have often led to controversial conclusions, causing a continuing debate that has still not been resolved. The most recent work suggests that the storage of hydrogen for practical purposes can be achieved with CNT decorated with transition metals, for example Pd. In this context, theoretical modeling methods have to be used for a detailed understanding of the influence and scope of this type of modification in the interaction of the nanotubes with atomic or molecular hydrogen. This work studied hydrogen adsorption in single-walled carbon nanotubes (SWCNT) doped with Pd atoms, using density functional theory (DFT) and semi-empirical methods. As a preliminary approximation to the system a graphene sheet was used, modeled with a 190 atom cluster of C in a hexagonal arrangement, on which a single Pd atom was placed in adsorption sites. Then C 190 clusters were used to simulate two different types of SWCNT: the zigzag SWCNT of quirality (10.0) and the armchair SWCNT of quirality (5.5), both decorated similarly on the graphene. Geometric optimization procedures for the system's different components were carried out with these models, and then the changes produced during the adsorption process in the electronic occupation of atomic orbitals and unions, for which crystal orbital overlap population (COOP) curves and overlap population (OP) values were evaluated. The results obtained with the graphene and nanotube approximations are in agreement and show that the SWCNT modified with Pd have more capacity to trap hydrogen than the non doped SWCNT. The

  14. 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.

  15. Hydrogen adsorption in new carbon materials

    Energy Technology Data Exchange (ETDEWEB)

    Zubizarreta, L.; Arenillas, A.; Rubiera, F.; Pis, J.J. [Instituto Nacional del Carbon, CSIC, Apartado 73, 33080 Oviedo (Spain)

    2006-07-01

    Hydrogen physi-sorption on porous carbon materials is one among the different technologies which could be used for hydrogen storage. In addition hydrogen spillover on a carbon supports can enhance the hydrogen adsorption capacities obtained by physi-sorption. In this study two different carbon supports were synthesised: carbon gels and carbon microspheres. Carbon microspheres were doped with Ni(NO{sub 3}){sub 2} to study the hydrogen spillover on carbon support. The texture of the materials was characterised by CO{sub 2} adsorption at 0 C and their hydrogen storage capacity was evaluated at -196 and 10 C with a Micromeritics Tristar 3000, and at room temperature with a high pressure gravimetric analyser. (authors)

  16. Hydrogen adsorption in new carbon materials

    International Nuclear Information System (INIS)

    Zubizarreta, L.; Arenillas, A.; Rubiera, F.; Pis, J.J.

    2006-01-01

    Hydrogen physi-sorption on porous carbon materials is one among the different technologies which could be used for hydrogen storage. In addition hydrogen spillover on a carbon supports can enhance the hydrogen adsorption capacities obtained by physi-sorption. In this study two different carbon supports were synthesised: carbon gels and carbon microspheres. Carbon microspheres were doped with Ni(NO 3 ) 2 to study the hydrogen spillover on carbon support. The texture of the materials was characterised by CO 2 adsorption at 0 C and their hydrogen storage capacity was evaluated at -196 and 10 C with a Micromeritics Tristar 3000, and at room temperature with a high pressure gravimetric analyser. (authors)

  17. Optimization Study of Hydrogen Gas Adsorption on Zig-zag Single-walled Carbon Nanotubes: The Artificial Neural Network Analysis

    Science.gov (United States)

    Nasruddin; Lestari, M.; Supriyadi; Sholahudin

    2018-03-01

    The use of hydrogen gas in fuel cell technology has a huge opportunity to be applied in upcoming vehicle technology. One of the most important problems in fuel cell technology is the hydrogen storage. The adsorption of hydrogen in carbon-based materials attracts a lot of attention because of its reliability. This study investigated the adsorption of hydrogen gas in Single-walled Carbon Nano Tubes (SWCNT) with chilarity of (0, 12), (0, 15), and (0, 18) to find the optimum chilarity. Artificial Neural Networks (ANN) can be used to predict the hydrogen storage capacity at different pressure and temperature conditions appropriately, using simulated series of data. The Artificial Neural Network is modeled as a predictor of the hydrogen adsorption capacity which provides solutions to some deficiencies in molecular dynamics (MD) simulations. In a previous study, ANN configurations have been developed for 77k, 233k, and 298k temperatures in hydrogen gas storage. To prepare this prediction, ANN is modeled to find out the configurations that exist in the set of training and validation of specified data selection, the distance between data, and the number of neurons that produce the smallest error. This configuration is needed to make an accurate artificial neural network. The configuration of neural network was then applied to this research. The neural network analysis results show that the best configuration of artificial neural network in hydrogen storage is at 233K temperature i.e. on SWCNT with chilarity of (0.12).

  18. A theoretical study of hydrogen atoms adsorption and diffusion on PuO_2 (110) surface

    International Nuclear Information System (INIS)

    Yu, H.L.; Tang, T.; Zheng, S.T.; Shi, Y.; Qiu, R.Z.; Luo, W.H.; Meng, D.Q.

    2016-01-01

    The mechanisms of adsorption and diffusion of hydrogen atoms on the PuO_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_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_2 surface is mainly inhibited from hydrogen atom diffusion from surface to subsurface. - Highlights: • H atoms adsorption on PuO_2 (110) surface are investigated by GGA + U. • Both chemisorption and physisorption exist for H atoms adsorption configurations. • H atoms migration into PuO_2 (100) surface are inhibited with the barrier of 2.15 eV. • H atoms diffusion on PuO_2 (110) surface are difficult at room temperature.

  19. A study on hydrogen adsorption behaviors of open-tip carbon nanocones

    International Nuclear Information System (INIS)

    Liao Mingliang

    2012-01-01

    Hydrogen adsorption behaviors of single-walled open-tip (tip-truncated) carbon nanocones (CNCs) with apex angles of 19.2° at temperatures of 77 and 300 K were investigated by the molecular dynamics simulations. Four nanomaterials (including three CNCs with different dimensions and a reference CNT) were analyzed to examine the hydrogen adsorption behaviors and influences of cone sharpness on the behaviors of the CNCs. Physisorption of hydrogen molecules could be observed from the distribution pattern of the hydrogen molecules adsorbed on the nanomaterials. Because of the cone geometry effect, the open-tip CNCs could have larger storage weight percentage and less desorption of hydrogen molecules (caused by the temperature growth) on their outer surfaces, as compared with those of the reference CNT. The hydrogen molecules inside the CNCs and the reference CNT, however, were noted to have similar desorption behaviors owing to the confinement effects from the structures of the nanomaterials. In addition, the sharper CNC could have higher storage weight percentage but the cone sharpness does not have evident enhancement in the average adsorption energy of the CNC. Combination of confinement and repulsion effects existing near the tip region of the CNC would be responsible for the non-enhancement feature.

  20. Hydrogen and helium adsorption on potassium

    International Nuclear Information System (INIS)

    Garcia, R.; Mulders, N.; Hess, G.

    1995-01-01

    A previous quartz microbalance study of adsorption of helium on sodium indicates that the inert layer is surprisingly small. Similar experiments with hydrogen on sodium show layer by layer growth below a temperature of 7K. These results motivated the authors to extend the experiments to lower temperatures. A suitable apparatus, capable of reaching 0.45 K, while still enabling them to do in situ alkali evaporation, has been constructed. The authors will report on the results of microbalance adsorption experiments of helium and hydrogen on potassium

  1. 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)

  2. 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)

  3. A study on hydrogen storage through adsorption in nano-structured carbons

    International Nuclear Information System (INIS)

    Langohr, D.

    2004-10-01

    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)

  4. FTIR spectroscopic and computational studies on hydrogen adsorption on the zeolite Li-FER

    Czech Academy of Sciences Publication Activity Database

    Nachtigall, Petr; Garrone, E.; Palomino, G. T.; Delgado, M. R.; Nachtigallová, Dana; Areán, C. O.

    2006-01-01

    Roč. 8, č. 19 (2006), s. 2286-2292 ISSN 1463-9076 R&D Projects: GA MŠk(CZ) LC512; GA ČR(CZ) GA203/06/0324 Grant - others:UIB(ES) MAT-2005-05350; MIUR(IT) FISR2004 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption * hydrogen storage * spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.892, year: 2006

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

    International Nuclear Information System (INIS)

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

    2009-01-01

    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 (Cu 3 (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 H 2 -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 H 2 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 H 2 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Craig M; Liu Yun; Yildirim, Taner [National Institute of Standards and Technology Center for Neutron Research, 100 Bureau Drive, MS 6102 (United States); Peterson, Vanessa K [Bragg Institute, Australian Nuclear Science and Technology Organisation, Menai, NSW 2234 (Australia); Kepert, Cameron J [School of Chemistry, The University of Sydney, NSW 2006 (Australia)], E-mail: craig.brown@nist.gov

    2009-05-20

    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 (Cu{sub 3}(1,3,5-benzenetricarboxylate){sub 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 H{sub 2}-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 H{sub 2} 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 H{sub 2} 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.

  7. 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.

  8. Ab initio study of hydrogen adsorption on benzenoid linkers in metal-organic framework materials

    International Nuclear Information System (INIS)

    Gao Yi; Zeng, X C

    2007-01-01

    We have computed the energies of adsorption of molecular hydrogen on a number of molecular linkers in metal-organic framework solid materials using density functional theory (DFT) and ab initio molecular orbital methods. We find that the hybrid B3LYP (Becke three-parameter Lee-Yang-Parr) DFT method gives a qualitatively incorrect prediction of the hydrogen binding with benzenoid molecular linkers. Both local-density approximation (LDA) and generalized gradient approximation (GGA) DFT methods are inaccurate in predicting the values of hydrogen binding energies, but can give a qualitatively correct prediction of the hydrogen binding. When compared to the more accurate binding-energy results based on the ab initio Moeller-Plesset second-order perturbation (MP2) method, the LDA results may be viewed as an upper limit while the GGA results may be viewed as a lower limit. Since the MP2 calculation is impractical for realistic metal-organic framework systems, the combined LDA and GGA calculations provide a cost-effective way to assess the hydrogen binding capability of these systems

  9. Hydrogen adsorption in metal-decorated silicon carbide nanotubes

    Science.gov (United States)

    Singh, Ram Sevak; Solanki, Ankit

    2016-09-01

    Hydrogen storage for fuel cell is an active area of research and appropriate materials with excellent hydrogen adsorption properties are highly demanded. Nanotubes, having high surface to volume ratio, are promising storage materials for hydrogen. Recently, silicon carbide nanotubes have been predicted as potential materials for future hydrogen storage application, and studies in this area are ongoing. Here, we report a systematic study on hydrogen adsorption properties in metal (Pt, Ni and Al) decorated silicon carbide nanotubes (SiCNTs) using first principles calculations based on density functional theory. The hydrogen adsorption properties are investigated by calculations of adsorption energy, electronic band structure, density of states (DOS) and Mulliken charge population analysis. Our findings show that hydrogen adsorptions on Pt, Ni and Al-decorated SiCNTs undergo spontaneous exothermic reactions with significant modulation of electronic structure of SiCNTs in all cases. Importantly, according to the Mulliken charge population analysis, dipole-dipole interaction causes chemisorptions of hydrogen in Pt, Ni and Al decorated SiCNTs with formation of chemical bonds. The study is a platform for the development of metal decorated SiCNTs for hydrogen adsorption or hydrogen storage application.

  10. Hydrogen Adsorption on Ga2O3 Surface: A Combined Experimental and Computational Study

    Energy Technology Data Exchange (ETDEWEB)

    Pan, Yun-xiang; Mei, Donghai; Liu, Chang-jun; Ge, Qingfeng

    2011-05-03

    In the present work, hydrogen adsorption on the Ga2O3 surfaces was investigated using Fourier transform infrared spectroscopy (FTIR) measurements and periodic density functional theory (DFT) calculations. Both the FTIR and DFT studies suggest that H2 dissociates on the Ga2O3 surfaces, producing OH and GaH species. The FTIR bands at 3730, 3700, 3630 and 3600 cm-1 are attributed to the vibration of the OH species whereas those at 2070 and 1990 cm-1 to the GaH species. The structures of the species detected in experiments are established through a comparison with the DFT calculated stretching frequencies. The O atom of the experimentally detected OH species is believed to originate from the surface O3c atom. On the other hand, the H atom that binds the coordinately unsaturated Ga atom results in the experimentally detected GaH species. Dissociation of H2 on the perfect Ga2O3 surface, with the formation of both OH and GaH species, is endothermic and has an energy barrier of 0.90 eV. In contrast, H2 dissociation on the defective Ga2O3 surface with oxygen vacancies, which mainly produces GaH species, is exothermic, with an energy barrier of 0.61 eV. Accordingly, presence of the oxygen vacancies promotes H2 dissociation and production of GaH species on the Ga2O3 surfaces. Higher temperatures are expected to favor oxygen vacancy creation on the Ga2O3 surfaces, and thereby benefit the production of GaH species. This analysis is consistent with the FTIR results that the bands assigned to GaH species become stronger at higher temperatures. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  11. 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 structural information obtained by high resolution scanning tunneling microscopy (STM), in particular on the abundance of specific adsorption ensembles at different Pd surface concentrations, with information on the adsorption properties derived from temperature programmed desorption (TPD) spectroscopy...... 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...

  12. Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Abdullahi, Yusuf Zuntu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Kaduna State University, P.M.B. 2339, Kaduna State (Nigeria); Rahman, Md. Mahmudur, E-mail: mahmudur@upm.edu.my [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Shuaibu, Alhassan [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Nigerian Defence Academy, P.M.B 2109 Kaduna (Nigeria); Abubakar, Shamsu [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Department of Physics, Faculty of Science, Yobe State University, P.M.B. 1144, Yobe State (Nigeria); Zainuddin, Hishamuddin [Department of Physics, Faculty of Science, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Institute for Mathematical Research, Universiti Putra Malaysia, 43400 UPM Serdang, Selangor (Malaysia); Muhida, Rifki [Department of Physics-Energy Engineering, Surya University, Gedung 01 Scientia Business Park, Jl. Boulevard Gading Serpong Blok O/1, Summarecon Serpong, Tangerang 15810, Banten (Indonesia); Setiyanto, Henry [Analytical Chemistry Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha no. 10, Bandung 40132 (Indonesia)

    2014-08-15

    In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices.

  13. Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons

    International Nuclear Information System (INIS)

    Abdullahi, Yusuf Zuntu; Rahman, Md. Mahmudur; Shuaibu, Alhassan; Abubakar, Shamsu; Zainuddin, Hishamuddin; Muhida, Rifki; Setiyanto, Henry

    2014-01-01

    In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based on density-functional theory with the generalized gradient approximation. Calculation shows that Mn atom situated on the ribbons of A-BNNRs is the most stable configuration, where the bonding is more pronounced. The projected density of states (PDOS) of the favored configuration has also been computed. It has been found that the covalent bonding of boron (B), nitrogen (N) and Mn is mainly contributed by s, d like-orbitals of Mn and partially occupied by the 2p like-orbital of N. The difference in energy between the inner and the edge adsorption sites of A-BNNRs shows that Mn atoms prefer to concentrate at the edge sites. The electronic structures of the various configurations are wide, narrow-gap semiconducting and half-metallic, and the magnetic moment of Mn atoms are well preserved in all considered configurations. This has shown that the boron nitride (BN) sheet covered with Mn atoms demonstrates additional information on its usefulness in future spintronics, molecular magnet and nanoelectronics devices.

  14. Hydrogen adsorption in doped porous carbons

    International Nuclear Information System (INIS)

    L Balan; L Duclaux; S Los

    2005-01-01

    Full text of publication follows: Hydrogen is a clean fuel that will be used in automotive transport when the problem of storage will be solved. The difficulties of H 2 storage (available space, security and performance, etc...) require a material that can store 5 weight % of hydrogen. Research is focused on new materials that can assume the constraints imposed by the automotive applications. Among these materials, the nano-structured carbons (nano-fibers and single walled carbon nano-tubes) were claimed to be promising by numerous authors [1-3]. The more promising carbon materials for hydrogen adsorption are those having micropores (i. e. single walled carbon nano-tubes and activated carbon), for which the energy of sorption of hydrogen molecules is theoretically higher [7-8]. Presently, the best performance of hydrogen adsorption was found in super-activated microporous carbons sorbing 5 weight % at 77 K, and almost 0.5 % at room temperature and 6 MPa [9]. Up to now, the performance of these materials can still be improved as the known mechanism of sorption in these carbon materials: physi-sorption controlled by Van der Waals attractive forces through London interaction is efficient at cryogenic temperatures (77 K) where the interaction between adsorbent and adsorbate becomes stronger. One way to improve the attractive interaction between adsorbent and molecule is to increase the forces due to the interaction of electrical field and induced dipole of the molecule. This can be theoretically tailored in carbon materials through the electron charge transfer by electron donors who can provide an increase in the electrical field at the surface of the adsorbent. Then, the doping of carbon substrates, appearing to be a promising method to increase the energy of adsorption has been proposed in recent papers as a solution to obtain good hydrogen adsorption properties at appropriate temperatures close to room temperatures [10-12]. Thus, we have studied the adsorption

  15. Hydrogen adsorption in doped porous carbons

    International Nuclear Information System (INIS)

    Balan, L.; Duchaux, L.; Los, S.

    2005-01-01

    Full text of publication follows: Hydrogen is a clean fuel that will be used in automotive transport when the problem of storage will be solved. The difficulties of H 2 storage (available space, security and performance, etc...) require a material that can store 5 weight % of hydrogen. Research is focused on new materials that can assume the constraints imposed by the automotive applications. Among these materials, the nano-structured carbons (nano-fibers and single walled carbon nano-tubes) were claimed to be promising by numerous authors [1-3]. The more promising carbon materials for hydrogen adsorption are those having micropores (i. e. single walled carbon nano-tubes and activated carbon), for which the energy of sorption of hydrogen molecules is theoretically higher [7- 8]. Presently, the best performance of hydrogen adsorption was found in super-activated micro-porous carbons sorbing 5 weight % at 77 K, and almost 0.5 % at room temperature and 6 MPa [9]. Up to now, the performance of these materials can still be improved as the known mechanism of sorption in these carbon materials: physisorption controlled by Van der Waals attractive forces through London interaction is efficient at cryogenic temperatures (77 K) where the interaction between adsorbent and adsorbate becomes stronger. One way to improve the attractive interaction between adsorbent and molecule is to increase the forces due to the interaction of electrical field and induced dipole of the molecule. This can be theoretically tailored in carbon materials through the electron charge transfer by electron donors who can provide an increase in the electrical field al the surface of the adsorbent. Then, the doping of carbon substrates, appearing to be a promising method to increase the energy of adsorption has been proposed in recent papers as a solution to obtain good hydrogen adsorption properties at appropriate temperatures close to room temperatures [10-12]. Thus, we have studied the adsorption

  16. A COMPREHENSIVE STUDY OF HYDROGEN ADSORBING TO AMORPHOUS WATER ICE: DEFINING ADSORPTION IN CLASSICAL MOLECULAR DYNAMICS

    Energy Technology Data Exchange (ETDEWEB)

    Dupuy, John L.; Lewis, Steven P.; Stancil, P. C. [Department of Physics and Astronomy and the Center for Simulational Physics, University of Georgia, Athens, GA 30602 (United States)

    2016-11-01

    Gas–grain and gas–phase reactions dominate the formation of molecules in the interstellar medium (ISM). Gas–grain reactions require a substrate (e.g., a dust or ice grain) on which the reaction is able to occur. The formation of molecular hydrogen (H{sub 2}) in the ISM is the prototypical example of a gas–grain reaction. In these reactions, an atom of hydrogen will strike a surface, stick to it, and diffuse across it. When it encounters another adsorbed hydrogen atom, the two can react to form molecular hydrogen and then be ejected from the surface by the energy released in the reaction. We perform in-depth classical molecular dynamics simulations of hydrogen atoms interacting with an amorphous water-ice surface. This study focuses on the first step in the formation process; the sticking of the hydrogen atom to the substrate. We find that careful attention must be paid in dealing with the ambiguities in defining a sticking event. The technical definition of a sticking event will affect the computed sticking probabilities and coefficients. Here, using our new definition of a sticking event, we report sticking probabilities and sticking coefficients for nine different incident kinetic energies of hydrogen atoms [5–400 K] across seven different temperatures of dust grains [10–70 K]. We find that probabilities and coefficients vary both as a function of grain temperature and incident kinetic energy over the range of 0.99–0.22.

  17. Adsorption of hydrogen and deuterium on modified molecular sieves

    International Nuclear Information System (INIS)

    Li Jing; Shi Jinsong; Wu Erdong; Li Xiongwei; Peng Lixia

    2013-01-01

    The adsorption characteristics of hydrogen isotopes on 5A, ZSM-5 and their modified molecular sieves were studied at liquid nitrogen temperature with volumetric method. The effects of modification methods such as transition metal salt loading and ball milling on the adsorption behavior were discussed. It is observed that the adsorption amounts on the modified molecular sieves are reduced. but some modifications contribute to the separation between H 2 and D 2 . (authors)

  18. Hydrogen adsorption in metal-organic frameworks

    Energy Technology Data Exchange (ETDEWEB)

    Senkovska, Irena; Kaskel, Stefan [Department of Inorganic Chemistry, Technical University, Dresden (Germany)

    2008-07-01

    Metal-Organic Frameworks (MOFs) have recently received considerable attention because of their high specific micropore volume and the ability to store gas molecules exceeding the storage capacity of traditional adsorbents. A variety of differences in the MOFs structures makes it difficult to analyze the influence of different factors on hydrogen uptake capabilities in MOFs. We have investigated the influence of the minor structural changes of the MOFs on their hydrogen storage capacity. The influence of the incorporated metal was shown for following isostructural compounds: Cu{sub 3}(BTC){sub 2} (BTC=1,3,5-benzenetricarboxylate) and Mo{sub 3}(BTC){sub 2}; Zn{sub 2}(BDC){sub 2}DABCO and Co{sub 2}(BDC){sub 2}DABCO (BDC=1,4-benzenedicarboxylate, DABCO=1,4-diazabicyclo[2.2.2]octane). Our research interest is directed also towards the discovery of new MOFs, as well as adjusting the pore dimensions of MOFs, using different building blocks, solvent and solvent mixtures, in order to improve gas uptake and adsorption properties. Magnesium-based MOFs were found with the same network topology, very small pore size and selective adsorption behaviour. They show a guest-induced reversible structure transformation due to the flexibility of the Mg{sub 3}-cluster and the organic linkers. This effect could be used for fitting the pore sizes and for the increase of gas sorption capability in Mg contained MOFs after all. The hydrogen adsorption was also studied in several Al-based IRMOFs.

  19. Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study

    International Nuclear Information System (INIS)

    Ahmed, Farouq; Nagumo, Ryo; Miura, Ryuji; Ai, Suzuki; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Miyamoto, Akira

    2011-01-01

    The notion of 'active sites' is fundamental to heterogeneous catalysis. However, the exact nature of the active sites, and hence the mechanism by which they act, are still largely a matter of speculation. In this study, we have presented a systematic quantum chemical molecular dynamics (QCMD) calculations for the interaction of hydrogen on different step and terrace sites of the Pd (3 3 2) surface. Finally the dissociative adsorption of hydrogen on step and terrace as well as the influence of surface hydrogen vacancy for the dissociative adsorption of hydrogen has been investigated through QCMD. This is a state-of-the-art method for calculating the interaction of atoms and molecules with metal surfaces. It is found that fully hydrogen covered (saturated) step sites can dissociate hydrogen moderately and that a monovacancy surface is suitable for significant dissociative adsorption of hydrogen. However in terrace site of the surface we have found that dissociation of hydrogen takes place only on Pd sites where the metal atom is not bound to any pre-adsorbed hydrogen atoms. Furthermore, from the molecular dynamics and electronic structure calculations, we identify a number of consequences for the interpretation and modeling of diffusion experiments demonstrating the coverage and directional dependence of atomic hydrogen diffusion on stepped palladium surface.

  20. 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.

  1. Hydrogen adsorption on and solubility in graphites

    International Nuclear Information System (INIS)

    Kanashenko, S.L.; Wampler, W.R.

    1996-01-01

    The experimental data on adsorption and solubility of hydrogen isotopes in graphite over a wide range of temperatures and pressures are reviewed. Langmuir adsorption isotherms are proposed for the hydrogen-graphite interaction. The entropy and enthalpy of adsorption are estimated, allowing for effects of relaxation of dangling sp 2 bonds. Three kinds of traps are proposed: edge carbon atoms of interstitial loops with an adsorption enthalpy relative to H 2 gas of -4.4 eV/H 2 (unrelaxed, Trap 1), edge carbon atoms at grain surfaces with an adsorption enthalpy of -2.3 eV/H 2 (relaxed, Trap 2), and basal plane adsorption sites with an enthalpy of +2.43 eV/H 2 (Trap 3). The adsorption capacity of different types of graphite depends on the concentration of traps which depends on the crystalline microstructure of the material. The number of potential sites for the 'true solubility' (Trap 3) is assumed to be about one site per carbon atom in all types of graphite, but the endothermic character of this solubility leads to a negligible H inventory compared to the concentration of hydrogen in type 1 and type 2 traps for temperatures and gas pressures used in the experiments. Irradiation with neutrons or carbon atoms increases the concentration of type 1 and type 2 traps from about 20 and 200 appm respectively for unirradiated (POCO AXF-5Q) graphite to about 1500 and 5000 appm, respectively, at damage levels above 1 dpa. (orig.)

  2. First Principles Study of Adsorption of Hydrogen on Typical Alloying Elements and Inclusions in Molten 2219 Al Alloy

    Directory of Open Access Journals (Sweden)

    Yu Liu

    2017-07-01

    Full Text Available To better understand the effect of the components of molten 2219 Al alloy on the hydrogen content dissolved in it, the H adsorption on various positions of alloying element clusters of Cu, Mn and Al, as well as the inclusion of Al2O3, MgO and Al4C3, were investigated by means of first principles calculation, and the thermodynamic stability of H adsorbed on each possible site was also studied on the basis of formation energy. Results show that the interaction between Al, MgO, Al4C3 and H atoms is mainly repulsive and energetically unfavorable; a favorable interaction between Cu, Mn, Al2O3 and H atoms was determined, with H being more likely to be adsorbed on the top of the third atomic layer of Cu(111, the second atomic layer of Mn(111, and the O atom in the third atomic layer of Al2O3, compared with other sites. It was found that alloying elements Cu and Mn and including Al2O3 may increase the hydrogen adsorption in the molten 2219 Al alloy with Al2O3 being the most sensitive component in this regard.

  3. Adsorption methods for hydrogen isotope storage on zeolitic sieves

    International Nuclear Information System (INIS)

    Cristescu, Ioana; Cristescu, Ion; Vasut, F.; Brad, S.; Lazar, A.

    2001-01-01

    For hydrogen isotope separation, adsorption molecular sieves and active carbon were used. Adsorption process proceeds at liquid nitrogen and liquid hydrogen temperatures. Commercial zeolites have the same proprieties with natural zeolites, but they have a regular pore structure. They also have affinity for molecules of different size with defined shapes. Experimental results obtained at liquid nitrogen temperature (77.4 K) and liquid hydrogen revealed the efficient behaviour of the active carbon and zeolitic sieves for hydrogen isotopes temporary storage. We study adsorption of the synthetic zeolites in a wide range of temperatures and pressures and we used the molecular sieves 4A, 5A and active carbon. The 4A and 5A zeolites have a tridimensional structure with 11.4 A diameter. When the hydration water is eliminated, the material keeps a porous structure. The porous volume represents 45% from the zeolite mass for 4A and 5A sieves. The activation temperature of the zeolite and the carbon is very important for obtaining a high adsorption capacity. If the temperature used for activation is low, the structural water will be not eliminated and the adsorption capacity will be low. The excessive temperature will destroy the porous structure. The adsorption capacity for the hydrogen isotopes was calculated with the relation: A = V ads /m (cm 3 /g). The adsorption capacity and efficiency for the adsorbent materials, are given. Physical adsorption process of the hydrogen isotopes was carried out at liquid nitrogen temperature. The flux gas used in the adsorption system is composed of dry deuterium and protium. This mixture is cooled in liquid nitrogen and then is passed to the adsorbent getter at the same temperature (77.4 K). The gas flux in the adsorbent getter is 5 and 72 l/h (which correspond to 0.008 and 0.134 discharge velocity, respectively). (authors)

  4. Hydrogen adsorption on partially oxidised microporous carbons

    International Nuclear Information System (INIS)

    J B Parra; C O Ania; C J Duran Valle; M L Sanchez; C Otero Arean

    2005-01-01

    The search for cost effective adsorbents for large scale gas separation, storage and transport constitutes a present day strategic issue in the energy sector, propelled mainly by the potential use of hydrogen as an energy vector in a sustainable (and cleaner) energy scenario. Both, activated carbons and carbon based nano-structured materials have been proposed as potential candidates for reversible hydrogen storage in cryogenically cooled vessels. For that purpose, surface modification so as to enhance the gas solid interaction energy is desirable. We report on hydrogen adsorption on microporous (active) carbons which have been partially oxidised with nitric acid and ammonium persulfate. From the corresponding hydrogen adsorption isotherms (Fig. 1) an isosteric heat of about 3 kJ mol -1 was derived. This value is in agreement with that of about 3 to 4 kJ mol -1 obtained by quantum chemical calculations on the interaction between the hydrogen molecule and simple model systems (Fig. 2) of both, hydroxyl and carboxyl groups. Further research is in progress with a view to further increases the gas solid interaction energy. However, the values so far obtained are significantly larger than the liquefaction enthalpy of hydrogen: 0.90 kJ mol -1 ; and this is relevant to both, hydrogen separation from gas mixtures and cryogenic hydrogen storage. (authors)

  5. Combined theoretical and FTIR spectroscopic studies on hydrogen adsorption on the zeolites Na-FER and K-FER

    Czech Academy of Sciences Publication Activity Database

    Areán, C. O.; Palomino, G. T.; Garrone, E.; Nachtigallová, Dana; Nachtigall, Petr

    2006-01-01

    Roč. 110, č. 1 (2006), s. 395-402 ISSN 1520-6106 R&D Projects: GA MŠk(CZ) LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption * hydrogen storage * spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.115, year: 2006

  6. Effects of basic nitrogen poisoning on adsorption of hydrogen on a hydrotreatment catalyst

    International Nuclear Information System (INIS)

    Entz, R.W.; Seapan, M.

    1985-01-01

    Activity of a hydrotreatment catalyst depends on the hydrogen adsorption characteristics of the catalyst. In this work, the adsorption of hydrogen on a Ni-Mo/Al/sub 2/O/sub 3/ catalyst (shell 324) has been studied using a TGA at 1 atm pressure and 200-400 0 C temperature. Hydrogen adsorption on a calcined catalyst was shown to be of activated type with a sudden increase in hydrogen adsorption around 350 0 C. When the catalyst is extracted with Tetrahydrofuran (THF), the hydrogen adsorption increases gradually as the temperature is increased, approaching a monolayer coverage of the catalyst surface. It is shown that solvent extraction of catalyst changes its hydrogen adsorption characteristics significantly. Indeed, at 400 0 C, an extracted catalyst adsorbs about four times more hydrogen than an unextracted catalyst. Adsorption of basic nitrogen compounds on the catalyst interferes with the hydrogen adsorption. The adsorption of pyridine, piperidine, n-pentylamine, and ammonia were studied at 400 0 C. It is shown that the strength of adsorption of piperidine and n-pentylamine are relatively similar, however their adsorption strength is higher than pyridine. Ammonia is the weakest adsorbing compound studied. These observations are in agreement with other studies

  7. On the nature of gallium species in gallium-modified mordenite and MFI zeolites. A comparative DRIFT study of carbon monoxide adsorption and hydrogen dissociation.

    Science.gov (United States)

    Serykh, Alexander I; Kolesnikov, Stanislav P

    2011-04-21

    The results of a DRIFT study of carbon monoxide molecular adsorption and hydrogen dissociative adsorption on gallium-modified mordenite and MFI (ZSM-5) zeolites are presented. It was found that in the reduced gallium-modified mordenite (Ga-MOR) both Ga(3+) and Ga(+) exchanged cations are present and can be detected by CO adsorption. Ga(3+) cations in Ga-MOR dissociatively adsorb molecular hydrogen at elevated temperatures, resulting in the formation of gallium hydride species and acidic hydroxyl groups. In the reduced Ga-MFI evacuated at 823 K under medium vacuum conditions only Ga(+) exchanged intrazeolite cations were detected. It was found, however, that Ga(3+) intrazeolite exchanged cations which form upon high-temperature disproportionation of Ga(+) cations in the reduced Ga-MFI and Ga-MOR can be stabilized by high-temperature oxidation of these zeolites.

  8. Hydrogen adsorption on skeletal rhodium-tantalum electrodes-catalysts

    International Nuclear Information System (INIS)

    Tsinstevich, V.M.; Krejnina, N.M.

    1975-01-01

    Skeleton rhodium-tantalic catalyst electrodes with a tantalum mass percentage of 0 to 100 have been obtained by the methodology of Crupp and others. The hydrogen adsorption is studied through the method of removing the galvano-static and potentiodynamic curves of charging in sulfuric acid and potassium hydroxide. It has been discovered that the maximum adsorption ability relatively to the hydrogen can be observed in an alloy with a 5% tantalum contents. The energetic characteristics of the alloys are higher in alkali than in acid

  9. Adsorption of hydrogen in titanium

    International Nuclear Information System (INIS)

    Martinez R, T.

    1995-01-01

    In this work the absorption of hydrogen in titanium plates using a constant volume system has been realized. The changes of temperature and pressure were used to monitor the progress of the absorption. A stainless steel vacuum chamber with volume of 4,333 cm 3 was used. A titanium sample of 45 x 5.4 x 0.3 cm was located in the center of the chamber. The sample was heated by an electrical source connected to the system. The sample was preconditioned with a vacuum-thermal treatment at 10 -6 mbar and 800 Centigrade degrees for several days. Absorption was observed at room temperature and also at higher temperatures. The room temperature absorption was in the pressure range of 1.0 x 10 3 to 2.5 x 10 3 mbar, and other absorptions were from 180 to 630 Centigrade degrees at 3.5 x 10 -1 to 1.3 x 10 3 mbar. It was found that the gas absorbed was function of the vacuum-thermal pre-conditioned treatment, pressure and temperature. When the first absorption was developed, additional absorptions were realized in short time. We measured the electrical resistivity of the sample in the experiments but we could not see important changes due to the absorption. (Author)

  10. Hydrogen adsorption in carbon nanostructures compared

    International Nuclear Information System (INIS)

    Schimmel, H.G.; Nijkamp, G.; Kearley, G.J.; Rivera, A.; Jong, K.P. de; 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' SWNT are compared and shown to be similar. The storage capacity below 77 K of these materials correlates with the surface area of the material with the activated charcoal having the largest. SWNT and 'opened' SWNT have a relatively low accessible surface area due to bundling of the tubes. Pressure-temperature curves give the interaction potential, which was found to be ∼580 K or 50 meV in all samples, leading to significant adsorption below ∼50 K. Using the inelastic neutron scattering signal associated with rotation of the hydrogen molecule as a sensitive probe for the surroundings of the molecule, no difference was found between the hydrogen molecules adsorbed in the investigated materials. These combined spectroscopic and macroscopic results show that SWNT, nanofibers and activated carbons store molecular hydrogen due to their graphitic nature and not because they possess special morphologies. Results from a density functional theory computer calculation suggest molecular hydrogen bonding to an aromatic C-C bond of graphite, irrespective of the surface morphology farther away

  11. 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.

  12. A model for the physical adsorption of atomic hydrogen

    NARCIS (Netherlands)

    Bruch, L.W.; Ruijgrok, Th.W.

    1979-01-01

    The formation of the holding potential of physical adsorption is studied with a model in which a hydrogen atom interacts with a perfectly imaging substrate bounded by a sharp planar surface; the exclusion of the atomic electron from the substrate is an important boundary condition in the model. The

  13. 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

  14. Adsorption methods for hydrogen isotope storage on zeolite sieves

    International Nuclear Information System (INIS)

    Cristescu, Ioana; Cristescu, Ion; Vasut, Felicia; Brad, Sebastian; Lazar, Alin

    2001-01-01

    Adsorption molecular sieves and activated carbon were used for hydrogen isotopes. The adsorption process proceeds at liquid nitrogen and liquid hydrogen temperatures. The synthetic zeolites have similar properties as natural zeolites, but they have a regular pore structure and affinity for molecules of different size with defined shapes. Experimental results obtained at liquid nitrogen and liquid hydrogen temperatures evidenced the efficient behavior of the activated carbon and zeolite sieves for hydrogen isotope temporary storage. (authors)

  15. Kinetics of hydrogen adsorption on MgH{sub 2}/CNT composite

    Energy Technology Data Exchange (ETDEWEB)

    Rather, Sami ullah, E-mail: rathersami@gmail.com; Taimoor, Aqeel Ahmad; Muhammad, Ayyaz; Alhamed, Yahia Abobakor; Zaman, Sharif Fakhruz; Ali, Arshid Mahmood

    2016-05-15

    Highlights: • Hydrogen adsorption comparisons of commercial, milled, and MgH{sub 2} composite. • Hydrogen adsorption capacity and kinetics improves tremendously by CNT embedding. • Unsteady state modeling and simulation of adsorption kinetics. - Abstract: Magnesium hydride (MgH{sub 2})–carbon nanotubes (CNT) composite has been prepared by high-energy ball milling method and their experimental and kinetic hydrogen adsorption studies was assessed. Hydrogen adsorption studies were performed by Sievert’s volumetric apparatus and kinetic evaluation was conducted by surface chemistry and Langmuir–Hinshelwood–Hougen–Watson (LHHW) type mode. Powder X-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM) were performed. Hydrogen adsorption capacity of commercial MgH{sub 2}, milled MgH{sub 2}, and MgH{sub 2}/CNT composite are found to be 0.04, 0.057, and 0.059 g (H{sub 2})/g (MgH{sub 2}) at 673 K and hydrogen pressure of 4.6 MPa. Addition of 5 wt% of CNTs to MgH{sub 2} proved to be very critical to enhance hydrogen adsorption as well as to improve its kinetics. It was observed that hydrogen adsorption is not in quasi-state equilibrium and is modeled using kinetic rate laws.

  16. Adsorption of Hydrogen and Potassium on GaAs(110) Studied by Time-of-Flight Scattering and Recoiling Spectrometry

    International Nuclear Information System (INIS)

    Gayone, J.E.

    2000-01-01

    We study the adsorption of H and K on a GaAs(ll0) surface by Time-of-Flight Ion-Scattering (ISS) and Direct Recoiling (DRS) Spectrometry. The method for cleaning and preparation of the surface consists on cycles of grazing bombardment with 20 keV Ar+ combined with annealing. Since this is the first time that this method is applied to a semiconductor surface, the crystallographic structure of the grazing ion bombarded surface is first characterized by ISS and DRS. The variations of the projectile scattered intensity as a function of the incident and azimuthal angles are interpreted in terms of calculated shadowing and focusing effects. The crystallographic structure of the GaAs(ll0) surface prepared by this method presents the surface relaxation observed for cleaved surfaces. The adsorption of H on GaAs(ll0) is studied as a function of the H 2 exposure and the surface temperature.The behavior of the intensity of projectiles scattered from the first two As and Ga layers is consistent with a process of unrelaxation towards the ideal surface termination upon H adsorption. We have determined that for exposures of 1000 L and 2000 L the AsI-GaI splitting corresponding to the unrelaxed surface is reduced to ΔZ = (0.0 n 0.08) A, as it should be expected for the bulk terminated surface. In addition, the fraction of the surface remaining relaxed as in the clean surface decreases strongly with the H 2 exposure. The H atoms adsorbed on the surface can be detected as recoils produced in quasi-single collisions allowing the study of the adsorption kinetics. The variations of the H recoil intensity with the exposure show that the sticking coefficient changes strongly with the H coverage since the beginning the adsorption. Above ∼ 500 L, the adsorption kinetics deviates from the initial behavior and the sticking coefficient becomes almost constant and small. The simultaneous measurements of the H coverage (with DRS) and the changes in the atomic structure (with ISS) as a

  17. Adsorption and diffusion of hydrogen in Zircaloy-4

    International Nuclear Information System (INIS)

    Torres, E.; Desquines, J.; Baietto, M.C.; Coret, M.; Wehling, F.; Blat-Yrieix, M.; Ambard, A.

    2015-01-01

    Hydrogen in zirconium alloys is considered in many nuclear safety issues. Below 500 Celsius degrees, rather limited knowledge is available on the combined hydrogen adsorption at the sample surface and diffusion in the metal. A modeling of hydrogen gaseous charging has been established starting with a set of relevant laws and parameters derived from open literature. Simulating the hydrogen charging process requires simultaneous analysis of gaseous surface adsorption, hydrogen solid-solution diffusion and precipitation, when exceeding the material solubility limit. The modeling has been extended to reproduce the solid-gas exchange. Gaseous charging experiments have been performed at 420 C. degrees on Stress Relieved Annealed (SRA) Zircaloy-4 cladding samples to validate the model. The sample hydrogen content has been systematically measured after charging and compared to the calculated value thus providing a validation of the adsorption modeling. Complementary tests have been carried out on Recrystallized Annealed (RXA) Zircaloy-4 rods to characterize the combined diffusion and adsorption process. The hydrogen concentration distribution has been characterized using an inverse technique based on destructive analyses of the samples. This additional set of data was relevant for the validation of the hydrogen combined adsorption/diffusion modeling up to 420 C. degrees. (authors)

  18. Atomic hydrogen and oxygen adsorptions in single-walled zigzag silicon nanotubes

    International Nuclear Information System (INIS)

    Chen, Haoliang; Ray, Asok K.

    2013-01-01

    Ab initio calculations have been performed to study the electronic and geometric structure properties of zigzag silicon nanotubes. Full geometry and spin optimizations have been performed without any symmetry constraints with an all electron 3-21G* basis set and the B3LYP hybrid functional. The largest zigzag SiNT studied here, (12, 0), has a binding energy per atom of 3.584 eV. Atomic hydrogen and oxygen adsorptions on (9, 0) and (10, 0) nanotubes have also been studied by optimizing the distances of the adatoms from both inside and outside the tube. The adatom is initially placed in four adsorption sites-parallel bridge (PB), zigzag bridge (ZB), hollow, and on-top site. The on-top site is the most preferred site for hydrogen atom adsorbed on (9, 0), with an adsorption energy of 3.0 eV and an optimized distance of 1.49 Å from the adatom to the nearest silicon atom. For oxygen adsorption on (9, 0), the most preferred site is the ZB site, with an adsorption energy of 5.987 eV and an optimized distance of 1.72 Å. For atomic hydrogen adsorption on (10, 0), the most preferred site is also the on-top site with an adsorption energy of 3.174 eV and an optimized distance of 1.49 Å. For adsorption of atomic oxygen on (10, 0), the most preferred site is PB site, with an adsorption energy of 6.306 eV and an optimized distance of 1.71 Å. The HOMO–LUMO gaps of (9, 0) after adsorptions of hydrogen and oxygen atoms decrease while the HOMO–LUMO gaps of (10, 0) increase after adsorption of hydrogen and oxygen

  19. 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.

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

    International Nuclear Information System (INIS)

    Rangel, Eduardo; Ruiz-Chavarria, Gregorio; Magana, L.F.; Arellano, J.S.

    2009-01-01

    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 2 ). Nitrogen coverage was C 8 N.

  1. A green synthetic approach to graphene nanosheets for hydrogen adsorption

    International Nuclear Information System (INIS)

    Yuan Wenhui; Li Baoqing; Li Li

    2011-01-01

    A green and facile strategy of preparing graphene by reducing exfoliated graphite oxide (GO) with glucose was developed in this study. The as-prepared samples were characterized by X-ray diffraction (XRD), Raman spectroscopy, Fourier transform infrared spectroscopy (FT-IR), Scanning electron microscopy (SEM), Transmission electron microscopy (TEM) and Atomic force microscopy (AFM). The characterization results indicated that the graphene sheets (GS) were of high quality with smooth surface, rich pore structure and few layer graphene. The samples have a BET specific surface area of 1205.8 m 2 g -1 measured by N 2 adsorption at 77 K. The hydrogen storage capacity of 2.7 wt.% at 298 K and 25 bar demonstrated that the as-prepared graphene employing glucose as reductant is supposed to be a promising material with outstanding property for hydrogen storage.

  2. 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.

  3. Hydrogen adsorption in carbon nanostructures compared

    NARCIS (Netherlands)

    Schimmel, H.G.; Nijkamp, M.G.; Kearley, G.J.; Rivera, A.; de Jong, K.P.; 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’

  4. Adsorption of triton X100 and potassium hydrogen phthalate on granular activated carbon from date pits

    Energy Technology Data Exchange (ETDEWEB)

    Merzougui, Z.; Nedjah, S.; Azoudj, Y.; Addoun, F. [Laboratoire d' etude physic-chimique des materiaux et application a l' environnement, Faculte de Chimie, USTHB (Algeria)], E-mail: zmerzougi@yahoo.fr

    2011-07-01

    Activated carbons, thanks to their versatility, are being used in the water treatment sector to absorb pollutants. Several factors influence the adsorption capacity of activated carbon and the aim of this study was to assess the effects of the porous texture and chemical nature of activated carbons on the adsorption of triton X100 and potassium hydrogen phthalate. Activated carbons used in this study were prepared from date pits with ZnCl2, KOH and H3PO4 by carbonization without adjuvant and adsorption of triton X100 and potassium hydrogen phthalate was conducted at 298K. Results showed that activated carbons prepared from date pits have a great potential for removing organic and inorganic pollutants from water and that the adsorption potential depends on the degree of activation of the activated carbons and on the compounds to absorb. This study highlighted that an increase of the carbon surface area and porosity results in a better adsorption capacity.

  5. Computer simulation study of in-zeolites templated carbon replicas: structural and adsorption properties for hydrogen storage application

    International Nuclear Information System (INIS)

    Roussel, T.

    2007-05-01

    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 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)

  6. Hydrogen Adsorption on Activated Carbon an Carbon Nanotubes Using Volumetric Differential Pressure Technique

    International Nuclear Information System (INIS)

    Sanip, S. M.; Saidin, M. A. R.; Aziz, M.; Ismail, A. F.

    2010-01-01

    A simple hydrogen adsorption measurement system utilizing the volumetric differential pressure technique has been designed, fabricated and calibrated. Hydrogen adsorption measurements have been carried out at temperatures 298 K and 77 K on activate carbon and carbon nanotubes with different surface areas. The adsorption data obtained will be helpful in understanding the adsorption property of the studied carbon materials using the fundamentals of adsorption theory. The principle of the system follows the Sievert-type method. The system measures a change in pressure between the reference cell, R1 and the sample cell S1, S2, S3 over a certain temperature range, R1, S1, S2, and S3 having known fixed volume. The sample temperatures will be monitored by thermocouple TC while the pressures in R1 an S1, S2, S3 will be measured using a digital pressure transducer. The maximum operating pressure of the pressure transducer is 20 bar and calibrated with an accuracy of ±0.01 bar. High purity hydrogen is being used in the system and the amount of samples for the study is between 1.0-2.0 grams. The system was calibrated using helium gas without any samples in S1, S2 an S3. This will provide a correction factor during the adsorption process providing an adsorption free reference point when using hydrogen gas resulting in a more accurate reading of the adsorption process by eliminating the errors caused by temperature expansion effects and other non-adsorption related phenomena. The ideal gas equation of state is applied to calculate the hydrogen adsorption capacity based on the differential pressure measurements. Activated carbon with a surface area of 644.87 m 2 /g showed a larger amount of adsorption as compared to multiwalled nanotubes (commercial) with a surface area of 119.68 m 2 /g. This study als indicated that there is a direct correlation between the amounts of hydrogen adsorbed an surface area of the carbon materials under the conditions studied and that the adsorption

  7. 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.

  8. Relationship between carbon microstructure, adsorption energy and hydrogen adsorption capacity at different temperatures

    International Nuclear Information System (INIS)

    Jacek Jagiello; Matthias Thommes

    2005-01-01

    Various microporous materials such as activated carbons, nano-tubes, synthetic microporous carbons as well as metal organic framework materials are being considered for hydrogen storage applications by means of physical adsorption. To develop materials of practical significance for hydrogen storage it is important to understand the relationships between pore sizes, adsorption energies and adsorption capacities. The pore size distribution (PSD) characterization is traditionally obtained from the analysis of nitrogen adsorption isotherms measured at 77 K. However, a portion of the pores accessible to H 2 may not be accessible to N 2 at this temperature. Therefore, it was recently proposed to use the DFT analysis of H 2 adsorption isotherms to characterize pore structure of materials considered for hydrogen storage applications. In present work, adsorption isotherms of H 2 and N 2 at cryogenic temperatures are used for the characterization of carbon materials. Adsorption measurements were performed with Autosorb 1 MP (Quantachrome Instruments, Boynton Beach, Florida, USA). As an example, Fig 1 compares PSDs calculated for the activated carbon sample (F400, Calgon Carbon) using combined H 2 and N 2 data, and using N 2 isotherm only. The nitrogen derived PSD does not include certain amount of micropores which are accessible to H 2 but not to N 2 molecules. Obviously, the difference in the calculated PSDs by the two methods will depend on the actual content of small micropores in a given sample. Carbon adsorption properties can also be characterized by the isosteric heat of adsorption, Qst, related to the adsorption energy and dependent on the carbon pore/surface structure. Fig 2 shows Qst data calculated using the Clausius-Clapeyron equation from H 2 isotherms measured at 77 K and 87 K for the carbon molecular sieve CMS 5A (Takeda), oxidized single wall nano-tubes (SWNT), and graphitized carbon black (Supelco). The Qst values decrease with increasing pore sizes. The

  9. Hydrogen Adsorption on Activated Carbon an Carbon Nanotubes Using Volumetric Differential Pressure Technique

    Science.gov (United States)

    Sanip, S. M.; Saidin, M. A. R.; Aziz, M.; Ismail, A. F.

    2010-03-01

    A simple hydrogen adsorption measurement system utilizing the volumetri differential pressure technique has been designed, fabricated and calibrated. Hydroge adsorption measurements have been carried out at temperatures 298 K and 77 K on activate carbon and carbon nanotubes with different surface areas. The adsorption data obtained will b helpful in understanding the adsorption property of the studied carbon materials using th fundamentals of adsorption theory. The principle of the system follows the Sievert-type metho The system measures a change in pressure between the reference cell, R1 and the sample cell S1, S2, S3 over a certain temperature range. R1, S1, S2, and S3 having known fixed volume The sample temperatures will be monitored by thermocouple TC while the pressures in R1 an S1, S2, S3 will be measured using a digital pressure transducer. The maximum operatin pressure of the pressure transducer is 20 bar and calibrated with an accuracy of ±0.01 bar. Hig purity hydrogen is being used in the system and the amount of samples for the study is betwee 1.0-2.0 grams. The system was calibrated using helium gas without any samples in S1, S2 an S3. This will provide a correction factor during the adsorption process providing an adsorption free reference point when using hydrogen gas resulting in a more accurate reading of th adsorption process by eliminating the errors caused by temperature expansion effects and oth non-adsorption related phenomena. The ideal gas equation of state is applied to calculate th hydrogen adsorption capacity based on the differential pressure measurements. Activated carbo with a surface area of 644.87 m2/g showed a larger amount of adsorption as compared to multiwalled nanotubes (commercial) with a surface area of 119.68 m2/g. This study als indicated that there is a direct correlation between the amounts of hydrogen adsorbed an surface area of the carbon materials under the conditions studied and that the adsorption significant at 77

  10. Adsorption and temperature-programmed desorption of hydrogen with dispersed platinum and platinum-gold catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, J.R.; Foger, K.; Breakspere, R.J.

    1979-05-01

    Adsorption and temperature-programmed desorption of hydrogen with dispersed platinum and platinum-gold catalysts was studied with 0.9-3Vertical Bar3< platinum on silica gel, aerosil, sodium and lanthanum Y zeolites, and ..gamma..-alumina, and on aerosil-supported gold-platinum alloys containing 2, 10, 24, 33, and 85Vertical Bar3< gold. Surface enrichment with gold in the alloy systems, as derived from hydrogen adsorption data and predicted from surface enrichment theory and electron microscopic measurements of particle size, were in good agreement, which indicated that equilibrium was achieved by the thermal treatment (oxygen at 573/sup 0/K, hydrogen at 620/sup 0/K, repeated cycles) used. Hydrogen spillover to gold was observed at the higher hydrogen pressures tested on the alloys with high gold content, and to the zeolite supports. The temperature-programed desorption profiles were independent of gold content, which indicated that gold acts only as diluent, and that isolated surface platinum atoms become populated with hydrogen atoms either by hydrogen atom spillover from platinum ensembles to gold and from the gold to the isolated platinum, and/or by adsorption of a molecule directly on the isolated platinum and chemisorption of one H atom at an adjacent gold atom. The distribution of surface platinum ensembles was evaluated by a computer simulation method.

  11. Adsorption, hydrogenation and dehydrogenation of C2H on a CoCu bimetallic layer

    Science.gov (United States)

    Wu, Donghai; Yuan, Jinyun; Yang, Baocheng; Chen, Houyang

    2018-05-01

    In this paper, adsorption, hydrogenation and dehydrogenation of C2H on a single atomic layer of bimetallic CoCu were investigated using first-principles calculations. The CoCu bimetallic layer is formed by Cu replacement of partial Co atoms on the top layer of a Co(111) surface. Our adsorption and reaction results showed those sites, which have stronger adsorption energy of C2H, possess higher reactivity. The bimetallic layer possesses higher reactivity than either of the pure monometallic layer. A mechanism of higher reactivity of the bimetallic layer is proposed and identified, i.e. in the bimetallic catalyst, the catalytic performance of one component is promoted by the second component, and in our work, the catalytic performance of Co atoms in the bimetallic layer are improved by introducing Cu atoms, lowing the activation barrier of the reaction of C2H. The bimetallic layer could tune adsorption and reaction of C2H by modulating the ratio of Co and Cu. Results of adsorption energies and adsorption configurations reveal that C2H prefers to be adsorbed in parallel on both the pure Co metallic and CoCu bimetallic layers, and Co atoms in subsurface which support the metallic or bimetallic layer have little effect on C2H adsorption. For hydrogenation reactions, the products greatly depend on the concentration and initial positions of hydrogen atoms, and the C2H hydrogenation forming acetylene is more favorable than forming vinylidene in both thermodynamics and kinetics. This study would provide fundamental guidance for hydrocarbon reactions on Co-based and/or Cu-based bimetallic surface chemistry and for development of new bimetallic catalysts.

  12. Study on Shale Adsorption Equation Based on Monolayer Adsorption, Multilayer Adsorption, and Capillary Condensation

    Directory of Open Access Journals (Sweden)

    Qing Chen

    2017-01-01

    Full Text Available Shale gas is an effective gas resource all over the world. The evaluation of pore structure plays a critical role in exploring shale gas efficiently. Nitrogen adsorption experiment is one of the significant approaches to analyze pore size structure of shale. Shale is extremely heterogeneous due to component diversity and structure complexity. Therefore, adsorption isotherms for homogeneous adsorbents and empirical isotherms may not apply to shale. The shape of adsorption-desorption curve indicates that nitrogen adsorption on shale includes monolayer adsorption, multilayer adsorption, and capillary condensation. Usually, Langmuir isotherm is a monolayer adsorption model for ideal interfaces; BET (Brunauer, Emmett, Teller adsorption isotherm is a multilayer adsorption model based on specific assumptions; Freundlich isotherm is an empirical equation widely applied in liquid phase adsorption. In this study, a new nitrogen adsorption isotherm is applied to simultaneously depict monolayer adsorption, multilayer adsorption, and capillary condensation, which provides more real and accurate representation of nitrogen adsorption on shale. In addition, parameters are discussed in relation to heat of adsorption which is relevant to the shape of the adsorption isotherm curve. The curve fitting results indicate that our new nitrogen adsorption isotherm can appropriately describe the whole process of nitrogen adsorption on shale.

  13. Relationship between carbon microstructure, adsorption energy and hydrogen adsorption capacity at different temperatures

    International Nuclear Information System (INIS)

    Jagiello, J.; Thommes, M.

    2005-01-01

    Various microporous materials such as activated carbons, nano-tubes, synthetic micro-porous carbons as well as metal organic framework materials are being considered for hydrogen storage applications by means of physical adsorption. To develop materials of practical significance for hydrogen storage it is important to understand the relationships between pore sizes, adsorption energies and adsorption capacities. The pore size distribution (PSD) characterization is traditionally obtained from the analysis of nitrogen adsorption isotherms measured at 77 K. However, a portion of the pores accessible to H 2 may not be accessible to N 2 at this temperature. Therefore, it was recently proposed to use the DFT analysis of H 2 adsorption isotherms to characterize pore structure of materials considered for hydrogen storage applications [1]. In present work, adsorption isotherms of H 2 and N 2 at cryogenic temperatures are used for the characterization of carbon materials. Adsorption measurements were performed with Autosorb 1 MP [Quantachrome Instruments, Boynton Beach, Florida, USA]. As an example, Fig 1 compares PSDs calculated for the activated carbon sample (F400, Calgon Carbon) using combined H 2 and N 2 data, and using N 2 isotherm only. The nitrogen derived PSD does not include certain amount of micro-pores which are accessible to H 2 but not to N 2 molecules. Obviously, the difference in the calculated PSDs by the two methods will depend on the actual content of small micro-pores in a given sample. Carbon adsorption properties can also be characterized by the isosteric heat of adsorption, Qst, related to the adsorption energy and dependent on the carbon pore/surface structure. Fig 2 shows Qst data calculated using the Clausius-Clapeyron equation from H 2 isotherms measured at 77 K and 87 K for the carbon molecular sieve CMS 5A (Takeda), oxidized single wall nano-tubes (SWNT) [2], and graphitized carbon black (Supelco). The Qst values decrease with increasing pore

  14. A comparative study of the adsorption and hydrogenation of acrolein on Pt(1 1 1), Ni(1 1 1) film and Pt Ni Pt(1 1 1) bimetallic surfaces

    Science.gov (United States)

    Murillo, Luis E.; Chen, Jingguang G.

    In this study we have investigated the reaction pathways for the decomposition and hydrogenation of acrolein (CH 2dbnd CH-CH dbnd O) on Ni/Pt(1 1 1) surfaces under ultra-high vacuum (UHV) conditions using temperature programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS). While gas-phase hydrogenation products are not observed from clean Pt(1 1 1), the subsurface Pt-Ni-Pt(1 1 1), with Ni residing below the first layer of Pt, is active for the self-hydrogenation of the C dbnd O bond to produce unsaturated alcohol (2-propenol) and the C dbnd C bond to produce saturated aldehyde (propanal), with the latter being the main hydrogenation product without the consecutive hydrogenation to saturated alcohol. For a thick Ni(1 1 1) film prepared on Pt(1 1 1), the self-hydrogenation yields for both products are lower than that from the Pt-Ni-Pt(1 1 1) surface. The presence of pre-adsorbed hydrogen further enhances the selectivity toward C dbnd O bond hydrogenation on the Pt-Ni-Pt(1 1 1) surface. In addition, HREELS studies of the adsorption of the two hydrogenation products, 2-propenol and propanal, are performed on the Pt-Ni-Pt(1 1 1) surface to identify the possible surface intermediates during the reaction of acrolein. The results presented here indicate that the hydrogenation activity and selectivity of acrolein on Pt(1 1 1) can be significantly modified by the formation of the bimetallic surfaces.

  15. Hydrogen adsorption in the series of carbon nanostructures: Graphenes-graphene nanotubes-nanocrystallites

    Science.gov (United States)

    Soldatov, A. P.; Kirichenko, A. N.; Tat'yanin, E. V.

    2016-07-01

    A comparative analysis of hydrogen absorption capability is performed for the first time for three types of carbon nanostructures: graphenes, oriented carbon nanotubes with graphene walls (OCNTGs), and pyrocarbon nanocrystallites (PCNs) synthesized in the pores of TRUMEM ultrafiltration membranes with mean diameters ( D m) of 50 and 90 nm, using methane as the pyrolized gas. The morphology of the carbon nanostructures is studied by means of powder X-ray diffraction, X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and transmission electron microscopy (TEM). Hydrogen adsorption is investigated via thermogravimetric analysis (TGA) in combination with mass-spectrometry. It is shown that only OCNTGs can adsorb and store hydrogen, the desorption of which under atmospheric pressure occurs at a temperature of around 175°C. Hydrogen adsorption by OCNTGs is quantitatively determined and found to be about 1.5% of their mass. Applying certain assumptions, the relationship between the mass of carbon required for the formation of single-wall OCNTGs in membrane pores and the surface area of pores is established. Numerical factor Ψ = m dep/ m calc, where m dep is the actual mass of carbon deposited upon the formation of OCNTGs and mcalc is the calculated mass of carbon necessary for the formation of OCNTGs is introduced. It is found that the dependence of specific hydrogen adsorption on the magnitude of the factor has a maximum at Ψ = 1.2, and OCNTGs can adsorb and store hydrogen in the interval 0.4 to 0.6 hydrogen adsorption and its relationship to the structure of carbon nanoformations are examined.

  16. STUDY OF HYDROGEN SULFIDE REMOVAL FROM GROUNDWATER

    Directory of Open Access Journals (Sweden)

    T. Lupascu

    2013-06-01

    Full Text Available The process of the hydrogen sulfide removal from the underground water of the Hancesti town has been investigated. By oxygen bubbling through the water containing hydrogen sulfide, from the Hancesti well tube, sulfur is deposited in the porous structure of studied catalysts, which decreases their catalytic activity. Concomitantly, the process of adsorption / oxidation of hydrogen sulfide to sulfate take place. The kinetic research of the hydrogen sulfide removal from the Hancesti underground water, after its treatment by hydrogen peroxide, proves greater efficiency than in the case of modified carbonic adsorbents. As a result of used treatment, hydrogen sulfide is completely oxidized to sulfates

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

    International Nuclear Information System (INIS)

    Li, Ming; Kang, Zhan; Huang, Xiaobo

    2015-01-01

    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

  18. Study on high temperature desulphurization (Part 2). Hydrogen sulphide adsorption and decomposition in the presence of manganese nodules

    Energy Technology Data Exchange (ETDEWEB)

    Yumura, Motoo; Furimsky, E. (National Chemical Lab. for Industry, Tsukuba, (Japan))

    1989-06-29

    Manganese nodule, with its large surface area and inclusion of much Fe and Mn, was found to have a high potentiality as an H{sub 2}S desulphurizing agent. Its desulphurization characteristics and reaction with H{sub 2}S were studied to confirm its potentiality as an H{sub 2}S desulphurizing agent. Improvement of its desulphurizing capacity by adding Ca was also attempted. The first stage of the desulphurization is sulphurizing by the agent. After the complete sulphurization, the adsorbent had catalytic effects on H{sub 2}S decomposition. The amount of H{sub 2}S desulphurization of the manganese nodule did not depend on temperature, but the amount of H{sub 2}S decomposition strongly depended on temperature, with the first and a half order respectively. The addition of 10 wt% of CaO to the manganese nodule improved the amount of desulphurization by 30%. The potentiality of the manganese nodule as a desulphurizing agent was verified, and it is suggested that low cost and high performance desulphurizing agents can be developed by adding low cost compounds which have affinity for H{sub 2}S and large surface areas. 11 refs., 4 figs., 2 tabs.

  19. Theoretical study of hydrogen adsorption of graphene and carbon nanotubes decorated with palladium; Estudio teorico de la adsorcion de hidrogeno sobre grafeno y nanotubos de carbono decorados con paladio

    Energy Technology Data Exchange (ETDEWEB)

    Lopez Corral, Ignacio; German, Estefania [Departamento de Fisica, Universidad Nacional del Sur (UNS), Bahia Blanca (Argentina); Volpe, Maria A [Planta Piloto de Ingenieria Quimica (UNS/CONICET), Bahia Blanca (Argentina); Brizuela, Graciela; Juan, Alfredo [Departamento de Fisica, Universidad Nacional del Sur (UNS), Bahia Blanca (Argentina)

    2008-10-15

    Since their discovery in 1991, carbon nanotubes (CNT) have awakened great interest in materials science thanks to their extraordinary structural, electronic and mechanical properties which facilitate their application in many different areas. One of the most promising applications is the possibility of using CNT to store hydrogen for use in small scale fuel cells. Unfortunately, experimental studies performed some years ago have often led to controversial conclusions, causing a continuing debate that has still not been resolved. The most recent work suggests that the storage of hydrogen for practical purposes can be achieved with CNT decorated with transition metals, for example Pd. In this context, theoretical modeling methods have to be used for a detailed understanding of the influence and scope of this type of modification in the interaction of the nanotubes with atomic or molecular hydrogen. This work studied hydrogen adsorption in single-walled carbon nanotubes (SWCNT) doped with Pd atoms, using density functional theory (DFT) and semi-empirical methods. As a preliminary approximation to the system a graphene sheet was used, modeled with a 190 atom cluster of C in a hexagonal arrangement, on which a single Pd atom was placed in adsorption sites. Then C{sub 190} clusters were used to simulate two different types of SWCNT: the zigzag SWCNT of quirality (10.0) and the armchair SWCNT of quirality (5.5), both decorated similarly on the graphene. Geometric optimization procedures for the system's different components were carried out with these models, and then the changes produced during the adsorption process in the electronic occupation of atomic orbitals and unions, for which crystal orbital overlap population (COOP) curves and overlap population (OP) values were evaluated. The results obtained with the graphene and nanotube approximations are in agreement and show that the SWCNT modified with Pd have more capacity to trap hydrogen than the non doped SWCNT. The

  20. Adsorption of cadmium ions on nickel surface skeleton catalysts and its effect on reaction of cathodic hydrogen evolution

    International Nuclear Information System (INIS)

    Korovin, N.V.; Udris, E.Ya.; Savel'eva, O.N.

    1986-01-01

    Cadmium adsorption from different concentration CdSO 4 solutions on nickel surface skeleton catalysts (Ni ssc ) is studied by recording of polarization and potentiodynamic curves using electron microscopy and X-ray spectrometry. Main regularities of cadmium adsorption on Ni ssc are shown to be similar to those on smooth and skeleton nickel. A conclusion is drawn that increase of catalytic activity in reaction of cathodic hydrogen evolution from alkali solutions of Ni ssc base electrodes after their treatment in solutions containing Cd 2+ ions is due to irreversible desorption of strongly and averagely bound hydrogen from electrode surface at cadmium adsorption on them

  1. Cryogenic adsorption of low-concentration hydrogen on charcoal, 5A molecular sieve, sodalite, ZSM-5 and Wessalith DAY

    International Nuclear Information System (INIS)

    Willms, R.S.

    1993-01-01

    The separation of low-concentration hydrogen isotopes from helium is a processing step that is required for ceramic lithium breeding blanket processing. Cryogenic adsorption is one method of effecting this separation. In this study live adsorbents were considered for this purpose: charcoal, 5A molecular sieve, UOP S-115, ZSM-5 and Wessalith DAY. The first two adsorbents exhibit good equilibrium loadings and are shown to be quite effective at adsorbing low-concentration hydrogen isotopes. The latter three adsorbents display considerably lower equilibrium loadings. This study concludes that by using either charcoal or 5A molecular sieve, cryogenic adsorption would be an effective means of separating hydrogen isotopes from helium

  2. 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).

  3. Adsorption removal of hydrogen sulfide gas. IV. Characteristics of adsorbents for the adsorption removal of hydrogen sulfide gas

    Energy Technology Data Exchange (ETDEWEB)

    Boki, K

    1974-10-25

    The amount of hydrogen sulfide gas adsorbed was affected by the surface properties (surface pH, acid strength, acid amount, and basic amount), the surface structure (pore volume), and the surface form (scanning electron microscopic observation) of 32 tested adsorbents. In general, the amount adsorption increased in the following order, amount of H/sub 2/S adsorbed on the silicate adsorbents, on the active carbon adsorbents, and on the zeolite adsorbents. The amount of H/sub 2/S adsorbed on magnesium silicate and silica gel adsorbents was mainly affected by the surface structure, and the amount adsorbed on the aluminum silicate adsorbents was affected by the distinctions on the surface forms of the adsorbents. The amount of H/sub 2/S adsorbed on 10 kinds of active carbon was determined by the surface properties and the surface structures of the adsorbents. The amount adsorbed on 12 kinds of zeolites was determined by either the surface properties or by the surface structures of the adsorbents. The amount of H/sub 2/S adsorbed on the silicate, active carbon, and zeolite adsorbents interacted with the heat of adsorption, and among the same kinds of adsorbents, the amount adsorbed was linearly related to the heat of adsorption.

  4. Effect on hydrogen adsorption due to a lonely or a pair of carbon vacancies on the graphene layer

    International Nuclear Information System (INIS)

    Arellano, J S

    2017-01-01

    The influence on the hydrogen molecule adsorption on a pristine and a defective graphene layer is compared. The different lengths for the C-C bonds on the graphene layer with one vacancy are visualized and compared respect to pristine graphene. The energy of formation of one vacancy is calculated and a comparison of the binding energy for the hydrogen molecule is presented when the molecule is adsorbed on pristine graphene or on the defective graphene layer. The adsorption is studied for a single vacancy and at least for two different pairs of carbon vacancies. The qualitative general result, and contrary to the expected effect of the carbon vacancies on the hydrogen adsorption is that the rearrangement of the carbon atoms on the defective graphene layer allows only a relatively small increase in the magnitude of the binding energy for the hydrogen molecule. (paper)

  5. Benzene adsorption and hydrogenation on Pd-Ru alloy by pulse chromatography

    International Nuclear Information System (INIS)

    Dobrokhotov, V.G.; Pavlova, L.F.; Gryaznov, V.M.

    1983-01-01

    Pulse chromatography has been applied to investigate benzene adsorption and hydrogenation on the Walls of a capillary of the Pd-6% Ru alloy at different hydrogen contents in the alloy and various methods of hydrogen supply: as a mixture with benzene vapors or by diffusion through the walls of the capillary. It is stated that reversible adsorption of benzene vapors on the Pd-6% Ru alloy at 303 K under the conditions of the β-phase existence in the alloy-hydrogen system does not change whereas in the region of the α-phase existence it slightly increases with a growth of hydrogen pressure. Strongly adsorbed benzene occupies approximately 7% of the surface. Only strongly adsorbed benzene is hydrogenated on the α-phase of the alloy-hydrogen system. Hydrogen supply to the hydrogenation zone by diffusion throUgh the alloy results in supersaturation of the surface active in the reaction of benzene hydrogenation with a chemisorbed hydrogen form

  6. Effect of Hydrogen Adsorption on the Stone-Wales Transformation in Small-Diameter Carbon Nanotubes

    Science.gov (United States)

    Openov, L. A.; Podlivaev, A. I.

    2018-04-01

    The effect of hydrogenation of (4, 0) and (3, 0) carbon nanotubes on the Stone-Wales transformation is studied in the framework of the nonorthogonal tight-binding model. It is shown that the atomic hydrogen adsorption can lead to both a decrease and an increase in the barriers for the direct and inverse transformations depending on the orientation of a rotating C-C bond with respect to the nanotube axis. The characteristic times of formation and annealing the Stone-Wales defects have been estimated. The Young's moduli have been calculated.

  7. Effect of controlled deactivation on the thermochemical characteristics of hydrogen adsorption on skeletal nickel from sodium hydroxide-water solutions

    Science.gov (United States)

    Prozorov, D. A.; Lukin, M. V.; Ulitin, M. V.

    2013-04-01

    Differential heats of adsorption in a wide range of surface coverage and maximum amounts of adsorbed hydrogen are determined by adsorption calorimetry on partially deactivated skeletal nickel from aqueous solutions of sodium hydroxide. The effect of the composition of solutions on the values of limiting adsorption and adsorption equilibria of individual forms of hydrogen is shown.

  8. Hydrogen adsorption properties of polymer-derived nanoporous SiC{sub x} fibers

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Zengyong; He, Rongan; Zhang, Xiaobin; Cheng, Haifeng; Li, Xiaodong; Wang, Yingde [State Key Laboratory of Advanced Ceramic Fibers and Composites, National University of Defense Technology, Changsha 410073 (China)

    2010-04-15

    In an effort to prepare new hydrogen storage materials, we successfully obtained three types of polymer-derived nanoporous SiC{sub x} (x = 5-7) fibers, whose specific surface areas (SSAs) are larger than 580 m{sup 2}/g. Their hydrogen adsorption properties were studied with a comparison of multi-walled carbon nanotubes (MWCNTs). The results reveal that micropores play a predominant role in hydrogen adsorptions at 77 K and at pressures below 0.5 MPa, and mesopores begin to take greater effect when the pressure increases beyond 0.5 MPa. The maximum hydrogen storage capacity (HSC), 0.33 wt% at 302 K and 4 MPa, was achieved for SiC{sub x}-KN fibers with SSA of 990 m{sup 2}/g, while the HSC of the MWCNTs is 0.09 wt% at the same conditions. For these new materials, this work demonstrates that small pore size, large micropore volume and large SSA are all beneficial for the high hydrogen uptake. It can also be deduced from the work that the HSC of the SiC{sub x} fibers could be further increased if the crystallinity and the composition are better controlled. (author)

  9. Adsorption studies on Pt(111)

    International Nuclear Information System (INIS)

    Hopster, H.

    1977-06-01

    The adsorption of O 2 , CO, and C 2 H 2 as well as the CO oxidation on Pt(111) were studied by high-resolution electron spectroscopy. Using a platinum monocrystal sample with a contonuous stage density, the adhesion coefficient for O 2 and the reaction probability for CO were determined as a function of stage density and oxygen cover by measuring the oxygen cover and its time behaviour. The study of vibrations of adsorbed CO showed that CO is bound in linear form on two different adsorption sites. The adsorption of acetylene was studied at 140 K and 300 K. The frequencies of the C-H stretching and flexural vibrations as well as the C-C-H bonding angle were determined. (orig./GSC) [de

  10. Hydrogen energy systems studies

    Energy Technology Data Exchange (ETDEWEB)

    Ogden, J.M.; Kreutz, T.G.; Steinbugler, M. [Princeton Univ., NJ (United States)] [and others

    1996-10-01

    In this report the authors describe results from technical and economic assessments carried out during the past year with support from the USDOE Hydrogen R&D Program. (1) Assessment of technologies for small scale production of hydrogen from natural gas. Because of the cost and logistics of transporting and storing hydrogen, it may be preferable to produce hydrogen at the point of use from more readily available energy carriers such as natural gas or electricity. In this task the authors assess near term technologies for producing hydrogen from natural gas at small scale including steam reforming, partial oxidation and autothermal reforming. (2) Case study of developing a hydrogen vehicle refueling infrastructure in Southern California. Many analysts suggest that the first widespread use of hydrogen energy is likely to be in zero emission vehicles in Southern California. Several hundred thousand zero emission automobiles are projected for the Los Angeles Basin alone by 2010, if mandated levels are implemented. Assuming that hydrogen vehicles capture a significant fraction of this market, a large demand for hydrogen fuel could evolve over the next few decades. Refueling a large number of hydrogen vehicles poses significant challenges. In this task the authors assess near term options for producing and delivering gaseous hydrogen transportation fuel to users in Southern California including: (1) hydrogen produced from natural gas in a large, centralized steam reforming plant, and delivered to refueling stations via liquid hydrogen truck or small scale hydrogen gas pipeline, (2) hydrogen produced at the refueling station via small scale steam reforming of natural gas, (3) hydrogen produced via small scale electrolysis at the refueling station, and (4) hydrogen from low cost chemical industry sources (e.g. excess capacity in refineries which have recently upgraded their hydrogen production capacity, etc.).

  11. Separation of hydrogen isotopes via single column pressure swing adsorption

    International Nuclear Information System (INIS)

    Wong, Y.W.; Hill, F.B.

    1981-01-01

    Separation of hydrogen isotopes based on kinetic isotope effects was studied. The mixture separated was hydrogen containing a trace of tritium as HT and the hydride was vanadium monohydride. The separation was achieved using the single-column pressure swing process. Stage separation factors are larger and product cuts smaller than for a two-column pressure swing process operated in the same monohydride phase

  12. Effect of nitrogen doping of graphene oxide on hydrogen and hydroxyl adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Min, Byeong June; Jeong, Hae Kyung [Daegu University, Kyungsan (Korea, Republic of)

    2014-05-15

    We investigate how nitrogen-doping affects the hydrogen (H) and the hydroxyl (OH) adsorption on graphene oxide (GO) and on nitrogen-doped GO (NGO) via pseudopotential plane wave density functional calculations within the local spin density approximation. We find that the nitrogen doping brings about drastic changes in the hydrogen and the hydroxyl adsorption energetics, but its effects depend sensitively on the nitrogen configuration in NGO. The H and the OH adsorption energies are comparable only for pyrrolic NGO. In GO and quarternary NGO, the H adsorption energy is greater than the OH adsorption energy while the trend is reversed in pyridinic NGO. Also, the OH adsorption process is less affected by nitrogen-doping than the H adsorption is.

  13. 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.

  14. Substituent effects in heterogeneous catalysis--4. Adsorption estimations during competitive hydrogenation of cyclohexanone and its 2-alkyl derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Chihara, T; Tanaka, K

    1979-02-01

    Adsorption estimations during competitive hydrogenation of cyclohexanone and its 2-alkyl derivatives alumina-supported ruthenium, rhodium, and platinum catalysts were obtained in a study to determine the relative contributions of the rate constants and the adsorption equilibrium constants to the substituent-dependent constant. The reaction rates obtained during competitive hydrogenation were in the order cyclohexanone (A) Vertical Bar3:Vertical Bar3: 2-methyl cyclohexanone (B) Vertical Bar3: 2-ethyl cyclohexanone (C) Vertical Bar3: 2-propyl cyclohexanone (D) for all catalysts, whereas the rates obtained during individual hydrogenation were in the order A Vertical Bar3: B approx. C approx. D. The adsorption equilibrium constants which were estimated by analyzing the kinetic data agreed well with the theoretical values derived from statistical mechanics by using a model in which the substrate ketones were immobilely adsorbed.

  15. Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

    OpenAIRE

    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 acen...

  16. An enhanced hydrogen adsorption enthalpy for fluoride intercalated graphite compounds.

    Science.gov (United States)

    Cheng, Hansong; Sha, Xianwei; Chen, Liang; Cooper, Alan C; Foo, Maw-Lin; Lau, Garret C; Bailey, Wade H; Pez, Guido P

    2009-12-16

    We present a combined theoretical and experimental study on H(2) physisorption in partially fluorinated graphite. This material, first predicted computationally using ab initio molecular dynamics simulation and subsequently synthesized and characterized experimentally, represents a novel class of "acceptor type" graphite intercalated compounds that exhibit significantly higher isosteric heat of adsorption for H(2) at near ambient temperatures than previously demonstrated for commonly available porous carbon-based materials. The unusually strong interaction arises from the semi-ionic nature of the C-F bonds. Although a high H(2) storage capacity (>4 wt %) at room temperature is predicted not to be feasible due to the low heat of adsorption, enhanced storage properties can be envisaged by doping the graphitic host with appropriate species to promote higher levels of charge transfer from graphene to F(-) anions.

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

    International Nuclear Information System (INIS)

    Akihiko Matsumoto; Kazumasa Yamamoto; Tomoyuki Miyata

    2005-01-01

    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

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

    International Nuclear Information System (INIS)

    Akihiko, Matsumoto; Kazumasa, Yamamoto; Tomoyuki, Miyata

    2005-01-01

    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 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 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

  19. 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.

  20. 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

  1. 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

  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. Hydrogen adsorption and desorption in carbon nanotube systems and its mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Shiraishi, M.; Takenobu, T.; Ata, M. [Materials Laboratories, SONY Corporation, Shin-Sakuragaoka 2-1-1, Hodogaya-ku, 240-0036, Yokohama (Japan); Kataura, H. [Department of Physics, Faculty of Science, Tokyo Metropolitan University, Minami-Osawa, Hachioji, 192-0397, Tokyo (Japan)

    2004-04-01

    The hydrogen physisorption properties in single-walled carbon nanotube (SWNT) based materials were characterized. The SWNTs were highly purified and three useful pores for hydrogen physisorption were activated. Hydrogen was physisorbed in intra-tube pores at room temperature and the capacity was estimated to be about 0.3-0.4 wt. % at room temperature. The adsorption capacity can be explained by the Langmuir model. The intra-tube pores have large adsorption potential and this induces hydrogen physisorption at comparatively higher temperatures. This fact indicates the importance of fabricating sub-nanometer ordered pores for this phenomena. (orig.)

  4. Hydrogen molecule on lithium adsorbed graphene: A DFT study

    International Nuclear Information System (INIS)

    Kaur, Gagandeep; Gupta, Shuchi; Gaganpreet; Dharamvir, Keya

    2016-01-01

    Electronic structure calculations for the adsorption of molecular hydrogen on lithium (Li) decorated and pristine graphene have been studied systematically using SIESTA code [1] within the framework of the first-principle DFT under the Perdew-Burke-Ernzerhof (PBE) form of the generalized gradient approximation (GGA)[2], including spin polarization. The energy of adsorption of hydrogen molecule on graphene is always enhanced by the presence of co-adsorbed lithium. The most efficient adsorption configuration is when H 2 is lying parallel to lithium adsorbed graphene which is in contrast to its adsorption on pristine graphene (PG) where it prefers perpendicular orientation.

  5. The effect of atomic hydrogen adsorption on single-walled carbon nano tubes properties

    International Nuclear Information System (INIS)

    Jalili, S.; Majidi, R.

    2007-01-01

    We investigated the adsorption of hydrogen atoms on metallic single-walled carbon nano tubes using ab initio molecular dynamics method. It was found that the geometric structures and the electronic properties of hydrogenated SWNTs can be strongly changed by varying hydrogen coverage. The circular cross sections of the CNTs were changed with different hydrogen coverage. When hydrogen is chemisorbed on the surface of the carbon nano tube, the energy gap will be appeared. This is due to the degree of the Sp 3 hybridization, and the hydrogen coverage can control the band gap of the carbon nano tube

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

    NARCIS (Netherlands)

    Boateng, Isaac W.; Tia, Richard; Adei, Evans; Dzade, N.Y.; Catlow, C. Richard A.; de Leeuw, Nora H.

    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

  7. Hydrogen production from palm kernel shell via integrated catalytic adsorption (ICA) steam gasification

    International Nuclear Information System (INIS)

    Khan, Zakir; Yusup, Suzana; Ahmad, Murni Melati; Chin, Bridgid Lai Fui

    2014-01-01

    Highlights: • The paper presents integrated catalytic adsorption (ICA) steam gasification for H 2 yield. • Effects of adsorbent to biomass, biomass particle size and fluidization velocity on H 2 yield are examined. • The present study produces higher H 2 yield as compared to that obtained in literatures. • The ICA provides enhancement of H 2 yield as compared to independent catalytic and CO 2 adsorption gasification systems. - Abstract: The present study investigates the integrated catalytic adsorption (ICA) steam gasification of palm kernel shell for hydrogen production in a pilot scale atmospheric fluidized bed gasifier. The biomass steam gasification is performed in the presence of an adsorbent and a catalyst in the system. The effect of adsorbent to biomass (A/B) ratio (0.5–1.5 wt/wt), fluidization velocity (0.15–0.26 m/s) and biomass particle size (0.355–2.0 mm) are studied at temperature of 675 °C, steam to biomass (S/B) ratio of 2.0 (wt/wt) and biomass to catalyst ratio of 0.1 (wt/wt). Hydrogen composition and yield, total gas yield, and lower product gas heating values (LHV gas ) increases with increasing A/B ratio, while particle size has no significant effect on hydrogen composition and yield, total gas and char yield, gasification and carbon conversion efficiency. However, gas heating values increased with increasing biomass particle size which is due to presence of high methane content in product gas. Meanwhile, medium fluidization velocity of 0.21 m/s favoured hydrogen composition and yield. The results showed that the maximum hydrogen composition and yield of 84.62 vol% and 91.11 g H 2 /kg biomass are observed at A/B ratio of 1.5, S/B ratio of 2.0, catalyst to biomass ratio of 0.1 and temperature of 675 °C. The product gas heating values are observed in the range of 10.92–17.02 MJ/N m 3 . Gasification and carbon conversion efficiency are observed in the range of 25.66–42.95% and 20.61–41.95%, respectively. These lower

  8. Hydrogen energy systems studies

    Energy Technology Data Exchange (ETDEWEB)

    Ogden, J.M.; Steinbugler, M.; Dennis, E. [Princeton Univ., NJ (United States)] [and others

    1995-09-01

    For several years, researchers at Princeton University`s Center for Energy and Environmental Studies have carried out technical and economic assessments of hydrogen energy systems. Initially, we focussed on the long term potential of renewable hydrogen. More recently we have explored how a transition to renewable hydrogen might begin. The goal of our current work is to identify promising strategies leading from near term hydrogen markets and technologies toward eventual large scale use of renewable hydrogen as an energy carrier. Our approach has been to assess the entire hydrogen energy system from production through end-use considering technical performance, economics, infrastructure and environmental issues. This work is part of the systems analysis activity of the DOE Hydrogen Program. In this paper we first summarize the results of three tasks which were completed during the past year under NREL Contract No. XR-11265-2: in Task 1, we carried out assessments of near term options for supplying hydrogen transportation fuel from natural gas; in Task 2, we assessed the feasibility of using the existing natural gas system with hydrogen and hydrogen blends; and in Task 3, we carried out a study of PEM fuel cells for residential cogeneration applications, a market which might have less stringent cost requirements than transportation. We then give preliminary results for two other tasks which are ongoing under DOE Contract No. DE-FG04-94AL85803: In Task 1 we are assessing the technical options for low cost small scale production of hydrogen from natural gas, considering (a) steam reforming, (b) partial oxidation and (c) autothermal reforming, and in Task 2 we are assessing potential markets for hydrogen in Southern California.

  9. Textural development and hydrogen adsorption of carbon materials from PET waste

    Energy Technology Data Exchange (ETDEWEB)

    Parra, J.B.; Ania, C.O.; Arenillas, A.; Rubiera, F.; Palacios, J.M.; Pis, J.J

    2004-10-06

    Polyethyleneterephthalate (PET) has become one of the major post-consumer plastic wastes. PET products present a problem of considerable concern due to the huge amount of solid waste produced. The disposal of this waste, together with its low bio- and photo-degradability represents a serious challenge for industrial countries all over the world. Pyrolysis could provide an alternative and economically viable route for processing PET waste due to the potential uses of different by-products: energy from the pyrolysis gases (58% yield in this work), recovery of terephthalic acid and other subproducts (20%), and a solid residue (22%), which has shown a high textural development after activation. The pyrolysis of PET waste was performed in a quartz reactor (i.d. 35 mm) under an inert atmosphere. Further activation was carried out at a temperature of 925 deg. C, with a flow rate of 10 ml min{sup -1} of CO{sub 2}. A series of carbon materials with different burn-off degrees was obtained. Textural characterisation of the samples was carried out by performing N{sub 2} adsorption isotherms at -196 deg. C. Changes in the morphological and structural properties of chars were studied by scanning electron microscopy (SEM) and X-ray diffraction (XRD). The carbons obtained were isotropic and highly microporous materials with apparent BET surface areas of up to 2500 m{sup 2} g{sup -1}. The suitability of the samples for hydrogen storage was studied by performing H{sub 2} adsorption measurements in the 0-1 bar pressure range. Adsorption-desorption experiments showed that reversible physisorption takes place in all the samples. The hydrogen adsorption capacities of the activated PET waste compare favourably well with those attained with high-value carbon materials.

  10. Textural development and hydrogen adsorption of carbon materials from PET waste

    International Nuclear Information System (INIS)

    Parra, J.B.; Ania, C.O.; Arenillas, A.; Rubiera, F.; Palacios, J.M.; Pis, J.J.

    2004-01-01

    Polyethyleneterephthalate (PET) has become one of the major post-consumer plastic wastes. PET products present a problem of considerable concern due to the huge amount of solid waste produced. The disposal of this waste, together with its low bio- and photo-degradability represents a serious challenge for industrial countries all over the world. Pyrolysis could provide an alternative and economically viable route for processing PET waste due to the potential uses of different by-products: energy from the pyrolysis gases (58% yield in this work), recovery of terephthalic acid and other subproducts (20%), and a solid residue (22%), which has shown a high textural development after activation. The pyrolysis of PET waste was performed in a quartz reactor (i.d. 35 mm) under an inert atmosphere. Further activation was carried out at a temperature of 925 deg. C, with a flow rate of 10 ml min -1 of CO 2 . A series of carbon materials with different burn-off degrees was obtained. Textural characterisation of the samples was carried out by performing N 2 adsorption isotherms at -196 deg. C. Changes in the morphological and structural properties of chars were studied by scanning electron microscopy (SEM) and X-ray diffraction (XRD). The carbons obtained were isotropic and highly microporous materials with apparent BET surface areas of up to 2500 m 2 g -1 . The suitability of the samples for hydrogen storage was studied by performing H 2 adsorption measurements in the 0-1 bar pressure range. Adsorption-desorption experiments showed that reversible physisorption takes place in all the samples. The hydrogen adsorption capacities of the activated PET waste compare favourably well with those attained with high-value carbon materials

  11. Study of the influence of adsorption of oxygen, hydrogen and water on radiation-induced thermally activated currents of magnesium oxide

    International Nuclear Information System (INIS)

    Wysocki, S.

    1985-01-01

    Recently, radiation-induced thermally activated currents (RITAC) have been studied in purified and magnesium-doped lithium fluoride. In the RITAC method, the electric field is applied at low temperature, only during irradiation. The present paper deals with the dipolar complexes generated by γ-radiations in the surface region of magnesium oxide in vacuum and in the presence of oxygen, hydrogen and water. Spectrally pure MgO single crystal spectrally pure oxygen and hydrogen and doubly distilled water were used. The electrodes were deposited on the (100) surface of MgO single crystal by vacuum evaporation of gold. Experimental details are given. A figure shows the thermally activated depolarization (TAD) curve for MgO in vacuum. In a TAD experiment, the sample was subjected to a constant electric field at 700 K and cooled. Upon reaching room temperature the electric field was removed In this case we observed a single peak at Tsub(max) = 511 K. A figure shows RITAC curves for an MgO sample in vacuum after irradiation. The results are shown and discussed. (author)

  12. Modeling of the thermal effects of hydrogen adsorption on activated carbon

    International Nuclear Information System (INIS)

    Richard, M.-A.; Chahine, R.

    2006-01-01

    'Full text:' Heat management is one of the most critical issues for the design of efficient adsorption-based storage of hydrogen. We present simulations of mass and energy balance for hydrogen and nitrogen adsorption on activated carbon over wide temperature and pressure ranges. First, the Dubinin-Astakhov (DA) model is adapted to model excess hydrogen and nitrogen adsorption isotherms at high pressures and supercritical temperatures assuming a constant microporous adsorption volume. The five parameter modified D-A adsorption model is shown to fit the experimental data over the temperature range (35 K-293 K) for hydrogen and (93 K-298 K) for nitrogen and pressure range (0-6 MPa) within the experimental uncertainties of the measurement system. We derive the thermodynamic properties of the adsorbed phase from this analytical expression of the measured data. The mass and energy rate balance equations in a microporous adsorbent/adsorbate system are then presented and validated with nitrogen desorption experiments. Finally, simulations of adiabatic and isothermal filling of adsorption-based hydrogen storage are presented and discussed. (author)

  13. Grand Canonical Monte Carlo simulations of hydrogen adsorption on aluminophosphate molecular sieves

    Energy Technology Data Exchange (ETDEWEB)

    Song, Mee Kyung [Bioinformatics and Molecular Design Research Center, B138A, Yonsei Engineering Research Complex, Yonsei University, Seoul 120-749 (Korea); No, Kyoung Tai [Department of Biotechnology, College of Life Science and Biotechnology, Yonsei University, Seoul 120-749 (Korea)

    2009-03-15

    The hydrogen adsorption simulations were carried for several model AlPOs (VPI-5, AlPO-5, AlPO-11 and AlPO-25) employing the Grand Canonical Monte Carlo (GCMC) simulations at 77 K to investigate the effect of pore size and the pore volume on the hydrogen uptake. The adsorption capacity showed no relationship with the pore size, surface area and micropore volume of AlPOs. However, the adsorption capacity per unit micropore volume increased as the pore size decreases. The heat of adsorption also increased as the pore size decreases. For all model AlPOs, the hydrogen exists homogeneously near the oxygen atoms in the framework. (author)

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

    International Nuclear Information System (INIS)

    Wu, Yue; Kleinhammes, Alfred

    2011-01-01

    is well suited for hydrogen storage due to its controlled microporous structure and large surface area; and (4) A new porosimetry method for evaluating the pore landscape using H2 as a probe was developed. 1H NMR can probe the nanoscale pore structure of synthesized material and can assess the pore dimension over a range covering 1.2 nm to 2.5 nm, the size that is desired for H2 adsorption. Analysis of 1H NMR spectra in conjunction with the characterization of the bonding structure of the adsorbent by 13C NMR distinguishes between a heterogeneous and homogeneous pore structure as evidenced by the work on AX21 and activated PEEK. Most of the sorbents studied are suited to hydrogen storage at low temperature (T < 100K). Of the materials investigated, only boron substituted graphite has the potential to work at higher temperatures if the boron content in the favorable planar BC3 configuration that actively contributes to adsorption can be increased.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yue; Kleinhammes, Alfred

    2011-07-11

    activated PEEK is well suited for hydrogen storage due to its controlled microporous structure and large surface area. • A new porosimetry method for evaluating the pore landscape using H2 as a probe was developed. 1H NMR can probe the nanoscale pore structure of synthesized material and can assess the pore dimension over a range covering 1.2 nm to 2.5 nm, the size that is desired for H2 adsorption. • Analysis of 1H NMR spectra in conjunction with the characterization of the bonding structure of the adsorbent by 13C NMR distinguishes between a heterogeneous and homogeneous pore structure as evidenced by the work on AX21 and activated PEEK. • Most of the sorbents studied are suited to hydrogen storage at low temperature (T < 100K). Of the materials investigated, only boron substituted graphite has the potential to work at higher temperatures if the boron content in the favorable planar BC3 configuration that actively contributes to adsorption can be increased.

  16. Study of adsorption properties on lithium doped activated carbon materials

    International Nuclear Information System (INIS)

    Los, S.; Daclaux, L.; Letellier, M.; Azais, P.

    2005-01-01

    A volumetric method was applied to study an adsorption coefficient of hydrogen molecules in a gas phase on super activated carbon surface. The investigations were focused on getting the best possible materials for the energy storage. Several treatments on raw samples were used to improve adsorption properties. The biggest capacities were obtain after high temperature treatment at reduced atmosphere. The adsorption coefficient at 77 K and 2 MPa amounts to 3.158 wt.%. The charge transfer between lithium and carbon surface groups via the doping reaction enhanced the energy of adsorption. It was also found that is a gradual decrease in the adsorbed amount of H 2 molecules due to occupation active sites by lithium ions. (author)

  17. Site competition on metal surfaces: an electron spectroscopic study of sequential adsorption on W(110)

    International Nuclear Information System (INIS)

    Steinkilberg, M.; Menzel, D.

    1977-01-01

    Using UPS and XPS, the sequential adsorption of hydrogen + carbon monoxide, and of hydrogen + oxygen, on W(110) has been studied at room temperature. Adsorption of CO on a H-covered surface is rapid and leads to total displacement of hydrogen. The resulting CO layer however, is different from that formed on the clean surface under identical conditions, in that it consists of a higher percentage of virgin CO, while considerably more β-CO forms on the clean surface. Oxygen does not adsorb on a H-covered surface, nor displace hydrogen. It is concluded that hydrogen most probably occupies the same sites utilized by dissociative adsorption of CO and oxygen, while virgin CO can also occupy different sites; its adsorption can thus lead to interactional weakening of the H-surface bond. (Auth.)

  18. Investigation of hydrogen adsorption centers on Y2O3 by IR-spectroscopy method in diffusive-scattered light

    International Nuclear Information System (INIS)

    Zubkov, S.A.; Borovkov, V.Yu.

    1985-01-01

    Adsorption of hydrogen and carbon oxide at the yttrium oxide at 80 K (5x30 3 PaH 2 ) and 300 K (6.5x10 2 PaCO) respectively are studied by the method of IR spectroscopy. It is shown, that at the surface of yttrium oxide trained in vacuum at 970 K, at least four types of centres of hydrogen adsorption, able to polarize H-H bond in a molecule, exist. Acid-base couple is the highest polarized centre, in the content of which there is a coordination-unsaturated highly-charged yttrium cation. Low-temperature dissociation of hydrogen on Y 2 O 3 surface occurs on the centres which polarized H-H bond in molecule comparatively slow

  19. Thermodynamics of hydrogen adsorption in MOF-177 at low temperatures: measurements and modelling

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, Eric [College of Engineering, Purdue University, West Lafayette, IN 47907 (United States); Dailly, Anne [Chemical and Environmental Sciences Laboratory, General Motors Corporation, Warren, MI 48090 (United States)], E-mail: poirierem@gmail.com, E-mail: anne.dailly@gm.com

    2009-05-20

    Hydrogen adsorption measurements and modelling for the Zn-based microporous metal-organic framework (MOF) Zn{sub 4}O(1,3,5-benzenetribenzoate){sub 2}, MOF-177, were performed over the 50-77 K and 0-40 bar ranges. The maximum excess adsorption measured under these conditions varies over about 105-70 mg g{sup -1}. An analysis of the isotherms near saturation shows that hydrogen is ultimately adsorbed in an incompressible phase whose density is comparable to that of the bulk liquid. These liquid state properties observed under supercritical conditions reveal a remarkable effect of nanoscale confinement. The entire set of adsorption isotherms can be well described using a micropore filling model. The latter is used, in particular, to determine the absolute amounts adsorbed and the adsorption enthalpy. When expressed in terms of absolute adsorption, the isotherms show considerable hydrogen storage capacities, reaching up to 125 mg g{sup -1} at 50 K and 25 bar. The adsorption enthalpies are calculated as a function of fractional filling and range from 3 to 5 kJ mol{sup -1} in magnitude, in accordance with physisorption. These results are discussed with respect to a similar analysis performed on another Zn-based MOF, Zn{sub 4}O(1,4-benzenedicarboxylate){sub 3}, IRMOF-1, presented recently. It is found that both materials adsorb hydrogen by similar mechanisms.

  20. Thermodynamics of hydrogen adsorption in MOF-177 at low temperatures: measurements and modelling

    International Nuclear Information System (INIS)

    Poirier, Eric; Dailly, Anne

    2009-01-01

    Hydrogen adsorption measurements and modelling for the Zn-based microporous metal-organic framework (MOF) Zn 4 O(1,3,5-benzenetribenzoate) 2 , MOF-177, were performed over the 50-77 K and 0-40 bar ranges. The maximum excess adsorption measured under these conditions varies over about 105-70 mg g -1 . An analysis of the isotherms near saturation shows that hydrogen is ultimately adsorbed in an incompressible phase whose density is comparable to that of the bulk liquid. These liquid state properties observed under supercritical conditions reveal a remarkable effect of nanoscale confinement. The entire set of adsorption isotherms can be well described using a micropore filling model. The latter is used, in particular, to determine the absolute amounts adsorbed and the adsorption enthalpy. When expressed in terms of absolute adsorption, the isotherms show considerable hydrogen storage capacities, reaching up to 125 mg g -1 at 50 K and 25 bar. The adsorption enthalpies are calculated as a function of fractional filling and range from 3 to 5 kJ mol -1 in magnitude, in accordance with physisorption. These results are discussed with respect to a similar analysis performed on another Zn-based MOF, Zn 4 O(1,4-benzenedicarboxylate) 3 , IRMOF-1, presented recently. It is found that both materials adsorb hydrogen by similar mechanisms.

  1. 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.

  2. 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.

  3. Influence of surface treatments on micropore structure and hydrogen adsorption behavior of nanoporous carbons.

    Science.gov (United States)

    Kim, Byung-Joo; Park, Soo-Jin

    2007-07-15

    The scope of this work was to control the pore sizes of porous carbons by various surface treatments and to investigate the relation between pore structures and hydrogen adsorption capacity. The effects of various surface treatments (i.e., gas-phase ozone, anodic oxidation, fluorination, and oxygen plasma) on the micropore structures of porous carbons were investigated by N(2)/77 K isothermal adsorption. The hydrogen adsorption capacity was measured by H(2) isothermal adsorption at 77 K. In the result, the specific surface area and micropore volume of all of the treated samples were slightly decreased due to the micropore filling or pore collapsing behaviors. It was also found that in F(2)-treated carbons the center of the pore size distribution was shifted to left side, meaning that the average size of the micropores decreased. The F(2)- and plasma-treated samples showed higher hydrogen storage capacities than did the other samples, the F(2)-treated one being the best, indicating that the micropore size of the porous carbons played a key role in the hydrogen adsorption at 77 K.

  4. Hydrogen adsorption on activated carbon nanotubes with an atomic-sized vanadium catalyst investigated by electrical resistance measurements

    International Nuclear Information System (INIS)

    Im, Ji Sun; Yun, Jumi; Kang, Seok Chang; Lee, Sung Kyu; Lee, Young-Seak

    2012-01-01

    Activated multi-walled carbon nanotubes were prepared with appended vanadium as a hydrogen storage medium. The pore structure was significantly improved by an activation process that was studied using Raman spectroscopy, field emission transmission electron microscopy and pore analysis techniques. X-ray photoelectron spectroscopy and X-ray diffraction results reveal that the vanadium catalyst was introduced into the carbon nanotubes in controlled proportions, forming V 8 C 7 . The improved pore structure functioned as a path through the carbon nanotubes that encouraged hydrogen molecule adsorption, and the introduced vanadium catalyst led to high levels of hydrogen storage through the dissociation of hydrogen molecules via the spill-over phenomenon. The hydrogen storage behavior was investigated by electrical resistance measurements for the hydrogen adsorbed on a prepared sample. The proposed mechanism of hydrogen storage suggests that the vanadium catalyst increases not only the amount of hydrogen that is stored but also the speed at which it is stored. A hydrogen storage capacity of 2.26 wt.% was achieved with the activation effects and the vanadium catalyst at 30 °C and 10 MPa.

  5. Adsorption of hydrogen on clean and modified magnesium films

    DEFF Research Database (Denmark)

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

    2006-01-01

    films at H/Mg ratios less than 2% is developed. The activation barrier for hydrogen dissociation is 72 +/- 15 kJ/mole H-2, and a stagnant hydrogen uptake is observed. For platinum-catalyzed films, the barrier is significantly reduced, and there is no stagnation in the uptake rate....

  6. Hydrogen adsorption on palladium and palladium hydride at 1 bar

    DEFF Research Database (Denmark)

    Johansson, Martin; Skulason, Egill; Nielsen, Gunver

    2010-01-01

    strongly to Pd hydride than to Pd. The activation barrier for desorption at a H coverage of one mono layer is slightly lower on Pd hydride, whereas the activation energy for adsorption is similar on Pd and Pd hydride. It is concluded that the higher sticking probability on Pd hydride is most likely caused...

  7. Analysis of oxygen and hydrogen adsorption on Nb(100) surface by scanning tunneling microscopy

    International Nuclear Information System (INIS)

    An, Bai; Wen, Mao; Fukuyama, Seiji; Yokogawa, Kiyoshi; Ichimura, Shingo; Yoshimura, Masamichi

    2006-01-01

    The surface structure of Nb(100) under the condition of cleaning, oxidation and hydrogen adsorption is observed by STM (scanning tunneling microscopy). The results obtained are followings; (1) (3 x 1)-O→(4 x 1)-O→c(2 x 2)-O→clean(1 x 1)structure was observed by atom level, and these atomic models of structures and STM images were verified by the first-principles calculations, (2) when the clean(1 x 1) structure exposed to hydrogen, dissociative adsorption of hydrogen was observed and Nb hydride cluster formed on the surface at room temperature. It was heated at about 450 - 670 K in UHV, the cluster decomposed into hydrogen and (1 x 1) structure with linear defect was formed. The c(2 x 2)-O structure by oxygen adsorption transformed into (1 x 1)-H structure with OH and Nb hydride cluster under hydrogen gas at room temperature. When it was heated in UHV at 640 K, OH desorbed from the surface and (1 x 1) structure with linear defect was generated. The surface of (3 x 1)-O structure was not changed by hydrogen. (S.Y.)

  8. Development of a facility for the recovery of high-purity hydrogen from coke oven gas by pressure swing adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, M; Saida, K; Uenoyama, K; Sugishita, M; Imokawa, K

    1985-01-01

    This paper reports 1) a pressure swing adsorption (PSA) system comprising three towers, each packed with three different adsorbents; and 2) studies of the application of this system to the recovery of high-purity hydrogen from coke oven gas. Running the adsorption plant at 35 C and 9.5 kg/cm/sup 2/ gives optimum operating stability and economy. In addition, an optimum time cycle for the three-tower system has been developed. Gas from the PSA equipment proper still contains traces of oxygen. This is removed in a further tower packed with Pd catalyst. The ultimate recovery of hydrogen is closely related to its concentration in the raw coke oven gas and to the degree of purity attained. 3 references.

  9. Activity of iridium-ruthenium and iridium-rhodium adsorption catalysts in decomposition of hydrogen peroxide

    Energy Technology Data Exchange (ETDEWEB)

    Zubovich, I A; Mikhaylov, V A; Migulina, N N [Yaroslavskij Politekhnicheskij Inst. (USSR)

    1976-06-01

    Experimental data for the activities of iridium-ruthenium and iridium-rhodium adsorption catalysts in the decomposition of hydrogen peroxide are considered and the results of magnetic susceptibility measurements are presented. It is concluded that surface structures (complexes) may be formed and that micro-electronic feaures play a role in heterogeneous catalysis.

  10. Hydrogen adsorption on metal-organic frameworks (MOFs) and single-walled carbon nanotubes (SWNTs)

    Energy Technology Data Exchange (ETDEWEB)

    Poirier, E.; Chahine, R.; Benard, P.; Lafi, L.; Dorval-Douville, G.; Chandonia, P.-A. [Univ. du Quebec a Trois-Rivieres, Inst. de recherche sur l' hydrogene, Trois-Rivieres, Quebec (Canada)]. E-mail: Lyubov.Lafi@uqtr.ca

    2006-07-01

    'Full text:' In recent years, several novel carbon-based microporous materials such as single-walled carbon nanotubes (SWNTs) and metal-organic frameworks (MOFs) have been proposed as promising adsorbents for hydrogen. Hydrogen adsorption measurements on Al-, Cr- and Zn-based metal-organic frameworks (MOFs) and single-walled carbon nanotubes (SWNTs) are presented. The measurements were performed at temperatures ranging from 77 to 300K and pressures up to 50 atm using a volumetric approach. The maximum excess adsorption at 77K ranges from 2,8 to 3,9 wt % for the MOFs and from 1,5 to 2,5 wt % for the SWNTs. These values are reached at pressures below 40 atm. At room temperature and 40 atm, modest amounts of hydrogen are adsorbed (< 0,4 wt %). A Dubinin-Astakhov (DA) approach is used to investigate the measured adsorption isotherms and retrieve energetic and structural parameters. The adsorption enthalpy averaged over filling is found to be about 2,9 kJ/mol for the MOF-5 and about 3,6 - 4,2 kJ/mol for SWNTs. The uptake of hydrogen on SWNTs and MOF-5 appears to be due to physisorption and can be described, through the DA-model, by a traditional theory of micropore filling. (author)

  11. 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.)

  12. Processes of H{sub 2} adsorption on Fe(1 1 0) surface: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Weiwei; Peng, Liang; Peng, Daoling [Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Gu, Feng Long, E-mail: gu@scnu.edu.cn [Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006 (China); Liu, Jun [Material Design and Simulation Technology Co. Ltd., Room 1716, V-Faction, 10 Vanke, 2 Ring Road of North Section, Chengdu (China)

    2014-03-01

    Highlights: • The hydrogen coverages for H{sub 2} adsorption on Fe(1 1 0) surface ranging from 0.125 to 1.000 are prepared by using different surface supercells. • With the reduction of coverage, the average iron atomic energy is increased and the adsorption energy is decreased, leading to the system more stable; while coverage has little effect on the Fe(1 1 0) surface structure and the hydrogen adsorption process. • The most stable absorption site is found to be the on-top site. • DFT calculations show that it is a weak adsorption and the adsorption energy barriers under 4.4 kcal/mol. • The final state is H{sub 2} molecule dissociated into two hydrogen atoms interacting with surface iron atoms to form stable Fe-H bonds. - Abstract: Processes of H{sub 2} adsorption on Fe(1 1 0) surface have been studied by the density functional theory, properties such as surface structure, adsorption position, and adsorption energies are discussed as well. To investigate the atomic geometries and stability under different hydrogen coverages for this adsorption, the hydrogen coverages ranging from 0.125 to 1.000 are prepared by using different surface supercells. It is found that with the reduction of coverage, the average iron atomic energy and the adsorption energy are increased, leading to the system more stable; while coverage has little effect on the Fe(1 1 0) surface structure and the hydrogen adsorption process. The most stable absorption site is found to be the on-top site. Our calculations show that it is a weak adsorption and the adsorption energy barriers under 4.4 kcal/mol. The final state is H{sub 2} molecule dissociated into two hydrogen atoms and interacting with surface iron atoms to form stable Fe-H bonds.

  13. Hydrogen spillover phenomenon: Enhanced reversible hydrogen adsorption/desorption at Ta{sub 2}O{sub 5}-coated Pt electrode in acidic media

    Energy Technology Data Exchange (ETDEWEB)

    Sata, Shunsuke [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, 4259-G1-5 Nagatsuta, Midori-ku, Yokohama 226-8502 (Japan); Awad, Mohamed I.; El-Deab, Mohamed S. [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, 4259-G1-5 Nagatsuta, Midori-ku, Yokohama 226-8502 (Japan); Department of Chemistry, Faculty of Science, Cairo University, Cairo (Egypt); Okajima, Takeyoshi [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, 4259-G1-5 Nagatsuta, Midori-ku, Yokohama 226-8502 (Japan); Ohsaka, Takeo, E-mail: ohsaka@echem.titech.ac.j [Department of Electronic Chemistry, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, 4259-G1-5 Nagatsuta, Midori-ku, Yokohama 226-8502 (Japan)

    2010-04-01

    The current study is concerned with the preparation and characterization of tantalum oxide-loaded Pt (TaO{sub x}/Pt) electrodes for hydrogen spillover application. XPS, SEM, EDX and XRD techniques are used to characterize the TaO{sub x}/Pt surfaces. TaO{sub x}/Pt electrodes were prepared by galvanostatic electrodeposition of Ta on Pt from LiF-NaF (60:40 mol%) molten salts containing K{sub 2}TaF{sub 7} (20 wt%) at 800 deg. C and then by annealing in air at various temperatures (200, 400 and 600 deg. C). The thus-fabricated TaO{sub x}/Pt electrodes were compared with the non-annealed Ta/Pt and the unmodified Pt electrodes for the hydrogen adsorption/desorption (H{sub ads}/H{sub des}) reaction. The oxidation of Ta to the stoichiometric oxide (Ta{sub 2}O{sub 5}) increases with increasing the annealing temperature as revealed from XPS and X-ray diffraction (XRD) measurements. The higher the annealing temperature the larger is the enhancement in the H{sub ads}/H{sub des} reaction at TaO{sub x}/Pt electrode. The extraordinary increase in the hydrogen adsorption/desorption at the electrode annealed at 600 deg. C is explained on the basis of a hydrogen spillover-reverse spillover mechanism. The hydrogen adsorption at the TaO{sub x}/Pt electrode is a diffusion-controlled process.

  14. 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.

  15. Dynamics of dissociative adsorption of hydrogen on Ni(100)

    International Nuclear Information System (INIS)

    Hamza, A.V.; Madix, R.J.

    1985-01-01

    Nearly monoenergetic beams of hydrogen and deuterium were used to determine dissociative sticking probabilities for H 2 and D 2 on Ni(100) at various energies. Variation of the surface temperature between 90 and 300 K had no effect on the dissociative sticking probability of H 2 at 3.6 and 5.8 kJ/mol incident beam energy, indicating a direct mechanism of dissociation. A four fold increase in the initial dissociative sticking probability for H 2 from 0.2 to 0.8 was observed by increasing the translational kinetic energy from 0.7 to 7.0 kJ/mol. The initial dissociative sticking probability for D 2 was slightly lower, increasing from 0.15 to 0.75 with increasing translational kinetic energy from 1.3 to 10.5 kJ/mol. The form of the increase with kinetic energy was explained by tunnelling through a low activation barrier, accounting as well for the high dissociation probability at low kinetic energies. The dissociative sticking probability decreased with hydrogen or deuterium adatom coverage at all energies. The decline in sticking probability with hydrogen coverage was fit to a s(theta) = s 0 (1 - a theta)/sup n/ functional form. From this relationship it was deduced that hydrogen adatoms block only single sites and that four vacant sites are needed for dissociation. The dissociative sticking probability for H 2 declined precipitously from 0.77 to 0.16 with oxygen adatom coverage from 0 to 5% of a monolayer at a translational energy of 9.6 kJ.mol. 36 references, 8 figures

  16. Adsorption of hydrogen sulfide gas on several synthetic zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Fukui, T; Ise, Y; Boki, K; Tanada, S

    1974-07-01

    Ten kinds of synthetic zeolites were tested to determine the most suitable adsorbent for H/sub 2/S gas removal by a dry process. Specific surface area with argon gas and H/sub 2/S gas, surface pH, and thermodynamic data of adsorbents were measured. The amounts of H/sub 2/S gas adsorbed on synthetic zeolite adsorbents were affected in terms of the pore sizes of the adsorbents rather than the surface pH and the thermodynamic factors. The adsorbents No. 3, No. 7, and No. 8 showed higher adsorption of H/sub 2/S than the other adsorbents and were the most suitable for practical purposes.

  17. Hydrogen production from food wastes and gas post-treatment by CO2 adsorption

    International Nuclear Information System (INIS)

    Redondas, V.; Gómez, X.; García, S.; Pevida, C.; Rubiera, F.; Morán, A.; Pis, J.J.

    2012-01-01

    Highlights: ► The dark fermentation process of food wastes was studied over an extended period. ► Decreasing the HRT of the process negatively affected the specific gas production. ► Adsorption of CO 2 was successfully attained using a biomass type activated carbon. ► H 2 concentration in the range of 85–95% was obtained for the treated gas-stream. - Abstract: The production of H 2 by biological means, although still far from being a commercially viable proposition, offers great promise for the future. Purification of the biogas obtained may lead to the production of highly concentrated H 2 streams appropriate for industrial application. This research work evaluates the dark fermentation of food wastes and assesses the possibility of adsorbing CO 2 from the gas stream by means of a low cost biomass-based adsorbent. The reactor used was a completely stirred tank reactor run at different hydraulic retention times (HRTs) while the concentration of solids of the feeding stream was kept constant. The results obtained demonstrate that the H 2 yields from the fermentation of food wastes were affected by modifications in the hydraulic retention time (HRT) due to incomplete hydrolysis. The decrease in the duration of fermentation had a negative effect on the conversion of the substrate into soluble products. This resulted in a lower amount of soluble substrate being available for metabolisation by H 2 producing microflora leading to a reduction in specific H 2 production. Adsorption of CO 2 from a gas stream generated from the dark fermentation process was successfully carried out. The data obtained demonstrate that the column filled with biomass-derived activated carbon resulted in a high degree of hydrogen purification. Co-adsorption of H 2 S onto the activated carbon also took place, there being no evidence of H 2 S present in the bio-H 2 exiting the column. Nevertheless, the concentration of H 2 S was very low, and this co-adsorption did not affect the CO 2

  18. Green Hydrogen Production from Raw Biogas: A Techno-Economic Investigation of Conventional Processes Using Pressure Swing Adsorption Unit

    Directory of Open Access Journals (Sweden)

    Gioele Di Marcoberardino

    2018-02-01

    Full Text Available This paper discusses the techno-economic assessment of hydrogen production from biogas with conventional systems. The work is part of the European project BIONICO, whose purpose is to develop and test a membrane reactor (MR for hydrogen production from biogas. Within the BIONICO project, steam reforming (SR and autothermal reforming (ATR, have been identified as well-known technologies for hydrogen production from biogas. Two biogases were examined: one produced by landfill and the other one by anaerobic digester. The purification unit required in the conventional plants has been studied and modeled in detail, using Aspen Adsorption. A pressure swing adsorption system (PSA with two and four beds and a vacuum PSA (VPSA made of four beds are compared. VPSA operates at sub-atmospheric pressure, thus increasing the recovery: results of the simulations show that the performances strongly depend on the design choices and on the gas feeding the purification unit. The best purity and recovery values were obtained with the VPSA system, which achieves a recovery between 50% and 60% at a vacuum pressure of 0.1 bar and a hydrogen purity of 99.999%. The SR and ATR plants were designed in Aspen Plus, integrating the studied VPSA model, and analyzing the behavior of the systems at the variation of the pressure and the type of input biogas. The SR system achieves a maximum efficiency, calculated on the LHV, of 52% at 12 bar, while the ATR of 28% at 18 bar. The economic analysis determined a hydrogen production cost of around 5 €/kg of hydrogen for the SR case.

  19. Simulation of oxygen-steam gasification with CO{sub 2} adsorption for hydrogen production from empty fruit bunch

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, M.M.; Inayat, A.; Yusup, S.; Sabil, K.M. [Universiti Teknologi Petronas, Bandar Seri Iskandar, Tronoh (Malaysia). Center of Biofuel and Biochemical, Green Technology Mission Oriented Research

    2011-07-01

    The world is facing a critical situation in which fossil fuel reservoir is depleting while the demand for energy is increasing worldwide. Scientists globally have shifted their effort towards developing alternative sustainable fuels and quite a number of technologies have been discovered. One potential alternative solution is to produce energy from hydrogen as its energy content per kilogram is three times larger than that of gasoline. The combustion of hydrogen produces water instead of greenhouse gases, along with energy, making hydrogen even more attractive as a clean fuel. Current study focuses on the process development of hydrogen production via gasification of Empty Fruit Bunch (EFB) with in-situ adsorption of CO{sub 2} based on equilibrium modeling approach. The process flowsheet simulation is performed using iCON, PETRONAS process simulation software. This work investigates the influence of the temperature within the range of 600 to 1000 C and steam/biomass ratio between 0.1 and 1.0 on the hydrogen yield and product gas composition. The importance of different reactions involved in the system is also discussed. Using the simulation, the optimal operating conditions are predicted to be at 800 C and steam/biomass ratio of 0.6. Hydrogen yield of 149g kg{sup -1} of EFB can be obtained at 1000 C. The preliminary economic potential per annum of the oxygen-steam gasification system coupled with in situ CO{sub 2} adsorption is RM 6.64 x 10{sup 6} or approximately USD 2 x 10{sup 6}.

  20. Nanotube Adsorption for the Capture and Re-liquefaction of Hydrogen Biol-Off During Tanker Transfer Operations, Phase I

    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...

  1. Hydrogen adsorption-mediated synthesis of concave Pt nanocubes and their enhanced electrocatalytic activity

    Science.gov (United States)

    Lu, Bang-An; Du, Jia-Huan; Sheng, Tian; Tian, Na; Xiao, Jing; Liu, Li; Xu, Bin-Bin; Zhou, Zhi-You; Sun, Shi-Gang

    2016-06-01

    Concave nanocubes are enclosed by high-index facets and have negative curvature; they are expected to have enhanced reactivity, as compared to nanocubes with flat surfaces. Herein, we propose and demonstrate a new strategy for the synthesis of concave Pt nanocubes with {hk0} high-index facets, by using a hydrogen adsorption-mediated electrochemical square-wave potential method. It was found that Pt atoms prefer to deposit on edge sites rather than terrace sites on Pt surfaces with intensive hydrogen adsorption, resulting in the formation of concave structures. The as-prepared concave Pt nanocubes exhibit enhanced catalytic activity and stability towards oxidation of ethanol and formic acid in acidic solutions, compared to commercial Pt/C catalysts.Concave nanocubes are enclosed by high-index facets and have negative curvature; they are expected to have enhanced reactivity, as compared to nanocubes with flat surfaces. Herein, we propose and demonstrate a new strategy for the synthesis of concave Pt nanocubes with {hk0} high-index facets, by using a hydrogen adsorption-mediated electrochemical square-wave potential method. It was found that Pt atoms prefer to deposit on edge sites rather than terrace sites on Pt surfaces with intensive hydrogen adsorption, resulting in the formation of concave structures. The as-prepared concave Pt nanocubes exhibit enhanced catalytic activity and stability towards oxidation of ethanol and formic acid in acidic solutions, compared to commercial Pt/C catalysts. Electronic supplementary information (ESI) available: Details of DFT calculation, SEM images of concave Pt nanocubes, mass activity and stability characterization of the catalysts. See DOI: 10.1039/c6nr02349e

  2. 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.

  3. Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Lei, Huaping; Wang, Caizhuang; Yao, Yongxin; Hupalo, Myron [Ames Laboratory, USDOE, Ames, Iowa 50011 (United States); Wang, Yangang [Ames Laboratory, USDOE, Ames, Iowa 50011 (United States); Supercomputing Center of Computer Network Information Center, CAS, Beijing 100190 (China); McDougall, Dan; Tringides, Michael; Ho, Kaiming [Ames Laboratory, USDOE, Ames, Iowa 50011 (United States); Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)

    2013-12-14

    The adsorption, diffusion, and molecular dissociation of hydrogen on the biaxially strained Mg (0001) surface have been systematically investigated by the first principle calculations based on density functional theory. When the strain changes from the compressive to tensile state, the adsorption energy of H atom linearly increases while its diffusion barrier linearly decreases oppositely. The dissociation barrier of H{sub 2} molecule linearly reduces in the tensile strain region. Through the chemical bonding analysis including the charge density difference, the projected density of states and the Mulliken population, the mechanism of the strain effect on the adsorption of H atom and the dissociation of H{sub 2} molecule has been elucidated by an s-p charge transfer model. With the reduction of the orbital overlap between the surface Mg atoms upon the lattice expansion, the charge transfers from p to s states of Mg atoms, which enhances the hybridization of H s and Mg s orbitals. Therefore, the bonding interaction of H with Mg surface is strengthened and then the atomic diffusion and molecular dissociation barriers of hydrogen decrease accordingly. Our works will be helpful to understand and to estimate the influence of the lattice deformation on the performance of Mg-containing hydrogen storage materials.

  4. 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.

  5. 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)

  6. 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)

  7. Adsorption on smooth electrodes: A radiotracer study

    International Nuclear Information System (INIS)

    Rice-Jackson, L.M.

    1990-01-01

    Adsorption on solids is a complicated process and in most cases, occurs as the early stage of other more complicated processes, i.e. chemical reactions, electrooxidation, electroreduction. The research reported here combines the electroanalytical method, cyclic voltammetry, and the use of radio-labeled isotopes, soft beta emitters, to study adsorption processes at smooth electrodes. The in-situ radiotracer method is highly anion (molecule) specific and provides information on the structure and composition of the electric double layer. The emphasis of this research was on studying adsorption processes at smooth electrodes of copper, gold, and platinum. The application of the radiotracer method to these smooth surfaces have led to direct in-situ measurements from which surface coverage was determined; anions and molecules were identified; and weak interactions of adsorbates with the surface of the electrodes were readily monitored. 179 refs

  8. Water on TiO2 studied by work function change: adsorption in cycles

    International Nuclear Information System (INIS)

    Bundaleski, Nenad; Silva, Ana G; Jean-Shaw, Bobbie; Teodoro, Orlando; Moutinho, Augusto

    2013-01-01

    The nature of water adsorption on TiO 2 (110) rutile surface attracts a lot of attention for quite some time. In spite of the considerable experimental and theoretical efforts a lot of details remain unclear. We have been using work function study to follow the adsorption of water on TiO 2 at room temperature, and interpreted the results in terms of fast dissociative adsorption on bridging oxygen vacancies (BOV) and much slower non-dissociative adsorption on Ti 5f rows. Additionally, we concluded that water from Ti 5f rows efficiently desorbs at room temperature which is not the case for BOV adsorption sites. Here we propose a novel experimental approach which consists of monitoring in real-time the work function change during cycles of water adsorption. Since desorption at BOVs does not take place at room temperature, this method allows us to resolve the adsorption dynamics on the two adsorption sites. The first results changed our understanding of the phenomenon: we show that both, adsorption on BOVs and Ti 5f are both very fast. Additionally, slow exponential decay of the work function is observed, which is not directly related to water adsorption. The possible explanation of the third slow contribution could be related to the migration of hydrogen atoms along the bridging oxygen rows.

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

    Science.gov (United States)

    Iyikanat, Fadil; Kandemir, Ali; Bacaksiz, Cihan; Sahin, Hasan

    2017-01-01

    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.

  10. 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.

  11. 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.

  12. Doped phosphorene for hydrogen capture: A DFT study

    Science.gov (United States)

    Zhang, Hong-ping; Hu, Wei; Du, Aijun; Lu, Xiong; Zhang, Ya-ping; Zhou, Jian; Lin, Xiaoyan; Tang, Youhong

    2018-03-01

    Hydrogen capture and storage is the core of hydrogen energy application. With its high specific surface area, direct bandgap, and variety of potential applications, phosphorene has attracted much research interest. In this study, density functional theory (DFT) is utilized to study the interactions between doped phosphorenes and hydrogen molecules. The effects of different dopants and metallic or nonmetallic atoms on phosphorene/hydrogen interactions is systematically studied by adsorption energy, electron density difference, partial density of states analysis, and Hirshfeld population. Our results indicate that the metallic dopants Pt, Co, and Ni can help to improve the hydrogen capture ability of phosphorene, whereas the nonmetallic dopants have no effect on it. Among the various metallic dopants, Pt performs very differently, such that it can help to dissociate H2 on phosphorene. Specified doped phosphorene could be a promising candidate for hydrogen storage, with behaviors superior to those of intrinsic graphene sheet.

  13. Adsorption of hydrogen isotopes by metals in non-equilibrium conditions

    International Nuclear Information System (INIS)

    Livshits, A.I.; Notkin, M.E.; Pustovojt, Yu.M.

    1982-01-01

    To study the interaction of thermonuclear plasma and additions with metallic walls, nonequilibrium system of thermal atomary hydrogen - ''cold'' (300-1100 K) metal is experimentally investigated. Atomary hydrogen was feeded to samples of Ni and Pd in the shape of atomic beam, coming into vacuum from high-frequency gaseous discharge. It is shown that hydrogen solubility under nonequilibrium conditions increases with surface passivation (contamination); in this case it surpasses equilibrium solubility by value orders. Nickel and iron dissolve more hydrogen than palladium at a certain state of surface ( passivation) and gas (atomary hydrogen). The sign of the temperature dependence of hydrogen solubility in passivated N 1 and Fe changes when alterating molecular hydrogen by atomary hydrogen

  14. Adsorption studies of iron(III)

    Indian Academy of Sciences (India)

    Adsorption of ferric ions by chitin was studied by the batch equilibration method. The influence of particle size and dosage of the adsorbant, contact time, initial concentration of the adsorbate and temperature were experimentally verified. The effect of anions like chloride, nitrate and sulphate and also of cations like zinc, ...

  15. Graphene on metal surfaces and its hydrogen adsorption

    DEFF Research Database (Denmark)

    Andersen, Mie; Hornekær, L.; Hammer, B.

    2012-01-01

    The interaction of graphene with various metal surfaces is investigated using density functional theory and the meta-generalized gradient approximation (MGGA) M06-L functional. We demonstrate that this method is of comparable accuracy to the random-phase approximation (RPA). With M06-L we study...... large systems inaccessible to RPA with H adsorbed on graphene on a selected strongly (Ni) and a selected weakly (Pt) interacting substrate. Very stable graphane-like clusters, where every other C atom binds to a H atom above and every other to a metal atom below, are found on both substrates...

  16. Study on Shale Adsorption Equation Based on Monolayer Adsorption, Multilayer Adsorption, and Capillary Condensation

    OpenAIRE

    Chen, Qing; Tian, Yuanyuan; Li, Peng; Yan, Changhui; Pang, Yu; Zheng, Li; Deng, Hucheng; Zhou, Wen; Meng, Xianghao

    2017-01-01

    Shale gas is an effective gas resource all over the world. The evaluation of pore structure plays a critical role in exploring shale gas efficiently. Nitrogen adsorption experiment is one of the significant approaches to analyze pore size structure of shale. Shale is extremely heterogeneous due to component diversity and structure complexity. Therefore, adsorption isotherms for homogeneous adsorbents and empirical isotherms may not apply to shale. The shape of adsorption-desorption curve indi...

  17. Spectroscopic studies of hydrogen collisions

    International Nuclear Information System (INIS)

    Kielkopf, J.

    1991-01-01

    Low energy collisions involving neutral excited states of hydrogen are being studied with vacuum ultraviolet spectroscopy. Atomic hydrogen is generated by focusing an energetic pulse of ArF, KrF, or YAG laser light into a cell of molecular hydrogen, where a plasma is created near the focal point. The H 2 molecules in and near this region are dissociated, and the cooling atomic hydrogen gas is examined with laser and dispersive optical spectroscopy. In related experiments, we are also investigating neutral H + O and H + metal - atom collisions in these laser-generated plasmas

  18. Theoretical study of cisplatin adsorption on silica

    Energy Technology Data Exchange (ETDEWEB)

    Simonetti, S., E-mail: ssimonet@uns.edu.ar [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina); Departamentos de Ciencias Basicas e Ingenieria Mecanica, Universidad Tecnologica Nacional, 11 de Abril 461, 8000 Bahia Blanca (Argentina); Company, A. Diaz; Brizuela, G.; Juan, A. [Departamento de Fisica and IFISUR, Universidad Nacional del Sur-CONICET, Av. Alem 1253, 8000 Bahia Blanca (Argentina)

    2011-11-15

    The adsorption of cisplatin and its complexes, cis-[PtCl(NH{sub 3}){sub 2}]{sup +} and cis-[Pt(NH{sub 3}){sub 2}]{sup 2+}, on a SiO{sub 2}(1 1 1) hydrated surface has been studied by the Atom Superposition and Electron Delocalization method. The adiabatic energy curves for the adsorption of the drug and its products on the delivery system were considered. The electronic structure and bonding analysis were also performed. The molecule-surface interactions are formed at expenses of the OH surface bonds. The more important interactions are the Cl-H bond for cis-[PtCl{sub 2}(NH{sub 3}){sub 2}] and cis-[PtCl(NH{sub 3}){sub 2}]{sup +} adsorptions, and the Pt-O interaction for cis-[Pt(NH{sub 3}){sub 2}]{sup 2+} adsorption. The Cl p orbitals and Pt s, p y d orbitals of the molecule and its complexes, and the s H orbital and, the s and p orbitals of the O atoms of the hydrated surface are the main contribution to the surface bonds.

  19. 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 OBOR OECD: Chemical process engineering Impact factor: 2.051, year: 2016

  20. Theoretical study of molecular hydrogen and spiltover hydrogen storage on two-dimensional covalent-organic frameworks

    International Nuclear Information System (INIS)

    Liu Xiu-Ying; He Jie; Yu Jing-Xin; Fan Zhi-Qin; Li Zheng-Xin

    2014-01-01

    Molecular hydrogen and spiltover hydrogen storages on five two-dimensional (2D) covalent-organic frameworks (COFs) (PPy-COF, TP-COF, BTP-COF, COF-18 Å, and HHTP-DPB COF) are investigated using the grand canonical Monte Carlo (GCMC) simulations and the density functional theory (DFT), respectively. The GCMC simulated results show that HHTP-DPB COF has the best performance for hydrogen storage, followed by BTP-COF, TP-COF, COF-18 Å, and PPy-COF. However, their adsorption amounts at room temperature are all too low to meet the uptake target set by US Department of Energy (US-DOE) and enable practical applications. The effects of pore size, surface area, and isosteric heat of hydrogen on adsorption amount are considered, which indicate that these three factors are all the important factors for determining the H 2 adsorption amount. The chemisorptions of spiltover hydrogen atoms on these five COFs represented by the cluster models are investigated using the DFT method. The saturation cluster models are constructed by considering all possible adsorption sites for these cluster models. The average binding energy of a hydrogen atom and the saturation hydrogen storage density are calculated. The large average binding energy indicates that the spillover process may proceed smoothly and reversibly. The saturation hydrogen storage density is much larger than the physisorption uptake of H 2 molecules at 298 K and 100 bar (1 bar = 10 5 Pa), and is close to or exceeds the 2010 US-DOE target of 6 wt% for hydrogen storage. This suggests that the hydrogen storage capacities of these COFs by spillover may be significantly enhanced. Thus 2D COFs studied in this paper are suitable hydrogen storage media by spillover

  1. Novel alternating polymer adsorption/surface activation self-assembled film based on hydrogen bond

    Energy Technology Data Exchange (ETDEWEB)

    Zhang Yongjun; Yang Shuguang; Guan Ying; Miao Xiaopeng; Cao Weixiao; Xu Jian

    2003-08-01

    By combining hydrogen bonding layer-by-layer self-assembly and the stepwise chemisorption method, a new alternating polymer adsorption/surface activation self-assembly method was developed. First a layer of diphenylamine-4-diazonium-formaldehyde resin (diazo resin or DR) is deposited on a substrate. In the following surface activation step, the diazonium groups on the surface couple with resorcin in the outside solution. The deposition of another layer of DR is feasible due to the formation of hydrogen bond between the diazonium group of DR and the hydroxy group of the resorcin moieties. The resulting film is photosensitive. After UV irradiation, the film becomes very stable towards polar organic solvents.

  2. Semiempirical quantum model approach for hydrogen adsorption in ZrNi alloys

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Bin-Hao, E-mail: binhao17@gmail.com [Department of Energy Application Engineering, Far East University, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China); Huang, Chien-Chung [Department of Hydrogen Energy and Fuel Cells, Green Energy and Eco-Technology Center, ITRI, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China); Yeh, Yen-Lian; Jang, Ming-Jyi [Department of Automation and Control Engineering, Far East University, No. 49, Zhonghua Rd., Xinshi Dist., Tainan City 74448, Taiwan, ROC (China)

    2013-12-15

    Highlights: •The hydrogen diffusion behavior in solid ZrNi alloy performs clearly by MD. •Shear and Young’s modulus agree with the experiment study very well. •Current model can apply to hydrogen-tech material development. -- Abstract: Hydrogen storage is an important topic because of its relevance to the future energy economy. Hydrogen diffusivity in materials plays an important role in hydrogen technology both for hydrogen separation and hydrogen storage. To clarify the mechanism of the rate-controlling step, diffusion mechanism of hydrogen in metallic materials is studied by molecular dynamics method. This study performs semi-empirical-quantum molecular dynamic simulations in order to clarify hydrogen atom diffusion behavior in ZrNi alloys materials. We investigate the mechanical properties change associated with temperature variation for ZrNi base alloys and also consider the influence of materials micro-structure change of hydrogen diffusion. Finally, current work presents a theoretically prediction of dynamical diffusion coefficient to compare diffusion kinetics of crystalline and amorphous structure.

  3. 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, Au 2 H + , prevents its dissociation and allows for adsorption of CO. Reaction kinetics are measured by employing a radio frequency ion trap, where Au 2 + and CO interact for a given reaction time. The effect of a hydrogen atom is evaluated by comparing reaction rate constants measured for Au 2 + and Au 2 H + . The theoretical results for the adsorption of CO molecules and their reaction characteristics with Au 2 + and Au 2 H + are found to agree with the experimental findings. The joint investigations provide insights into hydrogen atom adsorption effects and consequent reaction mechanisms.

  4. Adsorption of Hydrogen and Potassium on GaAs(110) Studied by Time-of-Flight Scattering and Recoiling Spectrometry; Espectrometria de Iones Aplicada al Estudio de la Adsorcion de H y K en GaAs(110)

    Energy Technology Data Exchange (ETDEWEB)

    Gayone, J E [Comision Nacional de Energia Atomica, Centro Atomico Bariloche (Argentina)

    2000-07-01

    We study the adsorption of H and K on a GaAs(ll0) surface by Time-of-Flight Ion-Scattering (ISS) and Direct Recoiling (DRS) Spectrometry. The method for cleaning and preparation of the surface consists on cycles of grazing bombardment with 20 keV Ar+ combined with annealing. Since this is the first time that this method is applied to a semiconductor surface, the crystallographic structure of the grazing ion bombarded surface is first characterized by ISS and DRS. The variations of the projectile scattered intensity as a function of the incident and azimuthal angles are interpreted in terms of calculated shadowing and focusing effects. The crystallographic structure of the GaAs(ll0) surface prepared by this method presents the surface relaxation observed for cleaved surfaces. The adsorption of H on GaAs(ll0) is studied as a function of the H{sub 2} exposure and the surface temperature.The behavior of the intensity of projectiles scattered from the first two As and Ga layers is consistent with a process of unrelaxation towards the ideal surface termination upon H adsorption. We have determined that for exposures of 1000 L and 2000 L the AsI-GaI splitting corresponding to the unrelaxed surface is reduced to {delta}Z = (0.0 n 0.08) A, as it should be expected for the bulk terminated surface. In addition, the fraction of the surface remaining relaxed as in the clean surface decreases strongly with the H{sub 2} exposure. The H atoms adsorbed on the surface can be detected as recoils produced in quasi-single collisions allowing the study of the adsorption kinetics. The variations of the H recoil intensity with the exposure show that the sticking coefficient changes strongly with the H coverage since the beginning the adsorption. Above {approx} 500 L, the adsorption kinetics deviates from the initial behavior and the sticking coefficient becomes almost constant and small. The simultaneous measurements of the H coverage (with DRS) and the changes in the atomic structure

  5. 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.

  6. Adsorption isotherm special study. Final report

    International Nuclear Information System (INIS)

    1993-05-01

    The study was designed to identify methods to determine adsorption applicable to Uranium Mill Tailings Remedial Action (UMTRA) Project sites, and to determine how changes in aquifer conditions affect metal adsorption, resulting retardation factors, and estimated contaminant migration rates. EPA and ASTM procedures were used to estimate sediment sorption of U, As, and Mo under varying groundwater geochemical conditions. Aquifer matrix materials from three distinct locations at the DOE UMTRA Project site in Rifle, CO, were used as the adsorbents under different pH conditions; these conditions stimulated geochemical environments under the tailings, near the tailings, and downgradient from the tailings. Grain size, total surface area, bulk and clay mineralogy, and petrography of the sediments were characterized. U and Mo yielded linear isotherms, while As had nonlinear ones. U and Mo were adsorbed strongly on sediments acidified to levels similar to tailings leachate. Changes in pH had much less effect on As adsorption. Mo was adsorbed very little at pH 7-7.3, U was weakly sorbed, and As was moderately sorbed. Velocities were estimated for metal transport at different pHs. Results show that the aquifer materials must be characterized to estimate metal transport velocities in aquifers and to develop groundwater restoration strategies for the UMTRA project

  7. Theoretical study of adsorption of lithium atom on carbon nanotube

    OpenAIRE

    Senami, Masato; Ikeda, Yuji; Fukushima, Akinori; Tachibana, Akitomo

    2011-01-01

    We investigate the adsorption of lithium atoms on the surface of the (12, 0) single wall carbon nanotube (SWCNT) by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsiv...

  8. Adsorption dynamics and equilibrium studies of Zn (II)

    Indian Academy of Sciences (India)

    Batch equilibration studies are conducted to determine the nature of adsorption of zinc (II) over chitosan. The factors affecting the adsorption process like particle size, contact time, dosage, pH, effects of chloride and nitrate are identified. The influence of temperature and co-ions on the adsorption process is verified.

  9. Equilibrium and kinetics studies of metal ion adsorption on dyed ...

    African Journals Online (AJOL)

    Batch equilibration studies were conducted to determine the nature of adsorption of Zn (II) and Cu (II) onto dyed coconut pollens. The nature of adsorption of metal ions was explained using the Langmuir equation. The calculated values of equilibrium parameter indicated favourable adsorption by the adsorbents. Also the ...

  10. Probing the structure, stability and hydrogen adsorption of lithium functionalized isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by density functional theory.

    Science.gov (United States)

    Venkataramanan, Natarajan Sathiyamoorthy; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2009-04-14

    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.

  11. 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.

  12. A DFT study on benzene adsorption over tungsten sulfides: surface model and adsorption geometries

    NARCIS (Netherlands)

    Koide, R.; Hensen, E.J.M.; Paul, J.F.; Cristol, S.; Payen, E.; Nakamura, H.; Santen, van R.A.

    2007-01-01

    Benzene adsorption on a WS2(100) surface was studied by ab initio periodic DFT computations. Benzene adsorption is facile on the bridge site of the bare W edge via ¿2 or ¿3 coordination. Taking into account the stable configuration at the W edge under typical hydrotreating reaction conditions (623

  13. 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.

  14. Prediction of hydrogen storage on Y-decorated graphene: A density functional theory study

    International Nuclear Information System (INIS)

    Liu, Wenbo; Liu, Yang; Wang, Rongguo

    2014-01-01

    Highlight: • Rare earth metal Y has an excellent performance on hydrogen storage. • After decoration, each Y can attach six hydrogen molecules without dissociation. • The Y atoms disperse uniformly and stably on B/graphene. • The enhancement of H binding is caused by hybridization and electrostatic attraction. - Abstract: Yttrium decorated graphene has been investigated as a potential carrier for high density hydrogen storage. The adsorption energy and optimized geometry for yttrium on pristine and boron doped graphene have been studied by DFT calculations. The clustering and stability of isolated yttrium atoms on graphene has also been considered. For yttrium decorated boron doped graphene, each yttrium can attach six hydrogen molecules with average adsorption energy of −0.568 eV per hydrogen molecule and the hydrogen storage capacity of this material is 5.78 wt.%, indicating yttrium decorated boron doped graphene as a promising hydrogen storage candidate

  15. On the problem of low-temperature air adsorption studies by the volume method

    International Nuclear Information System (INIS)

    Gur'yanov, V.V.; Gashin, V.M.; Shcherbakov, V.P.; Misin, M.S.; Sizova, G.P.

    1975-01-01

    The properties of a porous structure and the adsorption of a series of carbon adsorbents at 77 K were studied. It was shown that isotherms may be constructed within the framework of the theory of volume filling only for a degree of filling of theta>20.5. Deviations from theoretical curves are observed with practically no accumulation in the high-vacuum equipment of carbon-adsorbed helium, hydrogen, and neon. Therefore the initial parts of the air-adsorption isotherm at 77 K may not be used for characterizing the adsorption properties and parameters of the porous structure of a microporous adsorbent. The effect of adsorbent microporosity on the adsorption isotherm begins to appear only when the pressure of the poorly sorbed components of the air is less than the total pressure of the nitrogen and oxygen

  16. Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

    Science.gov (United States)

    Majidi, R.; Karami, A. R.

    2014-05-01

    We have studied the effect of nitrotyrosine on electronic properties of different single-wall carbon nanotubes by density functional theory. Optimal adsorption configurations of nitrotyrosine adsorbed on carbon nanotube have been determined by calculation of adsorption energy. Adsorption energies indicate that nitrotyrosine is chemisorbed on carbon nanotubes. It is found that the nitrotyrosine adsorption modifies the electronic properties of the semiconducting carbon nanotubes significantly and these nanotubes become n-type semiconductors, while the effect of nitrotyrosine on metallic carbon nanotubes is not considerable and these nanotubes remain metallic. Results clarify sensitivity of carbon nanotubes to nitrotyrosine adsorption and suggest the possibility of using carbon nanotubes as biosensor for nitrotyrosine detection.

  17. 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...

  18. Adsorption and activation of methane and methanol on Pt(100) surface: a density functional study

    International Nuclear Information System (INIS)

    Moussounda, P.S.

    2006-11-01

    The activation of methane (CH 4 ) and methanol (CH 3 OH) on Pt(100) surface has been investigated using density functional theory calculations based on plane-wave basis and pseudo-potential. We optimised CH 4 /Pt(100) system. The calculated adsorption energies over the top, bridge and hollow sites are small, weakly dependent on the molecular orientation. The nature of the CH 4 -Pt interaction was examined through the electronic structure changes. The adsorption of methyl (CH 3 ) and hydrogen (H) and the co-adsorption of CH 3 +H were also calculated. From these results, we examined the dissociation of CH 4 to CH 3 +H, and the activation energies found are in good agreement with the experimental and theoretical values. The activation of CH 3 OH/Pt(100) has been studied. All the sites have almost the same adsorption energy. The adsorption of oxygen (O) and the co-adsorption of CH 4 and O were also examined. In addition, the formation of CH 3 OH assuming a one-step mechanism step via the co-adsorption of CH 4 +O has been studied and the barrier height was found to be high. (authors)

  19. New template for metal decoration and hydrogen adsorption on graphene-like C3N4

    International Nuclear Information System (INIS)

    Zhang Yi; Sun Hong; Chen Changfeng

    2009-01-01

    From density functional theory calculations we identify a graphene-like C 3 N 4 (g-C 3 N 4 ) as an excellent template for stable and well dispersed decoration of alkali (Li) and 3d transition metal (TM) atoms. The porous sites of g-C 3 N 4 accommodate excessive N lone-pair electrons and promote hybridization between the orbitals of N and the metal atoms. The most stable TM decorations (Ti and Sc) on g-C 3 N 4 exhibit high capacities of hydrogen adsorption with binding energies suitable for mobile applications. These metal decorated g-C 3 N 4 may also prove useful in catalytic and sensing applications for their unique nanoscale structural features unavailable in conventional nano-clusters.

  20. Techno-economic assessment of biogas plant upgrading by adsorption of hydrogen sulfide on treated sewage–sludge

    International Nuclear Information System (INIS)

    Aguilera, P.G.; Gutiérrez Ortiz, F.J.

    2016-01-01

    Highlights: • Three processes were considered: desulfurization by adsorption, in-situ sorbent regeneration and its production. • The steam for regeneration was studied considering it as a bought external utility and as an in-situ produced utility. • From the cash flow analysis, the cost of the overall desulfurization process was between 2.5 and 4.0 c€/Nm"3. • A sensitivity analysis was carried out to consider the uncertainty of the methodology. • The competitiveness of the technology seems to be promising versus other biogas H_2S removal technologies. - Abstract: Biogas plant upgrading by adsorption of hydrogen sulfide on treated sewage–sludge was techno-economically assessed. Three different processes were included in the study: the desulfurization of biogas by adsorption, the in-situ regeneration of the adsorbent and its production from sewage-sludge. Biogas plant upgrading was performed for a flow rate of 1000 Nm"3/h of biogas with a H_2S concentration of 2000 ppmv and a breakthrough concentration of 200 ppmv, which is the technical limit value for internal combustion engines. The cost due to the steam required for the in-situ regeneration was evaluated in two different scenarios: as a bought external utility and as an in-situ produced utility, installing an electric or a biogas steam boiler. According to the cash flow analysis carried out, all the options require a similar minimum selling price for the upgraded biogas (about 0.27–0.29 €/Nm"3), with a cost of the overall desulfurization process between 2.5 and 4.0 c€/Nm"3.

  1. 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.

  2. 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

    International Nuclear Information System (INIS)

    Ahmed, Imteaz; Jhung, Sung Hwa

    2016-01-01

    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Faye, Omar, E-mail: omf071@mail.usask.ca [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9 Saskatchewan (Canada); Department of Condensed Matter Physics, Cheikh Anta Diop University, Dakar (Senegal); Szpunar, Jerzy A; Szpunar, Barbara [Department of Mechanical Engineering, College of Engineering, University of Saskatchewan, 57 Campus Drive, Saskatoon, S7N 5A9 Saskatchewan (Canada); Beye, Aboubaker Chedikh [Department of Condensed Matter Physics, Cheikh Anta Diop University, Dakar (Senegal)

    2017-01-15

    Highlights: • H{sub 2} adsorption in single and double-sided Pd-G(3x3) and the effect of NH radical on graphene were studied. • Strong interaction of Pd and graphene in double-sided Pd-G(3x3) than that in the single-sided Pd-G(3x3). • The storage capacity was 3.622 wt% with a binding energy of 0.658 eV/H2. • The increase of NH radicals on Pd-G(3x3) enhanced the binding of Pd atoms on the graphene sheet. • We predicted that 2NH-dopant at the opposite site of Pd atoms prevents the desorption of Pd atom from graphene sheet. - Abstract: 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 H{sub 2} 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 H{sub 2} 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 H{sub 2} adsorption on Pd-functionalized graphene. Our calculations predicted that the addition of NH radicals on Pd-functionalized graphene enhance the binding of H{sub 2} molecules, which helps also to avoid the desorption of Pd(H{sub 2}){sub 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.

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

    International Nuclear Information System (INIS)

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

    2017-01-01

    Highlights: • H_2 adsorption in single and double-sided Pd-G(3x3) and the effect of NH radical on graphene were studied. • Strong interaction of Pd and graphene in double-sided Pd-G(3x3) than that in the single-sided Pd-G(3x3). • The storage capacity was 3.622 wt% with a binding energy of 0.658 eV/H2. • The increase of NH radicals on Pd-G(3x3) enhanced the binding of Pd atoms on the graphene sheet. • We predicted that 2NH-dopant at the opposite site of Pd atoms prevents the desorption of Pd atom from graphene sheet. - Abstract: 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 H_2 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 H_2 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 H_2 adsorption on Pd-functionalized graphene. Our calculations predicted that the addition of NH radicals on Pd-functionalized graphene enhance the binding of H_2 molecules, which helps also to avoid the desorption of Pd(H_2)_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.

  5. 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].

  6. Comparative study of hydrogen storage on metal doped mesoporous materials

    Science.gov (United States)

    Carraro, P. M.; Sapag, K.; Oliva, M. I.; Eimer, G. A.

    2018-06-01

    The hydrogen adsorption capacity of mesoporous materials MCM-41 modified with Co, Fe, Ti, Mg and Ni at 77 K and 10 bar was investigated. Various techniques including XRD, N2 adsorption and DRUV-vis were employed for the materials characterization. The results showed that a low nickel loading on MCM-41 support promoted the presence of hydrogen-favorable sites, increasing the hydrogen storage capacity.

  7. Adsorption Studies of Radish Leaf Powder

    Directory of Open Access Journals (Sweden)

    Ankita

    2016-01-01

    Full Text Available Radish leaves (Raphanus sativus powder fractions was subjected to moisture adsorption isotherms at different isothermal temperature conditions from 15-45°C with an equal interval of 10°C. The sorption data obtained in gravimetric static method under 0.11–0.90 water activity conditions were subjected for sorption isotherms and found to be typical sigmoid trend. Experimental data were assessed for the applicability in the prediction through sorption models fitting and found that Polynomial and GAB equations performed well over all fitted models in describing equilibrium moisture content – equilibrium relative humidity (EMC–ERH relationships for shelf stable dehydrated radish leaf powder, over the entire range of temperatures condition under study. The net isosteric heat of sorption, differential entropy and free energy were determined at different temperatures and their dependence was seen with respect to equilibrium moisture content.

  8. Study of Adsorption Mechanism of Congo Red on Graphene Oxide/PAMAM Nanocomposite

    Science.gov (United States)

    Rafi, Mohammad; Samiey, Babak; Cheng, Chil-Hung

    2018-01-01

    Graphene oxide/poly(amidoamine) (GO/PAMAM) nanocomposite adsorbed high quantities of congo red (CR) anionic dye in 0.1 M NaCl solution, with the maximum adsorption capacity of 198 mg·g−1. The kinetics and thermodynamics of adsorption were investigated to elucidate the effects of pH, temperature, shaking rate, ionic strength, and contact time. Kinetic data were analyzed by the KASRA model and the KASRA, ISO, and pore-diffusion equations. Adsorption adsorption isotherms were studied by the ARIAN model and the Henry, Langmuir, and Temkin equations. It was shown that adsorption sites of GO/PAMAM at experimental conditions were phenolic hydroxyl groups of GO sheets and terminal amine groups of PAMAM dendrimer. Analysis of kinetic data indicated that amine sites were located on the surface, and that hydroxyl sites were placed in the pores of adsorbent. CR molecules interacted with the adsorption sites via hydrogen bonds. The molecules were adsorbed firstly on the amine sites, and then on the internal hydroxyl sites. Adsorption kinetic parameters indicated that the interaction of CR to the –NH3+ sites was the rate-controlling step of adsorption of CR on this site and adsorption activation energies calculated for different parts of this step. On the other hand, kinetic parameters showed that the intraparticle diffusion was the rate-controlling step during the interaction of CR molecules to –OH sites and activation energy of this step was not calculable. Finally, the used GO/PAMAM was completely regenerated by using ethylenediamine. PMID:29587463

  9. Study of Adsorption Mechanism of Congo Red on Graphene Oxide/PAMAM Nanocomposite

    Directory of Open Access Journals (Sweden)

    Mohammad Rafi

    2018-03-01

    Full Text Available Graphene oxide/poly(amidoamine (GO/PAMAM nanocomposite adsorbed high quantities of congo red (CR anionic dye in 0.1 M NaCl solution, with the maximum adsorption capacity of 198 mg·g−1. The kinetics and thermodynamics of adsorption were investigated to elucidate the effects of pH, temperature, shaking rate, ionic strength, and contact time. Kinetic data were analyzed by the KASRA model and the KASRA, ISO, and pore-diffusion equations. Adsorption adsorption isotherms were studied by the ARIAN model and the Henry, Langmuir, and Temkin equations. It was shown that adsorption sites of GO/PAMAM at experimental conditions were phenolic hydroxyl groups of GO sheets and terminal amine groups of PAMAM dendrimer. Analysis of kinetic data indicated that amine sites were located on the surface, and that hydroxyl sites were placed in the pores of adsorbent. CR molecules interacted with the adsorption sites via hydrogen bonds. The molecules were adsorbed firstly on the amine sites, and then on the internal hydroxyl sites. Adsorption kinetic parameters indicated that the interaction of CR to the –NH3+ sites was the rate-controlling step of adsorption of CR on this site and adsorption activation energies calculated for different parts of this step. On the other hand, kinetic parameters showed that the intraparticle diffusion was the rate-controlling step during the interaction of CR molecules to –OH sites and activation energy of this step was not calculable. Finally, the used GO/PAMAM was completely regenerated by using ethylenediamine.

  10. 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.

  11. Studies of effects on determination of trace hydrogen in U-Nb alloy

    International Nuclear Information System (INIS)

    Zou Lexi; Li Yingqiu; Liu Jun; Wu Lunqiang; Qi Lianzhu; Bian Min

    2002-01-01

    The affecting factors for determination of trace hydrogen in U-Nb alloy are studied. The status of samples affects greatly the measured hydrogen content, which has the higher value for scrap sample than cylinder sample. The hydrogen content in cylinder is closer to real value in U-Nb alloy. The hydrogen in U-Nb alloy is mainly from surface adsorption. The results of hydrogen determined by vacuum thermal evolved method, in which the relative standard uncertainty is less than 28%, are in agreement with those by inert-gas fusion method

  12. Fundamentals of high pressure adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Y.P.; Zhou, L. [Tianjin University, Tianjin (China). High Pressure Adsorption Laboratory

    2009-12-15

    High-pressure adsorption attracts research interests following the world's attention to alternative fuels, and it exerts essential effect on the study of hydrogen/methane storage and the development of novel materials addressing to the storage. However, theoretical puzzles in high-pressure adsorption hindered the progress of application studies. Therefore, the present paper addresses the major theoretical problems that challenged researchers: i.e., how to model the isotherms with maximum observed in high-pressure adsorption; what is the adsorption mechanism at high pressures; how do we determine the quantity of absolute adsorption based on experimental data. Ideology and methods to tackle these problems are elucidated, which lead to new insights into the nature of high-pressure adsorption and progress in application studies, for example, in modeling multicomponent adsorption, hydrogen storage, natural gas storage, and coalbed methane enrichment, was achieved.

  13. Adsorption of guanidinium collectors on aluminosilicate minerals - a density functional study.

    Science.gov (United States)

    Nulakani, Naga Venkateswara Rao; Baskar, Prathab; Patra, Abhay Shankar; Subramanian, Venkatesan

    2015-10-07

    In this density functional theory based investigation, we have modelled and studied the adsorption behaviour of guanidinium cations and substituted (phenyl, methoxy phenyl, nitro phenyl and di-nitro phenyl) guanidinium cationic collectors on the basal surfaces of kaolinite and goethite. The adsorption behaviour is assessed in three different media, such as gas, explicit water and pH medium, to understand the affinity of GC collectors to the SiO4 tetrahedral and AlO6 octahedral surfaces of kaolinite. The tetrahedral siloxane surface possesses a larger binding affinity to GC collectors than the octahedral sites due to the presence of surface exposed oxygen atoms that are active in the intermolecular interactions. Furthermore, the inductive electronic effects of substituted guanidinium cations also play a key role in the adsorption mechanism. Highly positive cations result in a stronger electrostatic interaction and preferential adsorption with the kaolinite surfaces than low positive cations. Computed interaction energies and electron densities at the bond critical points suggest that the adsorption of guanidinium cations on the surfaces of kaolinite and goethite is due to the formation of intra/inter hydrogen bonding networks. Also, the electrostatic interaction favours the high adsorption ability of GC collectors in the pH medium than gas phase and water medium. The structures and energies of GC collectors pave an intuitive view for future experimental studies on mineral flotation.

  14. Hydrogen sulfide adsorption on activated carbon fiber. Tests on Parisian subway; Elimination du sulfure d'hydrogene par adsorption sur tissu de charbon actif. Essais sur site RATP

    Energy Technology Data Exchange (ETDEWEB)

    Bouzaza, A.; Marsteau, St.; Laplanche, A. [Ecole Nationale Superieure de Chimie, Lab. Chimie des Nuissances et Genie de l' Environnement - CNGE, 35 - Rennes (France); Garrot, B. [RATP, Dept. Environnement et Securite-Domaines d' Expertises de l' Environnement-Entite Qualite de l' Air, 75 - Paris (France)

    2003-06-01

    Hydrogen sulfide has an unpleasant odor and may cause damage to the electrical materials of the Parisian subway. The activated carbon has some intrinsic catalytic activity, so the removal of hydrogen sulfide is due to an adsorption-oxidation process. In a laboratory scale, some kinetic parameters were acquired, which allowed us to build up two dynamic reactors. These continuous reactors, equipped with activated carbon fibers, were tested on the Madeleine station of the Parisian subway. The feasibility of the elimination of H{sub 2}S by continuous adsorption-oxidation was confirmed. The relative humidity of the gas phase was found to play an important role in the performance of the elimination. The durability of the pilot tested was compatible with an industrial exploitation of the process. (authors)

  15. Theoretical study of adsorption of lithium atom on carbon nanotube

    Directory of Open Access Journals (Sweden)

    Masato Senami

    2011-12-01

    Full Text Available We investigate the adsorption of lithium atoms on the surface of the (12,0 single wall carbon nanotube (SWCNT by using ab initio quantum chemical calculations. The adsorption of one lithium atom on the inside of this SWCNT is favored compared to the outside. We check this feature by charge transfer and regional chemical potential density. The adsorption of multiple lithium atoms on the interior of the SWCNT is studied in terms of adsorption energy and charge transfer. We show that repulsive force between lithium atoms destabilizes a system for the large number of lithium atoms.

  16. A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size

    International Nuclear Information System (INIS)

    Kunaseth, Manaschai; Mudchimo, Tanabat; Namuangruk, Supawadee; Kungwan, Nawee; Promarak, Vinich; Jungsuttiwong, Siriporn

    2016-01-01

    Graphical abstract: The relationship between charge difference and adsorption strength demonstrates that charge migration from Pd_n-SDG to AsH_x significantly enhanced adsorption strength, the Pd_6 clusters doped SDG with a steep slope is recommended as a superior adsorbent material for AsH_3 removal from gas stream. - Highlights: • Pd atom and Pd clusters bind strongly onto the defective graphene surface. • Larger size of Pd cluster adsorbs arsine and its hydrogenated products stronger. • Order of adsorption strength on Pd_n doped graphene: As > AsH > AsH_2 > > AsH_3. • Charge migration characterizes the strong adsorption of AsH_2, AsH, and As. • Pd cluster doped graphene is thermodynamically preferable for arsine removal. - Abstract: In this study, we have investigated the size effects of palladium (Pd) doped single-vacancy defective graphene (SDG) surface to the adsorption of AsH_3 and its dehydrogenated products on Pd using density functional theory calculations. Here, Pd cluster binding study revealed that Pd_6 nanocluster bound strongest to the SDG surface, while adsorption of AsH_x (x = 0–3) on the most stable Pd_n doped SDG showed that dehydrogenated arsine compounds adsorbed onto the surface stronger than the pristine AsH_3 molecule. Charge analysis revealed that considerable amount of charge migration from Pd to dehydrogenated arsine molecules after adsorption may constitute strong adsorption for dehydrogenated arsine. In addition, study of thermodynamic pathways of AsH_3 dehydrogenation on Pd_n doped SDG adsorbents indicated that Pd cluster doping on SDG adsorbent tends to be thermodynamically favorable for AsH_3 decomposition than the single-Pd atom doped SDG. Hence, our study has indicated that Pd_6 clusters doped SDG is more advantageous as adsorbent material for AsH_3 removal.

  17. 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.

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

    International Nuclear Information System (INIS)

    Kostoglou, Nikolaos; Constantinides, Georgios; Charalambopoulou, Georgia; Steriotis, Theodore; Polychronopoulou, Kyriaki; Li, Yuanqing; Liao, Kin; Ryzhkov, Vladislav; Mitterer, Christian; Rebholz, Claus

    2015-01-01

    In the present work, a nanoporous (pore width ~ 0.7 nm) graphene-based sponge-like material with large surface area (~ 350 m"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_2, CO_2 and CH_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_2 (28–33 kJ/mol) and CH_4 (30–38 kJ/mol) were calculated using the Clausius–Clapeyron equation, while the CO_2/CH_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_2, CO_2 and CH_4 adsorption up to 1 bar • CO_2 over CH_4 gas selectivity estimated between 45 and 95 at 273 K using the IAST model

  19. Catalytic Hydrogenation of CO2 to Methanol: Study of Synergistic Effect on Adsorption Properties of CO2 and H2 in CuO/ZnO/ZrO2 System

    Directory of Open Access Journals (Sweden)

    Chunjie Huang

    2015-11-01

    Full Text Available A series of CuO/ZnO/ZrO2 (CZZ catalysts with different CuO/ZnO weight ratios have been synthesized by citrate method and tested in the catalytic hydrogenation of CO2 to methanol. Experimental results showed that the catalyst with the lowest CuO/ZnO weight ratio of 2/7 exhibited the best catalytic performance with a CO2 conversion of 32.9%, 45.8% methanol selectivity, and a process delivery of 193.9 gMeOH·kgcat−1·h−1. A synergetic effect is found by systematic temperature-programmed-desorption (TPD studies. Comparing with single and di-component systems, the interaction via different components in a CZZ system provides additional active sites to adsorb more H2 and CO2 in the low temperature range, resulting in higher weight time yield (WTY of methanol.

  20. Adsorption of alcohols and fatty acids onto hydrogenated (a-C:H) DLC coatings

    Science.gov (United States)

    Simič, R.; Kalin, M.; Kovač, J.; Jakša, G.

    2016-02-01

    Information about the interactions between lubricants and DLC coatings is scarce, despite there having been many studies over the years. In this investigation we used ToF-SIMS, XPS and contact-angle analyses to examine the adsorption ability and mechanisms with respect to two oiliness additives, i.e., hexadecanol and hexadecanoic acid, on an a-C:H coating. In addition, we analyzed the resistance of the adsorbed films to external influences like solvent cleaning. The results show that both molecules adsorb onto surface oxides and hydroxides present on the initial DLC surface and shield these structures with their hydrocarbon tails. This makes the surfaces less polar, which is manifested in a smaller polar component of the surface energy. We also showed that ultrasonic cleaning in heptane has no significant effect on the quantity of adsorbed molecules or on their chemical state. This not only shows the relatively strong adsorption of these molecules, but also provides useful information for future experimental work. Of the two examined molecules, the acid showed a greater adsorption ability than the alcohol, which explains some of the previously reported better tribological properties in the case of the acid with respect to the alcohol.

  1. Creation of paired electron states in the gap of semiconducting carbon nanotubes by correlated hydrogen adsorption

    International Nuclear Information System (INIS)

    Buchs, Gilles; Krasheninnikov, Arkady V; Ruffieux, Pascal; Groening, Pierangelo; Foster, Adam S; Nieminen, Risto M; Groening, Oliver

    2007-01-01

    The specific, local modification of the electronic structure of carbon nanomaterials is as important for novel electronic device fabrication as the doping in the case of silicon-based electronics. Here, we report low temperature scanning tunneling microscopy and spectroscopy study of semiconducting carbon nanotubes subjected to hydrogen-plasma treatment. We show that plasma treatment mostly results in the creation of paired electronic states in the nanotube band gap. Combined with extensive first-principle simulations, our results provide direct evidence that these states originate from correlated chemisorption of hydrogen adatoms on the tube surface. The energy splitting of the paired states is governed by the adatom-adatom interaction, so that controlled hydrogenation can be used for engineering the local electronic structure of nanotubes and other sp 2 -bonded nanocarbon systems

  2. Kinetic and Thermodynamic Studies on Adsorption of Sulphate from ...

    African Journals Online (AJOL)

    DELL USER

    22, No. 1, 2017. 39. Kinetic and Thermodynamic Studies on Adsorption of Sulphate from Aqueous Solution by. Magnetite ... poison catalysts, and affect the .... C for 1 h in a stainless steel reactor placed in a furnace ... N2 gas for 30 min. 50 ml of ...... adsorption for designing and evaluating the ... is the equilibrium liquid-phase.

  3. The cianimetalatos as model materials for studying the adsorption of H2 and interactions that determine

    International Nuclear Information System (INIS)

    Reguera, E.; Reguera, L.; Rodríguez, C.

    2015-01-01

    An overview of the work done in recent years in the IMRE and the Faculties of Chemistry and Physics at the University of Havana, in collaboration with the Applied Research Center for Advanced Science and Technology at the National Polytechnic Institute of Mexico is presented; on the synthesis, physico-chemical characterization, assessment and modeling of potentially usable as nanoporous materials cianometalatos model to study the adsorption of H2 at high densities, and interactions that determine it. The mechanisms of interaction of the hydrogen molecule with the crystal lattice and its consequences for the adsorption and diffusion of hydrogen in these materials are discussed. The results have been reported in dozens of articles, published in international journals, they were presented at numerous scientific events and contributed to the preparation of several thesis, master's and Ph.D. (full text)

  4. Functionalized mesoporous silica materials for molsidomine adsorption: Thermodynamic study

    Energy Technology Data Exchange (ETDEWEB)

    Alyoshina, Nonna A.; Parfenyuk, Elena V., E-mail: evp@iscras.ru

    2013-09-15

    A series of unmodified and organically modified mesoporous silica materials was prepared. The unmodified mesoporous silica was synthesized via sol–gel synthesis in the presence of D-glucose as pore-forming agent. The functionalized by phenyl, aminopropyl and mercaptopropyl groups silica materials were prepared via grafting. The fabricated adsorbent materials were characterized by Fourier transform infrared spectroscopy (FTIR) analysis, N{sub 2} adsorption/desorption and elemental analysis methods. Then their adsorption properties for mesoionic dug molsidomine were investigated at 290–313 K and physiological pH value. Thermodynamic parameters of molsidomine adsorption on the synthesized materials have been calculated. The obtained results showed that the adsorption process of molsidomine on the phenyl modified silica is the most quantitatively and energetically favorable. The unmodified and mercaptopropyl modified silica materials exhibit significantly higher adsorption capacities and energies for molsidomine than the aminopropyl modified sample. The effects are discussed from the viewpoint of nature of specific interactions responsible for the adsorption. - Graphical abstract: Comparative analysis of the thermodynamic characteristics of molsidomine adsorption showed that the adsorption process on mesoporous silica materials is controlled by chemical nature of surface functional groups. Molsidomine adsorption on the phenyl modified silica is the most quantitatively and energetically favorable. Taking into account ambiguous nature of mesoionic compounds, it was found that molsidomine is rather aromatic than dipolar. Display Omitted - Highlights: • Unmodified and organically modified mesoporous silica materials were prepared. • Molsidomine adsorption on the silica materials was studied. • Phenyl modified silica shows the highest adsorption capacity and favorable energy. • Molsidomine exhibits the lowest affinity to aminopropyl modified silica.

  5. Functionalized mesoporous silica materials for molsidomine adsorption: Thermodynamic study

    International Nuclear Information System (INIS)

    Alyoshina, Nonna A.; Parfenyuk, Elena V.

    2013-01-01

    A series of unmodified and organically modified mesoporous silica materials was prepared. The unmodified mesoporous silica was synthesized via sol–gel synthesis in the presence of D-glucose as pore-forming agent. The functionalized by phenyl, aminopropyl and mercaptopropyl groups silica materials were prepared via grafting. The fabricated adsorbent materials were characterized by Fourier transform infrared spectroscopy (FTIR) analysis, N 2 adsorption/desorption and elemental analysis methods. Then their adsorption properties for mesoionic dug molsidomine were investigated at 290–313 K and physiological pH value. Thermodynamic parameters of molsidomine adsorption on the synthesized materials have been calculated. The obtained results showed that the adsorption process of molsidomine on the phenyl modified silica is the most quantitatively and energetically favorable. The unmodified and mercaptopropyl modified silica materials exhibit significantly higher adsorption capacities and energies for molsidomine than the aminopropyl modified sample. The effects are discussed from the viewpoint of nature of specific interactions responsible for the adsorption. - Graphical abstract: Comparative analysis of the thermodynamic characteristics of molsidomine adsorption showed that the adsorption process on mesoporous silica materials is controlled by chemical nature of surface functional groups. Molsidomine adsorption on the phenyl modified silica is the most quantitatively and energetically favorable. Taking into account ambiguous nature of mesoionic compounds, it was found that molsidomine is rather aromatic than dipolar. Display Omitted - Highlights: • Unmodified and organically modified mesoporous silica materials were prepared. • Molsidomine adsorption on the silica materials was studied. • Phenyl modified silica shows the highest adsorption capacity and favorable energy. • Molsidomine exhibits the lowest affinity to aminopropyl modified silica

  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. Hydrogen embrittlement of steels: study and prevention

    International Nuclear Information System (INIS)

    Brass, A.M.; Chene, J.; Coudreuse, L.

    2000-01-01

    Hydrogen embrittlement of steels is one of the important reason of rupture of pieces in the industry (nuclear, of petroleum..). Indeed, there are a lot of situations which can lead to the phenomenon of hydrogen embrittlement: introduction of hydrogen in the material during the elaboration or during transformation or implementation processes (heat treatments, welding); use of steels when hydrogen or hydrogenated gaseous mixtures are present; hydrogen produced by electrolytic reactions (surface treatments, cathodic protection). The hydrogen embrittlement can appear in different forms which depend of a lot of parameters: material (state, composition, microstructure..); surrounding medium (gas, aqueous medium, temperature..); condition of mechanical solicitation (static, dynamic, cyclic..). The industrial phenomena which appear during cases of hydrogen embrittlement are more particularly described here. Several methods of steels studies are proposed as well as some possible ways for the prevention of hydrogen embrittlement risks. (O.M.)

  8. Study on the adsorption isosteres of the composite adsorbent CaCl2 and expanded graphite

    International Nuclear Information System (INIS)

    Li, S.L.; Wu, J.Y.; Xia, Z.Z.; Wang, R.Z.

    2011-01-01

    A test setup was built to study the adsorption performance of the composite adsorbent used in the adsorption system. The isovolume measurement method is adopted in the test setup to measure the adsorption isosteres of the composite adsorbent and ammonia working pair. The adsorption isosteres are the curves of the adsorption pressures variation with adsorption temperatures at constant adsorption quantity, which are convenient for the calculation of the adsorption heat and selection of the adsorption working pairs. The adsorption heats were calculated according to the adsorption isosteres, three clear crest values indicate that there were three types of reaction during the reaction processes of ammoniate calcium chloride and ammonia. The kinetic model of adsorption isosteres is obtained by the Temkin model, it is useful to estimate the adsorption performance of the working pairs and useful to guide the design of adsorption system.

  9. Study of 63Ni adsorption on NKF-6 zeolite

    International Nuclear Information System (INIS)

    Zhang Hui; Yu Xianjin; Chen Lei; Jing Yongjie; Ge Zhiwei

    2010-01-01

    The adsorption of 63 Ni from aqueous solutions using NKF-6 zeolite was investigated by a batch technique under ambient conditions. The adsorption was investigated as a function of contact time, pH, ionic strength, foreign ions, humic substances (FA/HA) and temperature. The kinetic adsorption was well described by the pseudo-second-order rate equation. The adsorption of 63 Ni on NKF-6 zeolite was strongly dependent on pH and ionic strength, and the adsorption of 63 Ni increased with increasing NKF-6 zeolite content. At low pH values, the presence of FA enhanced the adsorption of 63 Ni on NKF-6 zeolite, but the presence of HA had no drastic effect. At high pH values, the presence of FA or HA decreased the adsorption of 63 Ni on NKF-6 zeolite. The adsorption isotherms were well represented by the Langmuir model. The thermodynamic parameters (i.e., ΔH 0 , ΔS 0 and ΔG 0 ) for the adsorption of 63 Ni were determined from the temperature dependent isotherms at 293.15, 313.15 and 333.15 o K, respectively, and the results indicate that the adsorption reaction was favored at high temperature. The results suggest that the adsorption process of 63 Ni on NKF-6 zeolite is spontaneous and endothermic. - Research highlights: → As an economical and efficient method, adsorption technique has been widely applied in the disposal of wastewaters. The study of 63 Ni on NKF-6 zeolite, especially the thermodynamic data of 63 Ni adsorption on NKF-6 zeolite and the effect of humic substances on 63 Ni uptake to humic-zeolite hybrids, is still scarce. In this paper, the sorption of 63 Ni on NKF-6 zeolite is studied as a function of various environmental conditions such as contact time, pH, ionic strength, foreign ions, humic substances and temperature. Based on the obtained experimental results, the adsorption mechanism of 63 Ni on NKF-6 zeolite is stated in detail. This study will have an important reference value in evaluating the physiochemical behavior of radionuclide 63 Ni.

  10. First-principles study of H2 adsorption and dissociation on Zr(0 0 0 1)

    International Nuclear Information System (INIS)

    Zhang Peng; Wang Shuangxi; Zhao Jian; He Chaohui; Zhang Ping

    2011-01-01

    Highlights: → The stability of the equilibrium adsorption states is determined after the geometry optimization. → The origin of the stable chemisorbed state is analyzed by the electronic structure and charge redistribution calculation. → The dissociation energetics of H2 are investigated in details by the PES and CINEB calculation. - Abstract: The adsorption and dissociation of H 2 molecules on the Zr(0 0 0 1) surface are systematically investigated by using density functional theory within the generalized gradient approximation and a supercell approach. After geometry optimization, the most stable equilibrium adsorption state is found to be along the top-y entrance. By calculating the adiabatic potential energy surface, the chemisorbed molecular adsorption states are also identified to be along the parallel channel at the top site. The electronic properties of the stable chemisorbed molecular state are analyzed, which show that the interaction between the molecule and substrate is of covalent characteristic with a sizeable charge redistribution. On the other hand, the hcp site is turned out to be the most stable equilibrium adsorption site for hydrogen atom on Zr(0 0 0 1) surface after the dissociation of H 2 . The dissociation energetics of H 2 are studied by calculating the potential energy surface and the minimum energy path of the transition state is determined by using the climb image nudged elastic band method, wherein the fcc-y channel is found to be most stable and favorable for dissociative adsorption of H 2 among the five possible dissociative paths. Remarkably, we find that the adiabatic dissociation process of H 2 is an activated type but with a small energy barrier, which is well consistent with the macroscopic phenomenon that the zirconium metal is easily hydrogenated.

  11. A first-principles study of hydrogen storage capacity based on Li-Na-decorated silicene.

    Science.gov (United States)

    Sheng, Zhe; Wu, Shujing; Dai, Xianying; Zhao, Tianlong; Hao, Yue

    2018-05-23

    Surface decoration with alkali metal adatoms has been predicted to be promising for silicene to obtain high hydrogen storage capacity. Herein, we performed a detailed study of the hydrogen storage properties of Li and Na co-decorated silicene (Li-Na-decorated silicene) based on first-principles calculations using van der Waals correction. The hydrogen adsorption behaviors, including the adsorption order, the maximum capacity, and the corresponding mechanism were analyzed in detail. Our calculations show that up to three hydrogen molecules can firmly bind to each Li atom and six for each Na atom, respectively. The hydrogen storage capacity is estimated to be as high as 6.65 wt% with a desirable average adsorption energy of 0.29 eV/H2. It is confirmed that both the charge-induced electrostatic interaction and the orbital hybridizations play a great role in hydrogen storage. Our results may enhance our fundamental understanding of the hydrogen storage mechanism, which is of great importance for the practical application of Li-Na-decorated silicene in hydrogen storage.

  12. Hydrogen isotope in erbium oxide: Adsorption, penetration, diffusion, and vacancy trapping

    International Nuclear Information System (INIS)

    Mao, Wei; Chikada, Takumi; Suzuki, Akihiro; Terai, Takayuki; Matsuzaki, Hiroyuki

    2015-01-01

    Highlights: • H adsorption on cubic Er 2 O 3 surface results in electron transfer from H to the surface. • The H penetration energy of at least 1.6 eV is required for cubic Er 2 O 3 surface. • The dominated mechanisms of H diffusion in bulk Er 2 O 3 are elucidated. • H diffusion near or at vacancies in Er 2 O 3 is an exothermic reaction. - Abstract: In this study, we report results using first-principles density functional theory calculations for four critical aspects of the interaction: H adsorption on Er 2 O 3 surface, surface-to-subsurface penetration of H into Er 2 O 3 , bulk diffusion of H in Er 2 O 3 , and trapping of H at vacancies. We identify surface stable adsorption positions and find that H prefers to transfer electrons to the surfaces and form covalent bonds with the nearest neighboring four oxygen atoms. For low surface coverage of H as in our case (0.89 × 10 14 H/cm 2 ), a penetration energy of at least 1.60 eV is required for cubic Er 2 O 3 surfaces. Further, the H diffusion barrier between the planes defined by Er 2 O 3 units along the favorable <1 1 1> direction is found to be very small – 0.16 eV – whereas higher barriers of 0.41 eV and 1.64 eV are required for diffusion across the planes, somewhat higher than the diffusion energy barrier of 0.20 eV observed experimentally at 873 K. In addition, we predict that interstitial H is exothermically trapped when it approaches a vacancy with the vacancy defect behaving as an electron trap since the H-vacancy defect is found to be more stable than the intrinsic defect

  13. Molecular beam studies of adsorption dynamics

    International Nuclear Information System (INIS)

    Arumainayagam, C.R.; McMaster, M.C.; Madix, R.J.

    1991-01-01

    We have investigated the trapping dynamics of C 1 -C 3 alkanes and Xe on Pt(111) using supersonic molecular beams and a direct technique to measure trapping probabilities. We have extended a one-dimensional model based on classical mechanics to include trapping and have found semiquantitative agreement with experimental results for the dependence of the initial trapping probability on incident translational energy at normal incidence. Our measurements of the initial trapping probability as a function of incident translational energy at normal incidence are in agreement with previous mean translational energy measurements for Xe and CH 4 desorbing near the surface normal, in accordance with detailed balance. However, the angular dependence of the initial trapping probability shows deviations from normal energy scaling, demonstrating the importance of parallel momentum in the trapping process and the inadequacy of one-dimensional models. The dependence of the initial trapping probability of Xe on incident translational energy and angle is quite well fit by three-dimensional stochastic classical trajectory calculations utilizing a Morse potential. Angular distributions of the scattered molecules indicate that the trapping probability is not a sensitive function of surface temperature. The trapping probability increases with surface coverage in quantitative agreement with a modified Kisliuk model which incorporates enhanced trapping onto the monolayer. We have also used the direct technique to study trapping onto a saturated monolayer state to investigate the dynamics of extrinsic precursor adsorption and find that the initial trapping probability onto the monolayer is higher than on the clean surface. The initial trapping probability onto the monolayer scales with total energy, indicating a highly corrugated interaction potential

  14. Floatability of Fe-bearing silicates in the presence of starch: Adsorption and spectroscopic studies

    International Nuclear Information System (INIS)

    Severov, V V; Filippova, I V; Filippov, L O

    2013-01-01

    Natural polysaccharides such as starch, dextrin, cellulose and their derivatives are promising non-toxic and biodegradable organic flocculants and flotation depressants. This paper presents the investigation of mechanism of adsorption of corn starch on quartz and Fe-bearing amphibole, i.e. pargasite. The direct measurement of starch adsorption on the mineral surfaces shows no difference between quartz and pargasite. However, the starch adsorption on the magnetite is more important. FT-IR spectroscopy studies reports different adsorption mechanism of starch on quartz and pargasite surface. The key changes observed in starch absorption on quartz are the major shifts in C-0 stretching frequencies presumed existence of a hydrogen bond between starch and quartz surface. The similar changes were observed in this region of IR-band for pargasite. The appearance and disappearance of the bands in the region 960-920 cm −1 corresponds probably to formation of a new chemical bond between starch O-H groups and metal atoms on pargasite surface with formation of a surface complex. This result confirms that adsorption of the starch on the pargasite surface is droved by two mechanism. Hence, existence of strong chemical bond between starch and pargasite surface explains decrease of its floatability compared to quartz in process of iron ore flotation and forces to search new conditioning reagent modes.

  15. Floatability of Fe-bearing silicates in the presence of starch: Adsorption and spectroscopic studies

    Science.gov (United States)

    Severov, V. V.; Filippova, I. V.; Filippov, L. O.

    2013-03-01

    Natural polysaccharides such as starch, dextrin, cellulose and their derivatives are promising non-toxic and biodegradable organic flocculants and flotation depressants. This paper presents the investigation of mechanism of adsorption of corn starch on quartz and Fe-bearing amphibole, i.e. pargasite. The direct measurement of starch adsorption on the mineral surfaces shows no difference between quartz and pargasite. However, the starch adsorption on the magnetite is more important. FT-IR spectroscopy studies reports different adsorption mechanism of starch on quartz and pargasite surface. The key changes observed in starch absorption on quartz are the major shifts in C-0 stretching frequencies presumed existence of a hydrogen bond between starch and quartz surface. The similar changes were observed in this region of IR-band for pargasite. The appearance and disappearance of the bands in the region 960-920 cm-1 corresponds probably to formation of a new chemical bond between starch O-H groups and metal atoms on pargasite surface with formation of a surface complex. This result confirms that adsorption of the starch on the pargasite surface is droved by two mechanism. Hence, existence of strong chemical bond between starch and pargasite surface explains decrease of its floatability compared to quartz in process of iron ore flotation and forces to search new conditioning reagent modes.

  16. Wettability modification of Wender lignite by adsorption of dodecyl poly ethoxylated surfactants with different degree of ethoxylation: A molecular dynamics simulation study.

    Science.gov (United States)

    Zhang, Lei; Li, Bao; Xia, Yangchao; Liu, Shengyu

    2017-09-01

    Lignite is an important and useful fossil fuel in the world and the strong hydrophilicity of it limits its applications. Surfactant adsorption on lignite is an effective way to make it hydrophobic. In this work, aiming to examine the effect of the degree of ethoxylation on the adsorption behavior of dodecyl poly ethoxylated surfactants on lignite and the wettability modification of modified lignite by surfactant adsorption, different combined systems formed by surfactants, water and a model surface of Wender lignite have been studied using molecular dynamics simulation. The adsorption configurations vary with the degree of ethoxylation. At the same adsorption amounts, increasing the degree of ethoxylation can make the adsorption layer more compactness and bring stronger adsorption strength. The results of binding energy and its components show that the adsorption of alkyl polyoxyethylene ethers surfactant on lignite is physically adsorbed rather than electrostatically or chemisorbed. Meanwhile, van der Waals interaction plays a dominant role in the adsorption. The addition of surfactant could reduce the possibility of the interaction between water and lignite. Compared to the original lignite, the interaction between them is weakened after surfactant adsorption in water/surfactant/lignite system, thus strengthening the hydrophobicity of lignite. Similar to the adsorption strength, hydrophobicity of modified lignite increases with the increase of the degree of ethoxylation. The lignite surface properties are changed due to surfactant adsorption by analyzing the compositions of interaction energy and the change of hydrogen bonds. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. 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.

  18. Adsorption Study of Utilizing Calabash (crescentia cujete) Seed in ...

    African Journals Online (AJOL)

    ADOWIE PERE

    Key words: Kinetic study, calabash seed, adsorption, heavy metals, wastewater ... water sample and the re4ading was recorded. ... reaction parameters on the rates of metal ions uptake .... nitrates of calcium, magnesium, sodium, potassium,.

  19. GRANULAR ACTIVATED CARBON ADSORPTION AND INFRARED REACTIVATION: A CASE STUDY

    Science.gov (United States)

    A study evaluated the effectiveness and cost of removing trace organic contaminants and surrogates from drinking water by granular activated carbon (GAC) adsorption. The effect of multiple reactivations of spent GAC was also evaluated. Results indicated that reactivated GAC eff...

  20. Studies on the mobility and adsorption of metalaxyl in soils

    International Nuclear Information System (INIS)

    Peng Genyuan; Qi Mengwen; Wang Huaguo

    1995-01-01

    Distribution of 14 C-metalaxyl alcohol in water and n-octyl and its mobility and adsorption in soils were studied. The results showed that distribution coefficient of metalaxyl between n-octyl alcohol and water was 12.01, and it was easy for metalaxyl to accumulate in biobody. The TLC of soil showed that metalaxyl was hardly mobile in black soil, but the mobilities in sandy soil and brown soil were at middle level. The results of adsorption showed that the adsorbed amount in soil proportionally increased with the concentration of metalaxyl and adsorption percentages were similar for the same soil and different for different soils

  1. Study of cesium and strontium adsorption on slovak bentonite

    International Nuclear Information System (INIS)

    Galambos, M.

    2010-01-01

    Bentonite is a natural clay and one of the most promising candidates for use as a buffer material in the geological disposal systems for high-level radioactive waste and spent nuclear fuel. It is intended to isolate metal canisters with highly radioactive waste products from the surrounding rocks because of its ability to retard the movement of radionuclides by adsorption. Slovak Republic avails of many significant deposits of bentonite. Adsorption of Cs and Sr on five Slovak bentonite of deposits (Jelsovy potok, Kopernica, Lieskovec, Lastovce and Dolna Ves) and montmorillonite K10 (Sigma-Aldrich) has been studied with the using batch of radiometric techniques. Natural, irradiated and natrified samples, in three different kinds of grain size: 15, 45 and 250 μm have been used in the experiments. The adsorptions of Cs and Sr on bentonite under various experimental conditions, such as contact time, adsorbent and adsorbate concentrations, pH after adsorption and effect of pH change, chemical modification, competitive ions and organic agents on the adsorption have been studied. The K d have been determined for adsorbent-Cs/Sr solution system as a function of contact time and adsorbate and adsorbent concentration. The data have been interpreted in terms of Langmuir isotherm. The adsorption of Cs and Sr has increased with increasing metal concentrations. Adsorption of Cs and Sr has been suppressed by presence of organic agents; and of bivalent cations more than univalent cations. By adsorption on natrified samples colloidal particles and pH value increase have been formed. Adsorption experiments carried out show that the most suitable materials intended for use as barriers surrounding a canister of spent nuclear fuel are bentonite of the Jelsovy potok and Kopernica deposits. (author)

  2. Experimental study of adsorption chiller driven by variable heat source

    Energy Technology Data Exchange (ETDEWEB)

    Wang, D.C.; Wang, Y.J.; Zhang, J.P.; Tian, X.L. [College of Electromechanical Engineering, Qingdao University, Qingdao 266071 (China); Wu, J.Y. [Institute of Refrigeration and Cryogenics, Shanghai Jiao Tong University, Shanghai 200030 (China)

    2008-05-15

    A silica gel-water adsorption chiller has been developed in recent years and has been applied in an air conditioning system driven by solar energy. The heat source used to drive the adsorption chiller is variable at any moment because the solar radiation intensity or the waste heat from engines varies frequently. An adsorption cooling system may be badly impacted by a variable heat source with temperature variations in a large range. In this work, a silica gel-water adsorption chiller driven by a variable heat source is experimentally studied. The influences of the variable heat source on the performance of the chiller are analyzed, especially for a continuous temperature increase process and a continuous temperature decrease process of the heat source. As an example, the dynamic characteristics of the heat source are also analyzed when solar energy is taken as the heat source of the adsorption chiller. According to the experimental results for the adsorption chiller and the characteristics of the heat source from solar energy, control strategies of the adsorption chiller driven by solar energy are proposed. (author)

  3. Albumin adsorption on oxide thin films studied by spectroscopic ellipsometry

    Energy Technology Data Exchange (ETDEWEB)

    Silva-Bermudez, P., E-mail: suriel21@yahoo.com [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Circuito Exterior s/n, C.U., 04510, Mexico D.F. (Mexico); Unidad de Posgrado, Facultad de Odontologia, Universidad Nacional Autonoma de Mexico, CU, 04510, Mexico D.F. (Mexico); Rodil, S.E.; Muhl, S. [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Circuito Exterior s/n, C.U., 04510, Mexico D.F. (Mexico)

    2011-12-15

    Thin films of tantalum, niobium, zirconium and titanium oxides were deposited by reactive magnetron sputtering and their wettability and surface energy, optical properties, roughness, chemical composition and microstructure were characterized using contact angle measurements, spectroscopic ellipsometry, profilometry, X-ray photoelectron spectroscopy and X-ray diffraction, respectively. The purpose of the work was to correlate the surface properties of the films to the Bovine Serum Albumin (BSA) adsorption, as a first step into the development of an initial in vitro test of the films biocompatibility, based on standardized protein adsorption essays. The films were immersed into BSA solutions with different protein concentrations and protein adsorption was monitored in situ by dynamic ellipsometry; the adsorption-rate was dependent on the solution concentration and the immersion time. The overall BSA adsorption was studied in situ using spectroscopic ellipsometry and it was found to be influenced by the wettability of the films; larger BSA adsorption occurred on the more hydrophobic surface, the ZrO{sub 2} film. On the Ta{sub 2}O{sub 5}, Nb{sub 2}O{sub 5} and TiO{sub 2} films, hydrophilic surfaces, the overall BSA adsorption increased with the surface roughness or the polar component of the surface energy.

  4. Experimental study of adsorption chiller driven by variable heat source

    International Nuclear Information System (INIS)

    Wang, D.C.; Wang, Y.J.; Zhang, J.P.; Tian, X.L.; Wu, J.Y.

    2008-01-01

    A silica gel-water adsorption chiller has been developed in recent years and has been applied in an air conditioning system driven by solar energy. The heat source used to drive the adsorption chiller is variable at any moment because the solar radiation intensity or the waste heat from engines varies frequently. An adsorption cooling system may be badly impacted by a variable heat source with temperature variations in a large range. In this work, a silica gel-water adsorption chiller driven by a variable heat source is experimentally studied. The influences of the variable heat source on the performance of the chiller are analyzed, especially for a continuous temperature increase process and a continuous temperature decrease process of the heat source. As an example, the dynamic characteristics of the heat source are also analyzed when solar energy is taken as the heat source of the adsorption chiller. According to the experimental results for the adsorption chiller and the characteristics of the heat source from solar energy, control strategies of the adsorption chiller driven by solar energy are proposed

  5. Density Functional Theory Study of the Interaction of Hydrogen with Li6C60.

    Science.gov (United States)

    Wang, Qian; Jena, Puru

    2012-05-03

    Hydrogen storage properties of Li-coated C60 fullerene have been studied using density functional theory within the local density as well as generalized gradient approximation. Hydrogen atoms are found to bind to Li6C60 in two distinct forms, with the first set attaching to C atoms, not linked to Li, in atomic form. Once all such C atoms are saturated with hydrogen, the second set of hydrogen atoms bind quasi-molecularly to the Li atoms, five of which remain in the exohedral and the sixth in the endohedral position. The corresponding hydrogen gravimetric density in Li6C60H40 is 5 wt %. Desorption of hydrogen takes place in succession, the ones bound quasi-molecularly desorbing at a temperature lower than the ones bound atomically. The results are compared with the recent experiment on hydrogen adsorption in Li6C60.

  6. Effects of buffer agents on hydrogen adsorption and desorption at/within activated carbon for the negative electrode of aqueous asymmetric supercapacitors

    International Nuclear Information System (INIS)

    Chien, Hsiu-Chuan; Wu, Tzu-Ho; Rajkumar, Muniyandi; Hu, Chi-Chang

    2016-01-01

    Highlights: • H adsorption causes local pH increase and negatively shifts the double-layer potential window. • The local pH variation at AC/electrolyte interface can be controlled via adding buffer agents. • H adsorption potential on AC in buffer electrolytes follows the Nernstian dependence. • The pseudocapacitive reversibility of H adsorption/desorption at/within AC is too poor. - Abstract: In this work, the effects of adding buffer agents into aqueous electrolytes on the hydrogen adsorption/desorption behaviour at/within activated carbon are systematically investigated for the negative electrode of asymmetric supercapacitors. Due to the poor electrochemical reversibility of hydrogen adsorption/desorption at/within activated carbon, the hydrogen responses at/within activated carbon are not suitable for pseudo-capacitive energy storage of high-performance asymmetric supercapacitor. The electrochemical adsorption of H atoms consumes protons and causes the local pH change at the activated carbon/electrolyte interface, leading to the negative shift in the H adsorption potential when weakly acidic, neutral, and weakly basic electrolytes without buffer agents are employed. The addition of buffer agents into electrolytes significantly improves the rate of proton supply and promotes the rate of hydrogen adsorption at/within AC. Interestingly, the onset potential of significant H adsorption obtained from the buffered electrolytes generally follows the Nernstian dependence, suggesting the Nerstian dependence of H"+/H_a_d_s on AC at all pH values. In order to obtain the energy storage devices with high coulombic and energy efficiencies, the onset potential of significant H adsorption obtained from the electrolyte containing buffer agents is a reliable lower potential limit of the AC-coated negative electrode for aqueous asymmetric supercapacitors.

  7. 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...

  8. Study on the adsorption of 233Pa in glass

    International Nuclear Information System (INIS)

    Natsumi, R.R.; Saiki, M.; Lima, F.W. de.

    1982-08-01

    It is intended to examine the adsorption of protactinium on glass in relation to pH, presence of complexing agents concentration and type of electrolytes. The study was made by using carrier-free 233 Pa solution and Pyrex glass tube was selected as adsorbent glass material surface. The adsorption curve of protactinium on glass surface as a function of the pH of the tracer solution showed the existence of two pronounced adsorption regions. It was found that this adsorption can be reduced by using electrolytes or complexing agents. Desorption of protactinium previously adsorbed on the Pyrex glass tube was also studied. Hidrochloric, oxalic and hydrofluoric acid solutions were used for the desorption experiments. (Author) [pt

  9. Hydrogen isotope in erbium oxide: Adsorption, penetration, diffusion, and vacancy trapping

    Energy Technology Data Exchange (ETDEWEB)

    Mao, Wei, E-mail: mao@nuclear.jp [Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); The University Museum, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-0032 (Japan); Chikada, Takumi [Department of Chemistry, Graduate School of Science, Shizuoka University, 836 Ohya, Suruga-ku, Shizuoka 422-8529 (Japan); Suzuki, Akihiro [Nuclear Professional School, School of Engineering, The University of Tokyo, 2-22, Shirakata-shirane, Tokai, Naka 319-1188, Ibaraki (Japan); Terai, Takayuki [Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); Matsuzaki, Hiroyuki [The University Museum, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-0032 (Japan)

    2015-03-15

    Highlights: • H adsorption on cubic Er{sub 2}O{sub 3} surface results in electron transfer from H to the surface. • The H penetration energy of at least 1.6 eV is required for cubic Er{sub 2}O{sub 3} surface. • The dominated mechanisms of H diffusion in bulk Er{sub 2}O{sub 3} are elucidated. • H diffusion near or at vacancies in Er{sub 2}O{sub 3} is an exothermic reaction. - Abstract: In this study, we report results using first-principles density functional theory calculations for four critical aspects of the interaction: H adsorption on Er{sub 2}O{sub 3} surface, surface-to-subsurface penetration of H into Er{sub 2}O{sub 3}, bulk diffusion of H in Er{sub 2}O{sub 3}, and trapping of H at vacancies. We identify surface stable adsorption positions and find that H prefers to transfer electrons to the surfaces and form covalent bonds with the nearest neighboring four oxygen atoms. For low surface coverage of H as in our case (0.89 × 10{sup 14} H/cm{sup 2}), a penetration energy of at least 1.60 eV is required for cubic Er{sub 2}O{sub 3} surfaces. Further, the H diffusion barrier between the planes defined by Er{sub 2}O{sub 3} units along the favorable <1 1 1> direction is found to be very small – 0.16 eV – whereas higher barriers of 0.41 eV and 1.64 eV are required for diffusion across the planes, somewhat higher than the diffusion energy barrier of 0.20 eV observed experimentally at 873 K. In addition, we predict that interstitial H is exothermically trapped when it approaches a vacancy with the vacancy defect behaving as an electron trap since the H-vacancy defect is found to be more stable than the intrinsic defect.

  10. Effect of active zinc oxide dispersion on reduced graphite oxide for hydrogen sulfide adsorption at mid-temperature

    Energy Technology Data Exchange (ETDEWEB)

    Song, Hoon Sub [Department of Chemical Engineering, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L3G1 (Canada); Greenhouse Gas Department, Korea Institute of Energy Research, 152 Gajeong-ro, Yuseong-gu, Daejeon, 305-343 (Korea, Republic of); Park, Moon Gyu [Department of Chemical Engineering Education, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, 305-764 (Korea, Republic of); Croiset, Eric, E-mail: ecroiset@uwaterloo.ca [Department of Chemical Engineering, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L3G1 (Canada); Chen, Zhongwei [Department of Chemical Engineering, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L3G1 (Canada); Nam, Sung Chan; Ryu, Ho-Jung [Greenhouse Gas Department, Korea Institute of Energy Research, 152 Gajeong-ro, Yuseong-gu, Daejeon, 305-343 (Korea, Republic of); Yi, Kwang Bok, E-mail: cosy32@cnu.ac.kr [Department of Chemical Engineering Education, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, 305-764 (Korea, Republic of)

    2013-09-01

    Composites of Zinc oxide (ZnO) with reduced graphite oxide (rGO) were synthesized and used as adsorbents for hydrogen sulfide (H{sub 2}S) at 300 °C. Various characterization methods (TGA, XRD, FT-IR, TEM and XPS) were performed in order to link their H{sub 2}S adsorption performance to the properties of the adsorbent's surface. Microwave-assisted reduction process of graphite oxide (GO) provided mild reduction environment, allowing oxygen-containing functional groups to remain on the rGO surface. It was confirmed that for the ZnO/rGO synthesize using the microwave-assisted reduction method, the ZnO particle size and the degree of ZnO dispersion remained stable over time at 300 °C, which was not the case for only the ZnO particles themselves. This stable highly dispersed feature allows for sustained high surface area over time. This was confirmed through breakthrough experiments for H{sub 2}S adsorption where it was found that the ZnO/rGO composite showed almost four times higher ZnO utilization efficiency than ZnO itself. The effect of the H{sub 2} and CO{sub 2} on H{sub 2}S adsorption was also investigated. The presence of hydrogen in the H{sub 2}S stream had a positive effect on the removal of H{sub 2}S since it allows a reducing environment for Zn-O and Zn-S bonds, leading to more active sites (Zn{sup 2+}) to sulfur molecules. On the other hand, the presence of carbon dioxide (CO{sub 2}) showed the opposite trend, likely due to the oxidation environment and also due to possible competitive adsorption between H{sub 2}S and CO{sub 2}.

  11. Effect of active zinc oxide dispersion on reduced graphite oxide for hydrogen sulfide adsorption at mid-temperature

    Science.gov (United States)

    Song, Hoon Sub; Park, Moon Gyu; Croiset, Eric; Chen, Zhongwei; Nam, Sung Chan; Ryu, Ho-Jung; Yi, Kwang Bok

    2013-09-01

    Composites of Zinc oxide (ZnO) with reduced graphite oxide (rGO) were synthesized and used as adsorbents for hydrogen sulfide (H2S) at 300 °C. Various characterization methods (TGA, XRD, FT-IR, TEM and XPS) were performed in order to link their H2S adsorption performance to the properties of the adsorbent's surface. Microwave-assisted reduction process of graphite oxide (GO) provided mild reduction environment, allowing oxygen-containing functional groups to remain on the rGO surface. It was confirmed that for the ZnO/rGO synthesize using the microwave-assisted reduction method, the ZnO particle size and the degree of ZnO dispersion remained stable over time at 300 °C, which was not the case for only the ZnO particles themselves. This stable highly dispersed feature allows for sustained high surface area over time. This was confirmed through breakthrough experiments for H2S adsorption where it was found that the ZnO/rGO composite showed almost four times higher ZnO utilization efficiency than ZnO itself. The effect of the H2 and CO2 on H2S adsorption was also investigated. The presence of hydrogen in the H2S stream had a positive effect on the removal of H2S since it allows a reducing environment for Znsbnd O and Znsbnd S bonds, leading to more active sites (Zn2+) to sulfur molecules. On the other hand, the presence of carbon dioxide (CO2) showed the opposite trend, likely due to the oxidation environment and also due to possible competitive adsorption between H2S and CO2.

  12. Effect of active zinc oxide dispersion on reduced graphite oxide for hydrogen sulfide adsorption at mid-temperature

    International Nuclear Information System (INIS)

    Song, Hoon Sub; Park, Moon Gyu; Croiset, Eric; Chen, Zhongwei; Nam, Sung Chan; Ryu, Ho-Jung; Yi, Kwang Bok

    2013-01-01

    Composites of Zinc oxide (ZnO) with reduced graphite oxide (rGO) were synthesized and used as adsorbents for hydrogen sulfide (H 2 S) at 300 °C. Various characterization methods (TGA, XRD, FT-IR, TEM and XPS) were performed in order to link their H 2 S adsorption performance to the properties of the adsorbent's surface. Microwave-assisted reduction process of graphite oxide (GO) provided mild reduction environment, allowing oxygen-containing functional groups to remain on the rGO surface. It was confirmed that for the ZnO/rGO synthesize using the microwave-assisted reduction method, the ZnO particle size and the degree of ZnO dispersion remained stable over time at 300 °C, which was not the case for only the ZnO particles themselves. This stable highly dispersed feature allows for sustained high surface area over time. This was confirmed through breakthrough experiments for H 2 S adsorption where it was found that the ZnO/rGO composite showed almost four times higher ZnO utilization efficiency than ZnO itself. The effect of the H 2 and CO 2 on H 2 S adsorption was also investigated. The presence of hydrogen in the H 2 S stream had a positive effect on the removal of H 2 S since it allows a reducing environment for Zn-O and Zn-S bonds, leading to more active sites (Zn 2+ ) to sulfur molecules. On the other hand, the presence of carbon dioxide (CO 2 ) showed the opposite trend, likely due to the oxidation environment and also due to possible competitive adsorption between H 2 S and CO 2 .

  13. Study of Supported Nickel Catalysts Prepared by Aqueous Hydrazine Method. Hydrogenating Properties and Hydrogen Storage: Support Effect. Silver Additive Effect

    International Nuclear Information System (INIS)

    Wojcieszak, R.

    2006-06-01

    We have studied Ni or NiAg nano-particles obtained by the reduction of nickel salts (acetate or nitrate) by hydrazine and deposited by simple or EDTA-double impregnation on various supports (γ-Al 2 O 3 , amorphous or crystallized SiO 2 , Nb 2 O 5 , CeO 2 and carbon). Prepared catalysts were characterized by different methods (XRD, XPS, low temperature adsorption and desorption of N 2 , FTIR and FTIR-Pyridine, TEM, STEM, EDS, H 2 -TPR, H 2 -adsorption, H 2 -TPD, isopropanol decomposition) and tested in the gas phase hydrogenation of benzene or as carbon materials in the hydrogen storage at room temperature and high pressure. The catalysts prepared exhibited better dispersion and activity than classical catalysts. TOF's of NiAg/SiO 2 or Ni/carbon catalysts were similar to Pt catalysts in benzene hydrogenation. Differences in support acidity or preparation method and presence of Ag as metal additive play a crucial role in the chemical reduction of Ni by hydrazine and in the final properties of the materials. Ni/carbon catalysts could store significant amounts of hydrogen at room temperature and high pressure (0.53%/30 bars), probably through the hydrogen spillover effect. (author)

  14. The study of hydrogen removal

    International Nuclear Information System (INIS)

    Yasufuku, Katsumi; Fukuhara, Masashi; Izaki, Takashi; Nakase, Takeshi

    1979-01-01

    Two methods of hydrogen removal from the helium coolant for high temperature helium gas-cooled nuclear reactor plants were investigated; the one is the process absorbing hydrogen with titanium sponges and the other is the water removal with zeolite, after hydrogen is converted to water utilizing copper oxide (CuO). The special feature of these two hydrogen removal methods is to treat the very low hydrogen concentration in helium about 0.06 mm Hg (2 Vpm, 41 ata). As for the titanium sponge method, a preliminary experimental facility was constructed to test the temperature dependences of the quantity of equilibrium absorption of hydrogen and the diffusion velocity inside titanium sponge by the batch type constant volume process. The temperature of titanium sponge was 800 deg C, the vacuum was from 2 to 3 x 10 -7 mm Hg and hydrogen partial pressure was from 1.0 to 10 -4 mm Hg in the experiment. The measured hydrogen absorption rate and the diffusion velocity data are presented, and the experimental conditions were evaluated. After the preliminary experiment, a mini-loop was constructed to confirm the temperature and velocity dependences of overall capacity factor, and the overall capacity factor and the regenerating characteristics of titanium sponge were tested. These experimental data are shown, and were evaluated. Concerning the hydrogen removal method utilizing CuO, the experiment was carried out under the following test conditions: the temperature from 400 to 265 deg C, the linear velocity from 50.3 to 16.7 cm/sec and the hydrogen concentration from 12.0 to 1.93 mm/Hg. The hydrogen removal rate and capacity were obtained in this experiment, and the data are presented and explained. (Nakai, Y.)

  15. Adsorption study of Ammonia Nitrogen by watermelon rind

    Science.gov (United States)

    Ibrahim, A.; Yusof, L.; Beddu, N. S.; Galasin, N.; Lee, P. Y.; Lee, R. N. S.; Zahrim, A. Y.

    2016-06-01

    The utilization of fruit waste for low-cost adsorbents as a replacement for costly conventional methods of removing ammonia nitrogen from wastewater has been reviewed. The adsorption studies were conducted as a function of contact time and adsorbent dosage and it were carried out on four different adsorbents; fresh watermelon rind and modified watermelon rind with sodium hydroxide (NaOH), potassium hydroxide (KOH) and sulphuric acid (H2SO4). Adsorbents were tested for characterization by using zeta potential test and all samples shows negative values thus makes it favourable for the adsorption process. The batch experimental result showed that adsorption process is rapid and equilibrium was established within 40 minutes of contact time. The ammonia nitrogen removal rate amounted in range of 96% to 99%, and the adsorption capacities were in range of 1.21 to 1.24 mg/g for all four different types of adsorbents used.

  16. Effects of van der Waals density functional corrections on trends in furfural adsorption and hydrogenation on close-packed transition metal surfaces

    Science.gov (United States)

    Liu, Bin; Cheng, Lei; Curtiss, Larry; Greeley, Jeffrey

    2014-04-01

    The hydrogenation of furfural to furfuryl alcohol on Pd(111), Cu(111) and Pt(111) is studied with both standard Density Functional Theory (DFT)-GGA functionals and with van der Waals-corrected density functionals. VdW-DF functionals, including optPBE, optB88, optB86b, and Grimme's method, are used to optimize the adsorption configurations of furfural, furfuryl alcohol, and related intermediates resulting from hydrogenation of furfural, and the results are compared to corresponding values determined with GGA functionals, including PW91 and PBE. On Pd(111) and Pt(111), the adsorption geometries of the intermediates are not noticeably different between the two classes of functionals, while on Cu(111), modest changes are seen in both the perpendicular distance and the orientation of the aromatic ring with respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van der Waals contributions on all metals. In contrast, however, dispersion effects on the kinetics of hydrogenation are relatively small. It is found that activation barriers are not significantly affected by the inclusion of dispersion effects, and a Brønsted-Evans-Polanyi relationship developed solely from PW91 calculations on Pd(111) is capable of describing corresponding results on Cu(111) and Pt(111), even when the dispersion effects are included. Finally, the reaction energies and barriers derived from the dispersion-corrected and pure GGA calculations are used to plot simple potential energy profiles for furfural hydrogenation to furfuryl alcohol on the three considered metals, and an approximately constant downshift of the energetics due to the dispersion corrections is observed.

  17. 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.

  18. Adsorption studies in a fluorinated atmosphere

    International Nuclear Information System (INIS)

    Abassin, J.J.; Barberi, P.; Guillouet, Y.; Hartmanshenn, O.; Lambard, J.; Machefer, J.; Michel, J.

    1966-03-01

    This CEA report deals with the adaptation of conventional or non-conventional apparatus to the measurement of the physical and chemical adsorption of corrosive fluorine-containing gases. Various techniques are reviewed, in particular: - thermogravimetry; - volumetry; - use of radio-active tracers; - calorimetry; - hertzian spectroscopy; - infrared spectroscopy. In each of these cases, problems of corrosion call for the use of special techniques which require the extensive use of pure nickel and aluminium or certain of their alloys. Diagrams of the apparatus and some examples of applications are given, together with some details of the performances obtained and of the main drawbacks. (authors) [fr

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

    KAUST Repository

    Lively, Ryan P.; Bessho, Naoki; Bhandari, Dhaval A.; Kawajiri, Yoshiaki; Koros, William J.

    2012-01-01

    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

  20. 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

  1. Comprehensive adsorption studies of doxycycline and ciprofloxacin antibiotics by biochars prepared at different temperatures

    Science.gov (United States)

    Zeng, Zhi-wei; Tan, Xiao-fei; Liu, Yun-guo; Tian, Si-rong; Zeng, Guang-ming; Jiang, Lu-hua; Liu, Shao-bo; Li, Jiang; Liu, Ni; Yin, Zhi-hong

    2018-03-01

    This paper comparatively investigated the removal efficiency and mechanisms of rice straw biochars prepared under three pyrolytic temperatures for two kinds of tetracycline and quinolone antibiotics (doxycycline and ciprofloxacin). The influencing factors of antibiotic adsorption (including biochar dosage, pH, background electrolytes, humic acid, initial antibiotics concentration, contact time, and temperature) were comprehensively studied. The results suggest that biochars produced at high-temperature (i.e., 700°C (BC700)), have higher adsorption capacity for the two antibiotics than low-temperature (i.e., 300-500°C) biochars (BC300 and BC500). Higher surface area gives rise to greater volume of micropores and mesopores, and higher graphitic surfaces of the BC700 contributed to its higher functionality. The maximum adsorption capacity was found to be in the following order: DOX > CIP. The π-π EDA interaction and hydrogen bonding might be the predominant adsorption mechanisms. Findings in this study highlight the important roles of high-temperature biochars in controlling the contamination of tetracycline and quinolone antibiotics in the environment.

  2. Comprehensive Adsorption Studies of Doxycycline and Ciprofloxacin Antibiotics by Biochars Prepared at Different Temperatures

    Science.gov (United States)

    Zeng, Zhi-wei; Tan, Xiao-fei; Liu, Yun-guo; Tian, Si-rong; Zeng, Guang-ming; Jiang, Lu-hua; Liu, Shao-bo; Li, Jiang; Liu, Ni; Yin, Zhi-hong

    2018-01-01

    This paper comparatively investigated the removal efficiency and mechanisms of rice straw biochars prepared under three pyrolytic temperatures for two kinds of tetracycline and quinolone antibiotics (doxycycline and ciprofloxacin). The influencing factors of antibiotic adsorption (including biochar dosage, pH, background electrolytes, humic acid, initial antibiotics concentration, contact time, and temperature) were comprehensively studied. The results suggest that biochars produced at high-temperature [i.e., 700°C (BC700)], have higher adsorption capacity for the two antibiotics than low-temperature (i.e., 300–500°C) biochars (BC300 and BC500). Higher surface area gives rise to greater volume of micropores and mesopores, and higher graphitic surfaces of the BC700 contributed to its higher functionality. The maximum adsorption capacity was found to be in the following order: DOX > CIP. The π-π EDA interaction and hydrogen bonding might be the predominant adsorption mechanisms. Findings in this study highlight the important roles of high-temperature biochars in controlling the contamination of tetracycline and quinolone antibiotics in the environment. PMID:29637067

  3. Adsorption properties of chloropicrin on pristine and borazine-doped nanographenes: A theoretical study

    Science.gov (United States)

    Hosseinian, Akram; Vessally, Esmail; Babazadeh, Mirzaagha; Edjlali, Ladan; Es'haghi, Moosa

    2018-04-01

    Recently, nanographenes were introduced as definite segments of graphene where their end atoms are saturated with hydrogens. In this study, we explored the reactivity and electronic sensitivity of a hexa-peri-hexabenzocoronene (HBC) and newly synthesized borazine-like ring-doped nanographenes (BNG) to the chloropicrin molecule based on density functional theory. We found that chloropicrin is preferentially adsorbed via its N atoms on both HBC and BNG nanographenes. The electronic properties of HBC were predicted to be sensitive to chloropicrin but the adsorption capacity is low because of the small adsorption energy (-7.1 kcal/mol). However, chloropicrin is adsorbed somewhat more strongly on BNG, with an adsorption energy of about -29.9 kcal/mol. After the adsorption of chloropicrin, the lowest unoccupied molecular orbital (LUMO) level of BNG stabilizes and the highest occupied molecular orbital-LUMO gap is decreased by about 85.9%. Thus, BNG converts from a semiconductor into a semimetal with a higher electrical conductivity. The change in electrical conductivity can generate an electrical signal, which is helpful for detecting chloropicrin. In addition, we predicted a short recovery time of 14.6 s at 350 K for this sensor.

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

    International Nuclear Information System (INIS)

    Hermosilla-Lara, G.

    2007-02-01

    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)

  5. A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size

    Energy Technology Data Exchange (ETDEWEB)

    Kunaseth, Manaschai, E-mail: manaschai@nanotec.or.th [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA) , Pathum Thani 12120 (Thailand); Mudchimo, Tanabat [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand); Namuangruk, Supawadee [National Nanotechnology Center (NANOTEC), National Science and Technology Development Agency (NSTDA) , Pathum Thani 12120 (Thailand); Kungwan, Nawee [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Promarak, Vinich [Department of Material Science and Engineering, School of Molecular Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21201 (Thailand); Jungsuttiwong, Siriporn, E-mail: siriporn.j@ubu.ac.th [Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190 (Thailand)

    2016-03-30

    Graphical abstract: The relationship between charge difference and adsorption strength demonstrates that charge migration from Pd{sub n}-SDG to AsH{sub x} significantly enhanced adsorption strength, the Pd{sub 6} clusters doped SDG with a steep slope is recommended as a superior adsorbent material for AsH{sub 3} removal from gas stream. - Highlights: • Pd atom and Pd clusters bind strongly onto the defective graphene surface. • Larger size of Pd cluster adsorbs arsine and its hydrogenated products stronger. • Order of adsorption strength on Pd{sub n} doped graphene: As > AsH > AsH{sub 2} > > AsH{sub 3}. • Charge migration characterizes the strong adsorption of AsH{sub 2}, AsH, and As. • Pd cluster doped graphene is thermodynamically preferable for arsine removal. - Abstract: In this study, we have investigated the size effects of palladium (Pd) doped single-vacancy defective graphene (SDG) surface to the adsorption of AsH{sub 3} and its dehydrogenated products on Pd using density functional theory calculations. Here, Pd cluster binding study revealed that Pd{sub 6} nanocluster bound strongest to the SDG surface, while adsorption of AsH{sub x} (x = 0–3) on the most stable Pd{sub n} doped SDG showed that dehydrogenated arsine compounds adsorbed onto the surface stronger than the pristine AsH{sub 3} molecule. Charge analysis revealed that considerable amount of charge migration from Pd to dehydrogenated arsine molecules after adsorption may constitute strong adsorption for dehydrogenated arsine. In addition, study of thermodynamic pathways of AsH{sub 3} dehydrogenation on Pd{sub n} doped SDG adsorbents indicated that Pd cluster doping on SDG adsorbent tends to be thermodynamically favorable for AsH{sub 3} decomposition than the single-Pd atom doped SDG. Hence, our study has indicated that Pd{sub 6} clusters doped SDG is more advantageous as adsorbent material for AsH{sub 3} removal.

  6. A study of uranium adsorption to single-crystal tungsten

    Energy Technology Data Exchange (ETDEWEB)

    Samin, Adib; Hastings, Aaron; Zhang, Jinsuo, E-mail: jzhang@osu.edu

    2015-12-15

    In this study we explore the adsorption of uranium to the (110) plane of tungsten. Potential functions were constructed to describe the interaction of adsorbed uranium atoms with the tungsten surface and the lateral interaction between adsorbed uranium atoms. Next, the behavior of the uranium adlayer under different conditions was studied through a Monte Carlo simulation of the grand canonical Hamiltonian in an off-lattice model. Our results are consistent with available studies in the literature. The simulation results indicate that the temperature and dipole–dipole interactions play an important role in governing the adsorption process.

  7. A study of uranium adsorption to single-crystal tungsten

    International Nuclear Information System (INIS)

    Samin, Adib; Hastings, Aaron; Zhang, Jinsuo

    2015-01-01

    In this study we explore the adsorption of uranium to the (110) plane of tungsten. Potential functions were constructed to describe the interaction of adsorbed uranium atoms with the tungsten surface and the lateral interaction between adsorbed uranium atoms. Next, the behavior of the uranium adlayer under different conditions was studied through a Monte Carlo simulation of the grand canonical Hamiltonian in an off-lattice model. Our results are consistent with available studies in the literature. The simulation results indicate that the temperature and dipole–dipole interactions play an important role in governing the adsorption process.

  8. Sum Frequency Generation Vibrational Spectroscopy and Kinetic Study of 2-Methylfuran and 2,5-Dimethylfuran Hydrogenation over 7 nm Platinum Cubic Nanoparticles

    KAUST Repository

    Aliaga, Cesar; Tsung, Chia-Kuang; Alayoglu, Selim; Komvopoulos, Kyriakos; Yang, Peidong; Somorjai, Gabor A.

    2011-01-01

    Sum frequency generation vibrational spectroscopy and kinetic measurements obtained from gas chromatography were used to study the adsorption and hydrogenation of 2-methylfuran (MF) and 2,5-dimethylfuran (DMF) over cubic Pt nanoparticles of 7 nm

  9. Quantum mechanical calculation of the adsorption of hydrogen isotopes on metallic nickel

    International Nuclear Information System (INIS)

    Zhu Zhenghe; Liu Youcheng; Wang Hongyan; Jiang Gang; Tan Mingliang

    1998-01-01

    The electronic ground state of NiH, NiD and NiT is derived to be 2 Σ + based on atomic and molecular reaction statics, then, energy E, heat capacity at constant volume C V and entropy S of these molecules have been calculated using QCISD/6-311G ** method. considering the characteristics of different motion types, the electronic and vibrational energy or entropy of molecule are assumed to be the corresponding values of their solid states. Then, it is easy to calculate ΔH degree, ΔS degree, ΔG degree and equilibrium pressure and examine the isotopic effect. The present method is somehow applicable to theoretical study on the storage-hydrogen materials

  10. Studies in Composing Hydrogen Atom Wavefunctions

    DEFF Research Database (Denmark)

    Putnam, Lance Jonathan; Kuchera-Morin, JoAnn; Peliti, Luca

    2015-01-01

    We present our studies in composing elementary wavefunctions of a hydrogen-like atom and identify several relationships between physical phenomena and musical composition that helped guide the process. The hydrogen-like atom accurately describes some of the fundamental quantum mechanical phenomen...

  11. Adsorption of Phenol from Aqueous Solutions by Carbon Nanomaterials of One and Two Dimensions: Kinetic and Equilibrium Studies

    Directory of Open Access Journals (Sweden)

    M. de la Luz-Asunción

    2015-01-01

    Full Text Available Carbon nanomaterials have a great potential in environmental studies; they are considered as superior adsorbents of pollutants due to their physical and chemical properties. Functionalization and dimension play an important role in many functions of these nanomaterials including adsorption. In this research, adsorption process was achieved with one-dimension nanomaterials: single walled and multiwalled carbon nanotubes were used as received and after oxidation treatment also two-dimensional nanomaterials were used: graphene oxide and reduced graphene oxide. Carbon nanotubes were modified by hydrogen peroxide under microwave irradiation. The reduction of graphene oxide was achieved by using ascorbic acid. R2 values obtained with the pseudo-second-order model are higher than 0.99. The results demonstrate that Freundlich isotherm provides the best fit for the equilibrium data (R2>0.94. RL values are between 0 and 1; this represents favorable adsorption between carbon nanomaterials and phenol. The adsorption process occurs by π-π interactions and hydrogen bonding and not by electrostatic interactions. The results indicate that the adsorption of phenol on carbon nanomaterials depends on the adsorbents’ surface area, and it is negatively influenced by the presence of oxygenated groups.

  12. Molecular structure-adsorption study on current textile dyes.

    Science.gov (United States)

    Örücü, E; Tugcu, G; Saçan, M T

    2014-01-01

    This study was performed to investigate the adsorption of a diverse set of textile dyes onto granulated activated carbon (GAC). The adsorption experiments were carried out in a batch system. The Langmuir and Freundlich isotherm models were applied to experimental data and the isotherm constants were calculated for 33 anthraquinone and azo dyes. The adsorption equilibrium data fitted more adequately to the Langmuir isotherm model than the Freundlich isotherm model. Added to a qualitative analysis of experimental results, multiple linear regression (MLR), support vector regression (SVR) and back propagation neural network (BPNN) methods were used to develop quantitative structure-property relationship (QSPR) models with the novel adsorption data. The data were divided randomly into training and test sets. The predictive ability of all models was evaluated using the test set. Descriptors were selected with a genetic algorithm (GA) using QSARINS software. Results related to QSPR models on the adsorption capacity of GAC showed that molecular structure of dyes was represented by ionization potential based on two-dimensional topological distances, chromophoric features and a property filter index. Comparison of the performance of the models demonstrated the superiority of the BPNN over GA-MLR and SVR models.

  13. Adsorptive removal of Auramine-O: Kinetic and equilibrium study

    International Nuclear Information System (INIS)

    Mall, Indra Deo; Srivastava, Vimal Chandra; Agarwal, Nitin Kumar

    2007-01-01

    Present study deals with the adsorption of Auramine-O (AO) dye by bagasse fly ash (BFA) and activated carbon-commercial grade (ACC) and laboratory grade (ACL). BFA is a solid waste obtained from the particulate collection equipment attached to the flue gas line of the bagasse fired boilers of cane sugar mills. Batch studies were performed to evaluate the influences of various experimental parameters like initial pH (pH 0 ), contact time, adsorbent dose and initial concentration (C 0 ) for the removal of AO. Optimum conditions for AO removal were found to be pH 0 ∼ 7.0 and equilibrium time ∼30 min for BFA and ∼120 min for activated carbons. Optimum BFA, ACC and ACL dosages were found to be 1, 20 and 2 g/l, respectively. Adsorption of AO followed pseudo-second order kinetics with the initial sorption rate for adsorption on BFA being the highest followed by those on ACL and ACC. The sorption process was found to be controlled by both film and pore diffusion with film diffusion at the earlier stages followed by pore diffusion at the later stages. Equilibrium isotherms for the adsorption of AO on BFA, ACC and ACL were analyzed by Freundlich, Langmuir, Dubinin-Radushkevich, and Temkin isotherm equations using linear correlation coefficient. Langmuir isotherm gave the best correlation of adsorption for all the adsorbents studied. Thermodynamic study showed that adsorption of AO on ACC (with a more negative Gibbs free energy value) is more favoured. BFA which was used without any pretreatment showed high surface area, pore volume and pore size exhibiting its potential to be used as an adsorbent for the removal of AO

  14. Adsorption of Ti on LiAlH4 surfaces studied by band structure calculations

    International Nuclear Information System (INIS)

    Loevvik, O.M.

    2004-01-01

    LiAlH 4 is a potential light-weight hydrogen storage material if hydrogenation can be made reversible. In NaAlH 4 this may be done by adding small amounts of Ti, but the same effect has not yet been observed in LiAlH 4 . To understand these mechanisms, detailed studies of the materials with and without the additive are necessary. In this study, two-dimensional slabs representing the open (0 1 0) and densely packed (1 0 1) surfaces of LiAlH 4 have been used to model adsorption of titanium atoms on those surfaces. The results show that the Ti atom tends to move below the surface towards interstitial sites rather than binding to a Li ion or AlH 4 complex at the surface

  15. Electron stimulated desorption study of oxygen adsorption on tungsten

    International Nuclear Information System (INIS)

    Prince, R.H.; Floyd, G.R.

    1978-01-01

    The adsorption of oxygen on a polycrystalline tungsten surface at approximately 800 K has been studied by means of electron stimulated desorption (ESD). Although precision gas dosing was not employed, the initial sticking probability for dissociative adsorption appears to be essentially unity, while the variation with coverage suggests that a high degree of order exists and that precursor state kinetics are significant. A most noticeable and reproducible discontinuity in ESD parameters occurs at a fractional coverage theta approximately 0.8 (exposure approximately 1.4 X 10 15 molecules/cm 2 incident) which is interpreted as an order-disorder transition within a single (β 1 ) chemisorption state, and results in an increase in the ionic desorption cross-section by a factor of approximately 1.26. A discussion of the adsorption kinetics and the disorder transition is given in terms of current models of dissociative adsoption which include the effects of nearest neighbour lateral interactions. (Auth.)

  16. Comparative study of strontium adsorption on dioctahedral and trioctahedral smectites

    International Nuclear Information System (INIS)

    Galambos, M.; Rosskopfova, O.; Krajnak, A.; Rajec, P.; Osacky, M.; Comenius University, Bratislava

    2012-01-01

    Slovak bentonites characterized by good rheological, mineralogical and chemical stability are considered as suitable sealing barriers for construction of Slovak deep geological repository for high-level radioactive waste and spent nuclear fuel. There is several Slovak bentonite deposits, bentonites of which have appropriate adsorption properties meeting the geotechnical requirements for this type of barriers. Study of adsorption properties of bentonites (mainly smectites) is an essential step for developing the migration model long-lived corrosion and activation products, and fission products of uranium. Nuclear wastes contain the most important nuclear fission products, β-emitter 90 Sr with long half-life, biological half-life and high mobility. The present paper investigates and compares the strontium adsorption properties of bentonites of different mineral composition consisted mainly of dioctahedral and trioctahedral smectites. (author)

  17. 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}.

  18. Thermodynamic study on the adsorption of strontium on polyantimonic acid exchanger

    International Nuclear Information System (INIS)

    Li Mingyu; Chen Jing; Wang Jianchen; Zhao Jing

    2007-01-01

    The adsorption of strontium on the polyantimonic acid adsorbent was studied. The equilibrium data for the adsorption of strontium on polyantimonic acid exchanger from aqueous solutions were obtained and correlated with Langmuir-type and Freundlich-type isotherm equation within the temperature range of 293-323 K and the experimental concentration range. Freundlich adsorption isotherms and the isosteric enthalpy indicate that the adsorption of strontium on polyantimonic acid is an endothermic process from aqueous solutions. The enthalpy, free energy, and entropy of adsorption were calculated. The results indicate that the adsorption process is a complex interaction of physical and chemical processes. The adsorption behaviors were reasonably explained. (authors)

  19. Reactivity of hydrogen contained in Raney nickel for ethylene hydrogenation studied by means of a tritium tracer

    International Nuclear Information System (INIS)

    Miyatani, Daisaku; Takeuchi, Toyosaburo.

    1979-01-01

    Reactivity of hydrogen contained in Raney nickel with ethylene was studied by using a tritium tracer. Hydrogen in Raney nickel was previously labeled with tritium and distinguished from hydrogen introduced during the hydrogenation reaction. The reactivity of the contained hydrogen was determined by measurement of the radioactivity of ethane produced in the hydrogenation. Ethylene reacted with hydrogen in Raney nickel for no supply of hydrogen during the hydrogenation. However, when ethylene was hydrogenated by both hydrogen in Raney nickel and introduced hydrogen, over 99% of the ethylene reacted with the introduced hydrogen and hardly reacted with the contained hydrogen. (author)

  20. Adsorption and activation of methane and methanol on Pt(100) surface: a density functional study; Adsorption et activation du methane et du methanol sur la surface (100) du platine: une etude par la fonctionnelle de la densite

    Energy Technology Data Exchange (ETDEWEB)

    Moussounda, P.S

    2006-11-15

    The activation of methane (CH{sub 4}) and methanol (CH{sub 3}OH) on Pt(100) surface has been investigated using density functional theory calculations based on plane-wave basis and pseudo-potential. We optimised CH{sub 4}/Pt(100) system. The calculated adsorption energies over the top, bridge and hollow sites are small, weakly dependent on the molecular orientation. The nature of the CH{sub 4}-Pt interaction was examined through the electronic structure changes. The adsorption of methyl (CH{sub 3}) and hydrogen (H) and the co-adsorption of CH{sub 3}+H were also calculated. From these results, we examined the dissociation of CH{sub 4} to CH{sub 3}+H, and the activation energies found are in good agreement with the experimental and theoretical values. The activation of CH{sub 3}OH/Pt(100) has been studied. All the sites have almost the same adsorption energy. The adsorption of oxygen (O) and the co-adsorption of CH{sub 4} and O were also examined. In addition, the formation of CH{sub 3}OH assuming a one-step mechanism step via the co-adsorption of CH{sub 4}+O has been studied and the barrier height was found to be high. (authors)

  1. Enhanced hydrogen storage on Li-doped defective graphene with B substitution: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yanan [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Chu, Wei, E-mail: chuwei1965@scu.edu.cn [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Jing, Fangli [School of Chemical Engineering, Sichuan University, Chengdu 610065, Sichuan (China); Zheng, Jian [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang, 621010 (China); Sun, Wenjing [China-America Cancer Research Institute, Key Laboratory for Medical Molecular Diagnostics of Guangdong Province, Guangdong Medical University, Dongguan, Guangdong 523808 (China); Xue, Ying [Key Laboratory Green Chemistry & Technology of Ministry of Education (MOE), College of Chemistry, Sichuan University, Chengdu 610064, Sichuan (China)

    2017-07-15

    Highlights: • Li atoms were found to be well dispersed on defective structures without clustering. • First H{sub 2} with five different initial configurations on Li/MV, Li/DV, Li/BMV, Li/BDV were explored in order. • Each system could bind up to three H{sub 2} molecules with hydrogen average adsorption energies close to the range of 0.2–0.4 eV. • H{sub 2} molecules bind with systems through weak electrostatic interaction between Li cation and induced H{sub 2} dipole. • H{sub 2} adsorption and desorption on the studied systems can process under ambient conditions. - Abstract: The characteristics of hydrogen adsorption on Li-doped defective graphene systems were investigated using density functional theory (DFT) calculations. Four types of defective structures were selected. Li atoms were well dispersed on the defective graphene without clustering, evidenced by the binding energy value between Li and defective graphene than that of Li-Li{sub x}. Additionally, as the amount of adsorbed H{sub 2} molecules increase, the H{sub 2} molecules show tilting configuration toward the Li adatom. This is beneficial for more hydrogen adsorption under the electrostatic interaction. On these four stable structures, there were up to three polarized H{sub 2} molecules adsorbed on per Li adatom, with the average hydrogen adsorption energy in the range of approximately 0.2–0.4 eV. These results provide new focus on the nature of Li-doped defective graphene with sometimes B substitution medium, which could be considered as a promising candidate for hydrogen storage.

  2. Equilibrium Studies of Fluoride Adsorption onto a Ferric Poly ...

    African Journals Online (AJOL)

    African countries along the Great Rift Valley are among areas of the world where excess fluoride in water sources is a major public health problem. In this work, the removal of fluoride (F) from water solutions using a ferric poly-mineral (FPM) from Kenya was therefore studied using batch adsorption experiments. The effect of ...

  3. Adsorption Study of Cobalt on Treated Granular Activated Carbon

    OpenAIRE

    Y. V. Hete; S. B. Gholase; R. U. Khope

    2012-01-01

    This study is carried out for the removal of cobalt from aqueous solution using granular activated carbon in combination with p-nitro benzoic acid at temperature 25±1 °C. The adsorption isotherm of cobalt on granular activated carbon has been determined and the data fitted reasonably well to the Langmuir and Freundlich isotherm for activated carbon.

  4. Adsorption Study of Cobalt on Treated Granular Activated Carbon

    Directory of Open Access Journals (Sweden)

    Y. V. Hete

    2012-01-01

    Full Text Available This study is carried out for the removal of cobalt from aqueous solution using granular activated carbon in combination with p-nitro benzoic acid at temperature 25±1 °C. The adsorption isotherm of cobalt on granular activated carbon has been determined and the data fitted reasonably well to the Langmuir and Freundlich isotherm for activated carbon.

  5. Adsorption dynamics and equilibrium studies of Zn (II) onto chitosan

    Indian Academy of Sciences (India)

    Unknown

    Adsorption dynamics and equilibrium studies of Zn (II) onto chitosan. G KARTHIKEYAN*, K ANBALAGAN and N MUTHULAKSHMI ANDAL. Department of Chemistry, Gandhigram Rural Institute – Deemed University, Gandhigram 624 302, India e-mail: drg_karthikeyan@rediffmail.com. MS received 3 June 2003; revised 12 ...

  6. Adsorption of H atoms on cubic Er2O3 (0 0 1) surface: A DFT study

    International Nuclear Information System (INIS)

    Mao, Wei; Chikada, Takumi; Shimura, Kenichiro; Suzuki, Akihiro; Yamaguchi, Kenji; Terai, Takayuki

    2013-01-01

    First-principles plane wave calculations based on spin-polarized density functional theory (DFT) and generalized gradient approximation (GGA) have been used to study the adsorption of H atoms on cubic Er 2 O 3 (0 0 1) surface. We identify stable adsorption positions and find that H preferentially adsorbs on top of fourfold-hollow sites and transfers electrons to the surface, resulting in the formations of covalent bonds to the nearest neighboring four oxygen atoms. In the most energetically favorable adsorption sites, It was found that H bonds with O atoms at the cubic Er 2 O 3 (0 0 1) surface with an adsorption energy of −295.68 kJ mol −1 at coverage 1/8 ML, and the adsorption energy is inclined to decrease with the increase of H coverage (>1/4 ML). In addition, our calculations indicate that the dissociative H atom configurations have adsorption energies that are at least 152.64 kJ mol −1 greater than the H 2 molecule configurations on the surface. These results discussed in the context of erbium oxide slabs are employed to rationalize some processes regarding to the hydrogen isotope permeation behavior of tritium permeation barrier

  7. Liquefaction chemistry and kinetics: Hydrogen utilization studies

    Energy Technology Data Exchange (ETDEWEB)

    Rothenberger, K.S.; Warzinski, R.P.; Cugini, A.V. [Pittsburgh Energy Technology Center, PA (United States)] [and others

    1995-12-31

    The objectives of this project are to investigate the chemistry and kinetics that occur in the initial stages of coal liquefaction and to determine the effects of hydrogen pressure, catalyst activity, and solvent type on the quantity and quality of the products produced. The project comprises three tasks: (1) preconversion chemistry and kinetics, (2) hydrogen utilization studies, and (3) assessment of kinetic models for liquefaction. The hydrogen utilization studies work will be the main topic of this report. However, the other tasks are briefly described.

  8. Pore size distribution and supercritical hydrogen adsorption in activated carbon fibers

    Science.gov (United States)

    Purewal, J. J.; Kabbour, H.; Vajo, J. J.; Ahn, C. C.; Fultz, B.

    2009-05-01

    Pore size distributions (PSD) and supercritical H2 isotherms have been measured for two activated carbon fiber (ACF) samples. The surface area and the PSD both depend on the degree of activation to which the ACF has been exposed. The low-surface-area ACF has a narrow PSD centered at 0.5 nm, while the high-surface-area ACF has a broad distribution of pore widths between 0.5 and 2 nm. The H2 adsorption enthalpy in the zero-coverage limit depends on the relative abundance of the smallest pores relative to the larger pores. Measurements of the H2 isosteric adsorption enthalpy indicate the presence of energy heterogeneity in both ACF samples. Additional measurements on a microporous, coconut-derived activated carbon are presented for reference.

  9. Pore size distribution and supercritical hydrogen adsorption in activated carbon fibers

    International Nuclear Information System (INIS)

    Purewal, J J; Kabbour, H; Ahn, C C; Fultz, B; Vajo, J J

    2009-01-01

    Pore size distributions (PSD) and supercritical H 2 isotherms have been measured for two activated carbon fiber (ACF) samples. The surface area and the PSD both depend on the degree of activation to which the ACF has been exposed. The low-surface-area ACF has a narrow PSD centered at 0.5 nm, while the high-surface-area ACF has a broad distribution of pore widths between 0.5 and 2 nm. The H 2 adsorption enthalpy in the zero-coverage limit depends on the relative abundance of the smallest pores relative to the larger pores. Measurements of the H 2 isosteric adsorption enthalpy indicate the presence of energy heterogeneity in both ACF samples. Additional measurements on a microporous, coconut-derived activated carbon are presented for reference.

  10. Wind to Hydrogen in California: Case Study

    Energy Technology Data Exchange (ETDEWEB)

    Antonia, O.; Saur, G.

    2012-08-01

    This analysis presents a case study in California for a large scale, standalone wind electrolysis site. This is a techno-economic analysis of the 40,000 kg/day renewable production of hydrogen and subsequent delivery by truck to a fueling station in the Los Angeles area. This quantity of hydrogen represents about 1% vehicle market penetration for a city such as Los Angeles (assuming 0.62 kg/day/vehicle and 0.69 vehicles/person) [8]. A wind site near the Mojave Desert was selected for proximity to the LA area where hydrogen refueling stations are already built.

  11. Adsorptive separation of ethylene/ethane mixtures using carbon nanotubes: a molecular dynamics study

    International Nuclear Information System (INIS)

    Tian, Xingling; Zhou, Bo; Wang, Zhigang; Yang, Zaixing; Xiu, Peng

    2013-01-01

    Ethylene/ethane separation is a very important process in the chemical industry. Traditionally, this process is achieved by cryodistillation, which is extremely energy-intensive. The adsorptive separation is an energy-saving and environmentally benign alternative. In this study, we employ molecular dynamics simulations to study the competitive adsorption of an equimolar mixture of gaseous ethane and ethylene inside single-walled carbon nanotubes (SWNTs) of different diameters at room temperature. We find that for narrow SWNTs, i.e. the (6, 6) and (7, 7) SWNTs, the selectivities towards ethane, f selec , can reach values of 3.1 and 3.7, respectively. Such high selectivities are contrary to the opinion of many researchers that the adsorptive separation of an ethylene/ethane mixture by means of dispersion interaction is difficult due to the same carbon number of ethane and ethylene. The key for our observation is that the role of dispersion interaction of ethane's additional two hydrogen atoms with the SWNT becomes significant under extreme confinement. Interestingly, the (8, 8) SWNT prefers ethylene to ethane with f selec = 0.6. For wider SWNTs, f selec converges to ∼1. The mechanisms behind these observations, as well as the kinetics of single-file nanopore filling and kinetics of confined gas molecules are discussed. Our findings suggest that efficient ethane/ethylene separation can be achieved by using bundles/membranes of SWNTs with appropriate diameters. (paper)

  12. Breakthrough Adsorption Study of Crude Oil Removal Using Buffing Dust

    Science.gov (United States)

    Setyaningsih, L. W. N.; Yuliansyah, A. T.; Prasetyo, A.; Arimanintan, S. K.; Putri, D. R.

    2018-05-01

    The utilization of leather industry solid waste as adsorbent to separate oil from water emulsions of surfactant flooding process is a solution that is relatively inexpensive. This study was conducted aiming to obtain a mathematical model that is appropriate for the adsorption process of crude oil by buffing dust in emulsion phase with a continuous adsorption method. Variations in the column adsorption experiments were carried out, such as: flow rate of feed of water-crude oil-surfactant, the concentration of crude oil in the feed, and mass of adsorbent used. Data were evaluated using three models: Adams Bohart, Thomas and Yan. Best results are obtained on the following conditions, the feed flow rate of 60 mL/minute, the crude oil concentration in feed is 1.5% volume and the mass of adsorbent used was 10 g. The values of kinetic constant and adsorption capacity obtained from Yan Model was 21.7774 mL/mg/minute and 220.9581 mg/g with the relative error obtained is 5.4424%.

  13. Study on uranium adsorption ability of tannix resin from solution

    International Nuclear Information System (INIS)

    Le Thi Kim Dung; Le Quang Thai; Nguyen Lanh; Le Ngoc Thuy

    2004-01-01

    During past years, generated liquid waste from uranium ore processing has been treated by co-precipitation method in ITRRE. In this liquid waste treatment process, mixing liquid waste and lime, decantation, filtration of precipitate were implemented. The treated fluid has underlimited toxic concentration and ensures for moving into environment. Residue was dried and packed into drums as low level radioactive waste. Next to the advantages of this method such as simplest technology, cheapest cost, easy operation. Some amount of secondary radioactive waste as noncombustible materials must be stored with complicated technologies a highly cost. We have been researching a new liquid waste treatment system replaceable precipitation system. In the new process, insoluble tannin is utilized as adsorbent of uranium liquid waste. Advantage of insoluble tannin is expected to be possible to reduce its volume incineration as well as its adsorption ability. Those are the reasons why tannix resin is used this research subject. In this subject, we have studied adsorption capacity of uranium in Tannix, relation of adsorption rate and pH, the change of adsorption ability of column system, the pyrolysis curve of dried Tannix (author)

  14. The Study of Cr3+ Adsorption Wukirsari Pumice

    International Nuclear Information System (INIS)

    Samin; Susanna TS

    2002-01-01

    As an alternative to solve an environmental problem of Cr 3+ , the use of Wukirsari pumice has been studied. Before used as an adsorbent. 100-200 mesh of Wukirsari pumice was washed and calcinate. The elements composition of adsorbent was analyzed using Atomic Adsorption Spectrophotometer (AAS) method and presented as their oxides. After calcination, the pumice was saturated by NaCI and then converted to its ceramic. The mineral composition of pumice and its ceramic was determined using XRD method. Experimental results show optimum temperature for calcination was 500 o C and 5 hours duration of contact time was found from adsorption of Na + , with the value of 505 mg/g pumice. The other results show that pH of the solution influence the adsorption. The ion exchange between Na + and Cr 3+ did not follow ideal solution, and one ion Cr 3+ could replace only one ion Na + hence optimum adsorption of Cr 3+ was 1141.47 mg/g pumice. The data XRD shows that mineral composition of the pumice was magnetite, anorthite, and montmorilonite, while composition of its ceramic was feldspar and cristobalite. (author)

  15. Effect of hydrogen adsorption on the formation and annealing of Stone-Wales defects in graphene

    Science.gov (United States)

    Podlivaev, A. I.; Openov, L. A.

    2015-12-01

    The heights of energy barriers preventing the formation and annealing of Stone-Wales defects in graphene with a hydrogen atom adsorbed on the defect or in its immediate vicinity have been calculated using the atomistic computer simulation. It has been shown that, in the presence of hydrogen, both barriers are significantly lower than those in the absence of hydrogen. Based on the analysis of the potential energy surface, the frequency factors have been calculated for two different paths of the Stone-Wales transformation, and the temperature dependences of the corresponding annealing times of the defects have been found. The results obtained have been compared with the first-principles calculations and molecular dynamics data.

  16. 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.

  17. 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....

  18. 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.

  19. First-principles study of H, O, and N adsorption on metal embedded carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Li, Detian [Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Institute of Physics, Lanzhou, Gansu 730000 (China); Institute of Micro-nano Structures & Optoelectronics, Wenzhou University, Wenzhou, Zhejiang 325035 (China); Luo, Haijun, E-mail: luohaijun@wzu.edu.cn [Institute of Micro-nano Structures & Optoelectronics, Wenzhou University, Wenzhou, Zhejiang 325035 (China); Cai, Jianqiu [Institute of Micro-nano Structures & Optoelectronics, Wenzhou University, Wenzhou, Zhejiang 325035 (China); Cheng, Yongjun [Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Institute of Physics, Lanzhou, Gansu 730000 (China); Shao, Xiji [Institute of Micro-nano Structures & Optoelectronics, Wenzhou University, Wenzhou, Zhejiang 325035 (China); Dong, Changkun, E-mail: dck@wzu.edu.cn [Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Institute of Physics, Lanzhou, Gansu 730000 (China); Institute of Micro-nano Structures & Optoelectronics, Wenzhou University, Wenzhou, Zhejiang 325035 (China)

    2017-05-01

    Highlights: • Ni or Fe embedment and high atomic adsorption coverage benefit applications like hydrogen storage and field emission. • Ni or Fe embedment could help tune the catalytic properties. • Ni or Fe embedment enhances the adatom-SWNT interaction significantly. - Abstract: The density functional theory calculation has been conducted to investigate the structural and electronic properties, including the adsorption energies, bond structures, work functions, charge transfer behaviors, and density of states for pristine, Ni-, and Fe-embedded capped (5, 5) single-walled carbon nanotubes (SWNTs) with different coverage of atomic hydrogen, oxygen, and nitrogen adsorptions. Ni or Fe embedment enhances the adatom-SWNT interactions significantly for three kinds of gas atoms with the increases of the adsorption energies. The SWNT work function drops with H adsorption, while Ni or Fe embedment assists further the reduction. When increasing the coverage, the adsorption energy decreases and the work function climbs for O adsorption, but the nitrogen adsorption energy increases. The Bader charge transfer analysis implies that the cap possesses higher oxygen reduction activities than the tube, and the density of states analysis shows that Ni or Fe embedment deepens the C-adatom hybridizations.

  20. Influence of nitrogen doping in sumanene framework toward hydrogen storage: A computational study.

    Science.gov (United States)

    Reisi-Vanani, Adel; Shamsali, Fatemeh

    2017-09-01

    Two conditions are important to obtain appropriate substances for hydrogen storage; high surface area and fitting binding energy (BE). Doping is a key strategy that improves BE. We investigated hydrogen adsorption onto twenty six nitrogen disubstituted isomers of sumanene (C 19 N 2 H 12 ) by MP2/6-311++G(d,p)//B3LYP/6-31+G(d) and M06-2X/6-31+G(d) levels of theory. Effect of nitrogen doping in different positions of sumanene was checked. To obtain better BE, basis set superposition error (BSSE) and zero point energy (ZPE) corrections were used. Anticipating of adsorption sites and extra details about adsorption process was done by molecular electrostatic potential (MEP) surfaces. Various types of density of state (DOS) diagrams such as total DOS (TDOS), projected DOS (PDOS) and overlap population DOS (OPDOS) and natural bond orbital (NBO) analysis were used to find better insight on the adsorption properties. In addition of temperature depending of the BE, HOMO-LUMO gap (HLG), dipole moment, reactivity and stability, bowl depth and natural population analysis (NPA) of the isomers were studied. A physisorption mechanism for adsorption was proposed and a trivial change was seen. Place of nitrogen atoms in sumanene frame causes to binding energy increases or decreases compared with pristine sumanene. The best and the worst isomers and category of isomers were suggested. Copyright © 2017 Elsevier Inc. All rights reserved.

  1. High temperature hydrogen sulfide adsorption on activated carbon - I. Effects of gas composition and metal addition

    Science.gov (United States)

    Cal, M.P.; Strickler, B.W.; Lizzio, A.A.

    2000-01-01

    Various types of activated carbon sorbents were evaluated for their ability to remove H2S from a simulated coal gas stream at a temperature of 550 ??C. The ability of activated carbon to remove H2S at elevated temperature was examined as a function of carbon surface chemistry (oxidation, thermal desorption, and metal addition), and gas composition. A sorbent prepared by steam activation, HNO3 oxidation and impregnated with Zn, and tested in a gas stream containing 0.5% H2S, 50% CO2 and 49.5% N2, had the greatest H2S adsorption capacity. Addition of H2, CO, and H2O to the inlet gas stream reduced H2S breakthrough time and H2S adsorption capacity. A Zn impregnated activated carbon, when tested using a simulated coal gas containing 0.5% H2S, 49.5% N2, 13% H2, 8.5% H2O, 21% CO, and 7.5% CO2, had a breakthrough time of 75 min, which was less than 25 percent of the length of breakthrough for screening experiments performed with a simplified gas mixture of 0.5% H2S, 50% CO2, and 49.5% N2.

  2. Adsorption of NO2 molecules on armchair phosphorene nanosheet for nano sensor applications - A first-principles study.

    Science.gov (United States)

    Nagarajan, V; Chandiramouli, R

    2017-08-01

    The electronic and NO 2 adsorption properties of hydrogenated armchair phosphorene nanosheet device is investigated through density functional theory (DFT) and non-equilibrium Green's function method (NEGF). The armchair phosphorene nanosheet is used for the detection of NO 2 gas in phosphorene molecular device. The DOS spectrum demonstrates the change in peak maxima due to transfer of electrons between NO 2 gas and phosphorene base material. The change in the peak amplitude is observed along the valance band as well as in the conduction band in the transmission spectrum of phosphorene device. I-V characteristics support the change in the current upon adsorption of NO 2 gas molecule on phosphorene molecular device. Using formation energy, structural stability of phosphorene nanosheet has been studied. The adsorption properties of NO 2 on phosphorene nanosheet have also been investigated with the help of adsorption energy, Mulliken charge and Bader charge analysis. In order to ascertain the selectivity of NO 2 gas along phosphorene molecular device in the ambient condition, the adsorption behavior of O 2 and CO 2 is also studied. The findings of the present work confirm that phosphorene molecular device can be used as a NO 2 gas sensor and also the influence of Al substitution in phosphorene nanosheet device is explored and reported. Copyright © 2017 Elsevier Inc. All rights reserved.

  3. Adsorption Studies for Arsenic Removal Using Activated Moringa oleifera

    OpenAIRE

    T. Sumathi; G. Alagumuthu

    2014-01-01

    A new low cost adsorbent, activated Moringa oleifera has been developed for aqueous arsenic removal. Batch experiments were revealed that As removal was up to 71.3% using activated Moringa oleifera. Kinetics studies revealed that Langmuir isotherm was followed with a better correlation than the Freundlich isotherm. The thermodynamic parameters such as ΔH, ΔS, and ΔG were computed from the experimental data. These values show that the adsorption is endothermic and spontaneous in nature. Thus, ...

  4. Study of water vapour adsorption kinetics on aluminium oxide materials

    Science.gov (United States)

    Livanova, Alesya; Meshcheryakov, Evgeniy; Reshetnikov, Sergey; Kurzina, Irina

    2017-11-01

    Adsorbents on the basis of active aluminum oxide are still of demand on the adsorbent-driers market. Despite comprehensive research of alumina adsorbents, and currently is an urgent task to improve their various characteristics, and especially the task of increasing the sorption capacity. In the present work kinetics of the processes of water vapours' adsorption at room temperature on the surface of desiccant samples has been studied. It was obtained on the basis of bayerite and pseudoboehmite experimentally. The samples of pseudoboehmite modified with sodium and potassium ions were taken as study objects. The influence of an adsorbent's grain size on the kinetics of water vapours' adsorption was studied. The 0.125-0.25 mm and 0.5-1.0 mm fractions of this sample were used. It has been revealed that the saturation water vapor fine powder (0.125-0.25 mm) is almost twofold faster in comparison with the sample of fraction 0.5-1.0 mm due to the decrease in diffusion resistance in the pores of the samples when moving from the sample of larger fraction to the fine-dispersed sample. It has been established that the adsorption capacity of the pseudoboehmite samples, modified by alkaline ions, is higher by ˜40 %, than for the original samples on the basis of bayerite and pseudoboehmite.

  5. Phosphate adsorption from wastewater using zirconium (IV) hydroxide: Kinetics, thermodynamics and membrane filtration adsorption hybrid system studies.

    Science.gov (United States)

    Johir, M A H; Pradhan, M; Loganathan, P; Kandasamy, J; Vigneswaran, S

    2016-02-01

    Excessive phosphate in wastewater should be removed to control eutrophication of water bodies. The potential of employing amorphous zirconium (Zr) hydroxide to remove phosphate from synthetic wastewater was studied in batch adsorption experiments and in a submerged membrane filtration adsorption hybrid (MFAH) reactor. The adsorption data satisfactorily fitted to Langmuir, pseudo-first order and pseudo-second order models. Langmuir adsorption maxima at 22 °C and pHs of 4.0, 7.1, and 10.0 were 30.40, 18.50, and 19.60 mg P/g, respectively. At pH 7.1 and temperatures of 40 °C and 60 °C, they were 43.80 and 54.60 mg P/g, respectively. The thermodynamic parameters, ΔG° and ΔS° were negative and ΔH° was positive. FTIR, zeta potential and competitive phosphate, sulphate and nitrate adsorption data showed that the mechanism of phosphate adsorption was inner-sphere complexation. In the submerged MFAH reactor experiment, when Zr hydroxide was added at doses of 1-5 g/L once only at the start of the experiment, the removal of phosphate from 3 L of wastewater containing 10 mg P/L declined after 5 h of operation. However, when Zr hydroxide was repeatedly added at 5 g/L dose every 24 h, satisfactory removal of phosphate was maintained for 3 days. Copyright © 2015 Elsevier Ltd. All rights reserved.

  6. Nitrotyrosine adsorption on defective graphene: A density functional theory study

    Science.gov (United States)

    Majidi, R.; Karami, A. R.

    2015-06-01

    We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

  7. Graphene oxide and adsorption of chloroform: A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Kuisma, Elena; Hansson, C. Fredrik; Lindberg, Th. Benjamin; Gillberg, Christoffer A.; Idh, Sebastian; Schröder, Elsebeth, E-mail: schroder@chalmers.se [Quantum Device Physics Laboratory, Microtechnology and Nanoscience (MC2), Chalmers University of Technology, SE-412 96 Göteborg (Sweden)

    2016-05-14

    Chlorinated hydrocarbon compounds are of environmental concerns, since they are toxic to humans and other mammals, and are widespread, and exposure is hard to avoid. Understanding and improving methods to reduce the amount of the substances are important. We present an atomic-scale calculational study of the adsorption of chlorine-based substance chloroform (CHCl{sub 3}) on graphene oxide, as a step in estimating the capacity of graphene oxide for filtering out such substances, e.g., from drinking water. The calculations are based on density functional theory, and the recently developed consistent-exchange functional for the van der Waals density-functional method is employed. We obtain values of the chloroform adsorption energy varying from roughly 0.2 to 0.4 eV per molecule. This is comparable to previously found results for chloroform adsorbed directly on clean graphene, using similar calculations. In a wet environment, like filters for drinking water, the graphene will not stay clean and will likely oxidize, and thus adsorption onto graphene oxide, rather than clean graphene, is a more relevant process to study.

  8. Wind-Battery-Hydrogen Integration Study

    Energy Technology Data Exchange (ETDEWEB)

    Fingersh, L. J.

    2004-05-01

    A study was performed to examine the possibility of using batteries and Hydrogen systems to add dispatchability to wind power. A second study examined the production of hydrogen by wind power for sale into a fuels market. Calendar year 2002 load information from the California ISO was combined with 2002 generated wind power from the Lake Benton wind farm in Minnesota. Control systems were developed and optimized, and grid operation for 2002 was simulated with batteries, electrolyzers, fuel cells or other elements. This report presents the results of the two studies.

  9. 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.

  10. A DFT and QTAIM study of the adsorption of organic molecules over the copper-doped coronene and circumcoronene

    Science.gov (United States)

    Malček, Michal; Cordeiro, M. Natalia D. S.

    2018-01-01

    Graphene based materials are nowadays extensively studied because of their potential applications as gas sensors, biosensors or adsorbents. Doping the graphene surface with heteroatoms or transition metals can improve its electronic properties and chemical reactivity. Polyaromatic hydrocarbons coronene and circumcoronene can be used as models of tiny graphene quantum dots. The adsorption of a set of organic molecules (water, hydrogen peroxide, hydrogen sulfide, methanol, ethanol and oxygen molecule) over the copper-doped coronene and circumcoronene was theoretically studied using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM). In the case of coronene, only one site was considered for the Cu-doping, whereas in the case of circumcoronene being a polyaromatic hydrocarbon composed of 54 carbon atoms, three different sites for Cu-doping were considered. For the systems under study, the adsorption of O2 was found energetically the most favorable, with energetic outcome ranging from -3.1 to -3.7 eV related to the position of dopant Cu atom. Changes in the topology of charge densities at Cu and in its vicinity after the adsorption of studied molecules were investigated in the framework of QTAIM. In addition, QTAIM analysis of bond critical points (BCP) was employed to study the character of the newly formed chemical bonds. The results of this study point out the suitability of Cu-doped graphene materials as sensors and/or adsorbents in practical applications.

  11. Adsorption/oxidation of hydrogen sulfide on nitrogen-containing activated carbons

    Energy Technology Data Exchange (ETDEWEB)

    Adib, F.; Bagreev, A.; Bandosz, T.J.

    2000-02-22

    Wood-based activated carbon was modified by impregnation with urea and heat treatment at 450 and 950 C. The chemical and physical properties of materials were determined using acid/base titration, FTIR, thermal analysis, IGC, and sorption of nitrogen. The surface features were compared to those of a commercial urea-modified carbon. Then, the H{sub 2}S breakthrough capacity tests were carried out, and the sorption capacity was evaluated. The results showed that urea-modified sorbents have a capacity similar to that of the received material; however, the conversion of hydrogen sulfide to a water-soluble species is significantly higher. It happens due to a high dispersion of basic nitrogen compounds in the small pores of carbons, where oxidation of hydrogen sulfide ions to sulfur radicals followed by the creation of sulfur oxides and sulfuric acid occurs. It is proposed that the process proceeds gradually, from small pores to larger, and that the degree of microporosity is an important factor.

  12. Reactivity of a reduced metal oxide surface: hydrogen, water and carbon monoxide adsorption on oxygen defective rutile TiO 2( 1 1 0 )

    Science.gov (United States)

    Menetrey, M.; Markovits, A.; Minot, C.

    2003-02-01

    The reactivity at reduced surface differs from that on the stoichiometric perfect surfaces. This does not originate uniquely from the modification of the coordination; electron count also is determining. The general trend is a decrease of the heat of adsorption on the metal cations. The reactivity decreases at sites in the vicinity of the defects due to the reduction induced by the O vacancies. At the defect site the decrease is less pronounced for H, H 2, CO and molecular H 2O. In the case of H 2O dissociative adsorption, the defect site is more reactive than the perfect surface. Thus, a hydration converting the defective-reduced TiO 2 to the hydrogenated non-defective-reduced surface is easy. The resulting structure possesses surface hydroxyl groups. It is probably the easiest way to form the hydrogenated non-defective surface. On TiO 2, the defective surface requires very anhydrous conditions.

  13. Measurement of solubility of hydrogen isotopes in Li-Pb by adsorption and desorption method

    International Nuclear Information System (INIS)

    Edao, Yuki; Katayama, K.; Fukada, S.

    2014-01-01

    Measurement of tritium solubility in lithium lead eutectic alloy (Li-Pb) has been performed under the Japan-US collaboration work of 'TITAN'. The present paper reports that results of H and D solubility in Li-Pb which melted in an alumina tube determined by means of a constant volume method, and also reports an experimental apparatus for measurement of tritium solubility in Li-Pb in a tungsten crucible is improved and examined in the STAR facility of the Idaho National Laboratory. It was shown that H solubility in Li-Pb was easily influenced by impurities, interaction with surrounding materials and evaporated Li-Pb. The influences were suggested to be caused by large scattering among the previously reported data on solubility of hydrogen isotopes in Li-Pb. (author)

  14. Study of heterogeneous catalytic processes over cobalt, molybdenum and cobalt-molybdenum catalysts supported on alumina by temperature-programmed desorption and temperature-programmed reaction. 1. Adsorption of hydrozen

    International Nuclear Information System (INIS)

    Rozanov, V.V.; Tsao Yamin; Krylov, O.V.

    1996-01-01

    Hydrogen adsorption on reduced, sulphidized and reoxidized specimens of molybdenum-and cobalt-molybdenum-containing catalysts applied on aluminium oxide has been studied by the method of thermal desorption (TD). Comparison of TD spectra of hydrogen and data of X-ray phase analysis of the specimens and mass-spectrometric analysis of the products desorbed from the surface of catalysts after their successive reduction sulphidizing, carbonizing and reoxidation permitted a correlation between various forms of hydrogen adsorption and certain centres on the surface of the catalysts. 12 refs., 2 figs

  15. Kinetic and equilibrium study of adsorption of di-azo dyes on commercial activated carbon

    International Nuclear Information System (INIS)

    Hyali, E.A.S.A.; Abady, T.G.A.

    2013-01-01

    This research work is concerned with studying the adsorption of a number of di-azo dyes on commercial activated carbon (CAC). The synthesized dyes vary in their structures by the central parts. which are either ortho, meta or para phenvlene diamine. This variation affects the linearity of molecules, their spatial arrangement and electron movement throughout the molecule by resonance. Factors a fleeting adsorption process, such as the efiect of contact time, initial concentration, p1-I of the adsorption medium, adsorbent dose, effect of solvent and temperature were studied. The results indicated that, the adsorption process is fast in the first 10 mm, then gradually decreased with time and approaches maximum within 70-80 min for all the studied dyes. The increase of initial concentration and temperature decreased the adsorption efficiency. The results also shows that, the adsorption is found to be more efficient at low Ph value. The increase of the adsorbent dose increases the adsorption efficiency and decreases its capacity. The variation of solvent (ethanol-water ratio) indicates that the decrease of dielectric constant lowers the adsorption efficiency. The study included application of three adsorption isotherms, Freundlich, Langmuir and Tempkin on the experimental data of the studied systems. The results indicated that, Freundlich isotherm fits better the adsorption data. Kinetic analysis of the adsorption data was also conducted by employing 4 kinetic models; pseudo first order and pseudo second order, Elovich and intra particle diffusion equations. The results obtained conclude that, the studied systems follow the Pseudo second order model. (author)

  16. Adsorption separation factors for hydrogen--deuterium (H/sub 2/-HD-D/sub 2/) mixtures on synthetic mordenite at 48 to 62/sup 0/K. [Reaction Kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Parbuzin, V S; Kuryakov, Yu N

    1975-07-01

    The temperature dependence of selectivity has been determined for the adsorption of hydrogen isotopes by sodium mordenite. Heats and entropies of exchange of the isotopic molecules in the gas-zeolite system have been calculated from the experimental results. (auth)

  17. 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)

  18. A density functional theory study of the TMG adsorption on the GaN surface

    Energy Technology Data Exchange (ETDEWEB)

    Ptasinska, Maria; Soltys, Jakub; Piechota, Jacek [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Krukowski, Stanislaw [Interdisciplinary Centre for Materials Modelling, University of Warsaw, ul. Pawinskiego 5a, 02-106 Warszawa (Poland); Institute of High Pressure Physics, Polish Academy of Sciences, ul. Sokolowska 29/37, 01-142 Warsaw (Poland)

    2011-07-01

    TMG (trimetylogallium) and NH{sub 3} (ammonia) are widely used reactants in the metal organic chemical vapor deposition (MOCVD) technique used in the growth of the GaN thin films. We have recently examined theoretically, with the help of the density functional theory (DFT), TMG adsorption on the GaN(0001) surface in order to study formation of bonds between Ga and N. Dangling bonds on the GaN(0001) surface were saturated with the hydrogen atoms. The slab polarization, which is due to the dangling bonds present on the GaN(0001) surface, and energy of the system in the vicinity of TMG was computed for different distances between the surface atoms and TMG. We also studied TMG diffusion on the GaN surface. As a result, the energy path for diffusion from Top N to Hollow was obtained.

  19. Equilibrium, kinetic and thermodynamic studies on the adsorption of phenol onto graphene

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yanhui, E-mail: liyanhui@tsinghua.org.cn [Laboratory of Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, College of Electromechanical Engineering, Qingdao University, 308 Ningxia Road, Qingdao 266071 (China); Du, Qiuju; Liu, Tonghao; Sun, Jiankun; Jiao, Yuqin [Laboratory of Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, College of Electromechanical Engineering, Qingdao University, 308 Ningxia Road, Qingdao 266071 (China); Xia, Yanzhi, E-mail: xiayzh@qdu.edu.cn [Laboratory of Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, College of Electromechanical Engineering, Qingdao University, 308 Ningxia Road, Qingdao 266071 (China); Xia, Linhua; Wang, Zonghua [Laboratory of Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, College of Electromechanical Engineering, Qingdao University, 308 Ningxia Road, Qingdao 266071 (China); Zhang, Wei; Wang, Kunlin; Zhu, Hongwei; Wu, Dehai [Key Laboratory for Advanced Manufacturing by Material Processing Technology, Department of Mechanical Engineering, Tsinghua University, Beijing 100084 (China)

    2012-08-15

    Graphical abstract: The effect of temperature on phenol adsorbed by graphene shows that the equilibrium adsorption capacity of phenol increases with the increase in temperature from 285 to 333 K. Increasing adsorption capacities with temperature indicates that the adsorption of phenol is controlled by an endothermic reaction. Highlights: ► The graphene has high phenol adsorption capacity. ► The graphene has a high specific surface area of 305 m{sup 2}/g. ► The adsorption capacity is high at acidic pH range. ► The graphene has rapid phenol adsorption rate. ► Phenol adsorption is a spontaneous and endothermic process. -- Abstract: Graphene, a new member of carbon family, has been prepared, characterized and used as adsorbent to remove phenol from aqueous solution. The effect parameters including pH, dosage, contact time, and temperature on the adsorption properties of phenol onto graphene were investigated. The results showed that the maximum adsorption capacity can reach 28.26 mg/g at the conditions of initial phenol concentration of 50 mg/L, pH 6.3 and 285 K. Adsorption data were well described by both Freundlich and Langmuir models. The kinetic study illustrated that the adsorption of phenol onto graphene fit the pseudo second-order model. The thermodynamic parameters indicated that the adsorption of phenol onto graphene was endothermic and spontaneous.

  20. Equilibrium, kinetic and thermodynamic studies on the adsorption of phenol onto graphene

    International Nuclear Information System (INIS)

    Li, Yanhui; Du, Qiuju; Liu, Tonghao; Sun, Jiankun; Jiao, Yuqin; Xia, Yanzhi; Xia, Linhua; Wang, Zonghua; Zhang, Wei; Wang, Kunlin; Zhu, Hongwei; Wu, Dehai

    2012-01-01

    Graphical abstract: The effect of temperature on phenol adsorbed by graphene shows that the equilibrium adsorption capacity of phenol increases with the increase in temperature from 285 to 333 K. Increasing adsorption capacities with temperature indicates that the adsorption of phenol is controlled by an endothermic reaction. Highlights: ► The graphene has high phenol adsorption capacity. ► The graphene has a high specific surface area of 305 m 2 /g. ► The adsorption capacity is high at acidic pH range. ► The graphene has rapid phenol adsorption rate. ► Phenol adsorption is a spontaneous and endothermic process. -- Abstract: Graphene, a new member of carbon family, has been prepared, characterized and used as adsorbent to remove phenol from aqueous solution. The effect parameters including pH, dosage, contact time, and temperature on the adsorption properties of phenol onto graphene were investigated. The results showed that the maximum adsorption capacity can reach 28.26 mg/g at the conditions of initial phenol concentration of 50 mg/L, pH 6.3 and 285 K. Adsorption data were well described by both Freundlich and Langmuir models. The kinetic study illustrated that the adsorption of phenol onto graphene fit the pseudo second-order model. The thermodynamic parameters indicated that the adsorption of phenol onto graphene was endothermic and spontaneous.

  1. First-principles study of the interactions of hydrogen with low-index surfaces of PdCu ordered alloy

    Directory of Open Access Journals (Sweden)

    Min Tang

    2017-12-01

    Full Text Available PdCu catalysts play a key role in several hydrogen-involved processes. Among these reactions, the interaction of hydrogen with PdCu essentially determines the catalytic performance. However, the response of PdCu to surrounding hydrogen has been poorly investigated, especially for specific facets of PdCu at different environment. In this work, taking temperature and hydrogen pressure into account, we studied the hydrogen-surface interactions for four low-index surfaces of PdCu through first-principles calculations. It was found that H-PdCu adsorption strong relies on the facets, hydrogen coverage, and reaction environment (temperature and H-pressure. Our work highlights the importance of the environment on the nature of catalyst surfaces and reactions and offers a plausible way to investigate the interactions between gas and the surfaces of nanocatalysts in real reactions.

  2. First-principles study of the interactions of hydrogen with low-index surfaces of PdCu ordered alloy

    Institute of Scientific and Technical Information of China (English)

    Min Tang; Hengbo Li; Wentao Yuan; Shihui Zou; Chenghua Sun; Yong Wang

    2017-01-01

    PdCu catalysts play a key role in several hydrogen-involved processes. Among these reactions, the interaction of hydrogen with PdCu essentially determines the catalytic performance. However, the response of PdCu to surrounding hydrogen has been poorly investigated, especially for specific facets of PdCu at different environment.In this work, taking temperature and hydrogen pressure into account, we studied the hydrogen-surface interactions for four low-index surfaces of PdCu through first-principles calculations. It was found that H-PdCu adsorption strong relies on the facets, hydrogen coverage, and reaction environment (temperature and H-pressure).Our work highlights the importance of the environment on the nature of catalyst surfaces and reactions and offers a plausible way to investigate the interactions between gas and the surfaces of nanocatalysts in real reactions.

  3. Study of adsorption properties of impregnated charcoal for airborne iodine and methyl iodide

    International Nuclear Information System (INIS)

    Qi-dong, L.; Sui-yuang, H.

    1985-01-01

    The adsorption characteristics of airborne radioiodine and methyl iodide on impregnated charcoal were investigated. The activated charcoal tested was made from home-made oil-palm shells, and KI and TEDA were used as impregnants. A new technique was used to plot the dynamic partial adsorption isotherm at challenge concentrations (concentration range of iodine: 1-20 ppm v/v). Some adsorption properties of the impregnated charcoal were estimated with the dynamic partial adsorption isotherm. The dependences of the adsorption capacity and penetration behavior for airborne iodine and methyl iodide on the ambient conditions (temperature, relative humidity, and superficial velocity) were studied

  4. Adsorption of U(VI) onto kaolin studied by batch method

    International Nuclear Information System (INIS)

    Hongxia Zhang; Zhi Liu; Peizhuo Hu; Tonghuan Liu; Wangsuo Wu

    2013-01-01

    Adsorption of U(VI) on purified kaolin was studied by batch methods under ambient conditions, including contact time, pH, fulvic acid, etc. Three kinetic models were used to model the kinetic adsorption which was very well described by the pseudo-second-order rate equation, and the activation energy of adsorption was 52.20 kJ/mol. The Freundlich and Dubinin-Radushkevich models fitted the experimental data better than the Langmuir model for the adsorption and desorption isotherms. The thermodynamic parameters indicated that the adsorption of U(VI) on kaolin was an endothermic and spontaneous process. (author)

  5. Adsorption Studies for Arsenic Removal Using Activated Moringa oleifera

    Directory of Open Access Journals (Sweden)

    T. Sumathi

    2014-01-01

    Full Text Available A new low cost adsorbent, activated Moringa oleifera has been developed for aqueous arsenic removal. Batch experiments were revealed that As removal was up to 71.3% using activated Moringa oleifera. Kinetics studies revealed that Langmuir isotherm was followed with a better correlation than the Freundlich isotherm. The thermodynamic parameters such as ΔH, ΔS, and ΔG were computed from the experimental data. These values show that the adsorption is endothermic and spontaneous in nature. Thus, this recently developed cost-effective novel biosorbent, activated Moringa oleifera can be used as household level to mitigate the arsenic problem.

  6. Study on the adsorption of bacteria in ceramsite and their synergetic effect on adsorption of heavy metals.

    Science.gov (United States)

    Qiu, Shan; Ma, Fang; Huang, Xu; Xu, Shanwen

    2014-01-01

    In this paper, heavy metal adsorption by ceramsite with or without Bacillus subtilis (B. subtilis) immobilization was studied, and the synergetic effect of ceramsite and bacteria was discussed in detail. To investigate the roles of the micro-pore structure of ceramsite and bacteria in removing heavy metals, the amount of bacteria immobilized on the ceramsite was determined and the effect of pH was evaluated. It was found that the immobilization of B. subtilis on the ceramsite was attributed to the electrostatic attraction and covalent bond. The scanning electron microscopy results revealed that, with the presence of ceramsite, there was the conglutination of B. subtilis cells due to the cell outer membrane dissolving. In addition, the B. subtilis immobilized ceramsite showed a different adsorption capacity for different heavy metals, with the adsorption capacity ranking of La(3+) > Cu(2+) > Mg(2+) > Na(+).

  7. Study of Hydrogen As An Aircraft Fuel

    National Research Council Canada - National Science Library

    Ciaravino, J

    2003-01-01

    .... The biggest obstacle to using hydrogen is its very low density, a property that even combined with hydrogen's high heat of combustion still results in very large fuel tanks. Liquid hydrogen (LH2...

  8. A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3 Surfaces

    Directory of Open Access Journals (Sweden)

    Nelson Y. Dzade

    2014-02-01

    Full Text Available The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and other physical and chemical properties of complex metal oxides is challenging due to the mixed ionic and covalent bonding that can occur in these minerals. Nonetheless, with the rapid increase in computer processing speed and memory, computer simulations using different theoretical techniques can now probe the nature of matter at both the atomic and sub-atomic levels and are rapidly becoming an effective and quantitatively accurate method for successfully predicting structures, properties and processes occurring at mineral surfaces. In this study, we have used Density Functional Theory calculations to study the adsorption of benzene on hematite (α-Fe2O3 surfaces. The strong electron correlation effects of the Fe 3d-electrons in α-Fe2O3 were described by a Hubbard-type on-site Coulomb repulsion (the DFT+U approach, which was found to provide an accurate description of the electronic and magnetic properties of hematite. For the adsorption of benzene on the hematite surfaces, we show that the adsorption geometries parallel to the surface are energetically more stable than the vertical ones. The benzene molecule interacts with the hematite surfaces through π-bonding in the parallel adsorption geometries and through weak hydrogen bonds in the vertical geometries. Van der Waals interactions are found to play a significant role in stabilizing the absorbed benzene molecule. Analyses of the electronic structures reveal that upon benzene adsorption, the conduction band edge of the surface atoms is shifted towards the valence bands, thereby considerably reducing the band gap and the magnetic moments of the surface Fe atoms.

  9. 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.

  10. A computational study on the adsorption configurations and reactions of SiHx(x = 1-4) on clean and H-covered Si(100) surfaces

    Science.gov (United States)

    Le, Thong N.-M.; Raghunath, P.; Huynh, Lam K.; Lin, M. C.

    2016-11-01

    Possible adsorption configurations of H and SiHx (x = 1 - 4) on clean and H-covered Si(100) surfaces are determined by using spin-polarized DFT calculations. The results show that, on the clean surface, the gas-phase hydrogen atom and SiH3 radicals effectively adsorb on the top sites, while SiH and SiH2 prefer the bridge sites of the first layer. Another possibility for SiH is to reside on the hollow sites with a triple-bond configuration. For a partially H-coverd Si(100) surface, the mechanism is similar but with higher adsorption energies in most cases. This suggests that the surface species become more stable in the presence of surface hydrogens. The minimum energy paths for the adsorption/migration and reactions of H/SiHx species on the surfaces are explored using the climbing image-nudged elastic band method. The competitive surface processes for Si thin-film formation from SiHx precursors are also predicted. The study reveals that the migration of hydrogen adatom is unimportant with respect to leaving open surface sites because of its high barriers (>29.0 kcal/mol). Alternatively, the abstraction of hydrogen adatoms by H/SiHx radicals is more favorable. Moreover, the removal of hydrogen atoms from adsorbed SiHx, an essential step for forming Si layers, is dominated by abstraction rather than the decomposition processes.

  11. Study of neon adsorption on carbon nanocones using molecular dynamics simulation

    International Nuclear Information System (INIS)

    Majidi, R.; Ghafoori Tabrizi, K.

    2010-01-01

    We have used molecular dynamics simulation to study Ne adsorption on carbon nanocones. Adsorption isotherms were obtained at several temperatures between 22.67 and 49.82 K. Adsorption coverage, isosteric heat, and binding energy were calculated. Adsorption was observed both inside and outside of an individual carbon nanocone. The results indicate that the saturation coverage and saturation pressure depend on temperature. At saturation conditions, the maximum values of interior and exterior coverages are 0.17 and 0.39 neon per carbon, respectively. The results are compared to Ne adsorption on open-ended single-walled carbon nanotubes. It is found that adsorption coverages on carbon nanocones are greater than those on carbon nanotubes. The isosteric heat and binding energy of neon adsorption on nanocones indicate that nanocones and nanotubes have highly desirable characteristics as an adsorbent.

  12. Study of neon adsorption on carbon nanocones using molecular dynamics simulation

    Energy Technology Data Exchange (ETDEWEB)

    Majidi, R. [Department of Physics, Shahid Beheshti University, G.C., Evin, Tehran 19839-63113 (Iran, Islamic Republic of); Ghafoori Tabrizi, K., E-mail: k-tabrizi@sbu.ac.i [Department of Physics, Shahid Beheshti University, G.C., Evin, Tehran 19839-63113 (Iran, Islamic Republic of)

    2010-04-15

    We have used molecular dynamics simulation to study Ne adsorption on carbon nanocones. Adsorption isotherms were obtained at several temperatures between 22.67 and 49.82 K. Adsorption coverage, isosteric heat, and binding energy were calculated. Adsorption was observed both inside and outside of an individual carbon nanocone. The results indicate that the saturation coverage and saturation pressure depend on temperature. At saturation conditions, the maximum values of interior and exterior coverages are 0.17 and 0.39 neon per carbon, respectively. The results are compared to Ne adsorption on open-ended single-walled carbon nanotubes. It is found that adsorption coverages on carbon nanocones are greater than those on carbon nanotubes. The isosteric heat and binding energy of neon adsorption on nanocones indicate that nanocones and nanotubes have highly desirable characteristics as an adsorbent.

  13. Study of algae's adsorption to uranium ion in water solution

    International Nuclear Information System (INIS)

    Du Yang; Qiu Yongmei; Dan Guiping; Zhang Dong; Lei Jiarong

    2007-01-01

    The adsorption efficiencies of the algae to uranium ion were determined at various pH, uranium ion concentrations, adsorption temperatures and the species of coexisted metal ions, and the effect of coexisted metal ion on the adsorption efficiency was researched. The experimental results at pH= 5-8 are as follows. 1) the adsorption capacity is a constant to be about 1.40 μg/g for the Yantai red alga and the sea spinach, and is changeable in the range of 1.03-2.23 μg/g with pH for the sea edible fungus; 2) for the algae the adsorption efficiency and adsorption capacity are related to uranium ion concentration, and the maximum adsorption efficiency and capacity is 95.8% and 65.4 μg/g, respectively; 3) the adsorption process for 24 h is not dependent on the temperature; 4) the effect of the species of coexisted metal ions on the adsorption capacity of uranium ion is various with the time during adsorption process. (authors)

  14. A study on hazard types occurring in hydrogen facilities

    International Nuclear Information System (INIS)

    Cho, Nam Chul; Jae, Moo Sung; Eon, Yang Joon

    2004-01-01

    Hydrogen has ideal characteristics as an energy carrier. Hydrogen can be used as a clean fuel in a variety of energy end-use sectors including the conversion to electricity. After combustion, it produces only water. Therefore, the concept of hydrogen energy system has attracted much interest worldwide. But hydrogen has a defect that the explosion risk is high to an inflammable gas of a colorless, tasteless and odorless. Therefore, to use the hydrogen to the source of energy, hydrogen accident sequences and causes analysis must be needed. For this, hazard types occurring in hydrogen facilities have been considered through the case of domestic and foreign hydrogen accident in this study and hazard types to be considered are ignition, leaks, hydrogen dispersion, fire an explosion, storage vessel failure, vent and exhaust system, purging, condensation of air, hydrogen embrittlement, physiological hazard, and collisions during transportation

  15. Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO3 Nanotubes.

    Science.gov (United States)

    Bandura, Andrei V; Kuruch, Dmitry D; Evarestov, Robert A

    2015-07-20

    We have studied the adsorption of water molecules on the inner and outer surfaces of nanotubes generated by rolling (001) layers of SrTiO3 cubic crystals. The stability and the atomic and electronic structures of the adsorbed layers are determined by using hybrid density functional theory. The absorption energy and the preferred adsorbate structure are essentially governed by the nature of the surface of the nanotube. Dissociative adsorption prevails on the outer nanotube surfaces. The stability of the adsorbed layers on the inner surfaces is related to the possibility of the formation of hydrogen bonds between water molecules and surface oxygen atoms, and depends on the surface curvature. The presence of water molecules on the inner surface of the nanotubes leads to an increase of the electronic band gap. Externally TiO2 -terminated nanotubes could be used for the photocatalytic decomposition of water by ultraviolet radiation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Density functional theory based-study of 5-fluorouracil adsorption on β-cristobalite (1 1 1) hydroxylated surface: The importance of H-bonding interactions

    Energy Technology Data Exchange (ETDEWEB)

    Simonetti, S., E-mail: ssimonet@uns.edu.ar [Universidad Nacional del Sur (UNS)—Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Bahía Blanca (Argentina); Universidad Tecnológica Nacional (UTN), Bahía Blanca (Argentina); Compañy, A. Díaz [Comisión de Investigaciones Científicas (CIC), Buenos Aires (Argentina); Pronsato, E.; Juan, A.; Brizuela, G. [Universidad Nacional del Sur (UNS)—Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Bahía Blanca (Argentina); Lam, A. [Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana (Cuba)

    2015-12-30

    Graphical abstract: - Highlights: • Favorable energies results in optimum four adsorption geometries. • Silanols are partially weakening and establish H-bonds with polar groups of 5-FU drug. • Dispersion forces approach the 5-FU molecule toward the surface. • Electron exchange is presented after adsorption. • H-bonds stabilize the molecule playing significant role in the adsorption mechanism. - Abstract: Silica-based mesoporous materials have been recently proposed as an efficient support for the controlled release of a popular anticancer drug, 5-fluorouracil (5-FU). Although the relevance of this topic, the atomistic details about the specific surface-drug interactions and the energy of adsorption are almost unknown. In this work, theoretical calculations using the Vienna Ab-initio Simulation Package (VASP) applying Grimme's—D2 correction were performed to elucidate the drug–silica interactions and the host properties that control 5-FU drug adsorption on β-cristobalite (1 1 1) hydroxylated surface. This study shows that hydrogen bonding, electron exchange, and dispersion forces are mainly involved to perform the 5-FU adsorption onto silica. This phenomenon, revealed by favorable energies, results in optimum four adsorption geometries that can be adopted for 5-FU on the hydroxylated silica surface. Silanols are weakening in response to the molecule approach and establish H-bonds with polar groups of 5-FU drug. The final geometry of 5-FU adopted on hydroxylated silica surface is the results of H-bonding interactions which stabilize and fix the molecule to the surface and dispersion forces which approach it toward silica (1 1 1) plane. The level of hydroxylation of the SiO{sub 2} (1 1 1) surface is reflected by the elevated number of hydrogen bonds that play a significant role in the adsorption mechanisms.

  17. Early construction and operation of the highly contaminated water treatment system in Fukushima Daiichi Nuclear Power Station (4). Assessment of hydrogen behavior in stored Cs adsorption vessel

    International Nuclear Information System (INIS)

    Kondo, Masahiro; Arai, Takahiro; Nishi, Yoshihisa

    2014-01-01

    Hydrogen diffusion behavior in a cesium adsorption vessel is assessed. The vessel is used to remove radioactive substance from contaminated water, which is proceeded from Fukushima accident. Experiment and numerical calculation are conducted to clarify the characteristics of natural circulation in the vessel. The natural circulation arising from the temperature difference between inside and outside the vessel is confirmed. We develop an evaluation model to predict the natural circulation and its prediction agrees well with the results obtained by the experiment and the calculation. Using the model, we predict steady and transient behavior of hydrogen concentration. Results indicate that hydrogen concentration is kept lower than the flammability limit when the short vent pipe is open. (author)

  18. A first-principles study of oxygen adsorption on Ir(111) surface

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Hengjiao, E-mail: gaohengjiao@163.com; Xiong, Yuqing, E-mail: xiongyq@hotmail.com; Liu, Xiaoli, E-mail: shantianzi@126.com; Zhao, Dongcai, E-mail: zhaodongc@163.com; Feng, Yudong, E-mail: yudong_feng@sina.com; Wang, Lanxi, E-mail: wanglanxi@live.com; Wang, Jinxiao, E-mail: coldwind716@gmail.com

    2016-12-15

    Highlights: • Adsorption of oxygen on Ir(111) surface was studied by density functional theory. • The most stable adsorption site was determined by adsorption energy calculation. • Adsorption of oxygen at bridge and top site on Ir surface was the most stable ones. • Interaction of O 2p and Ir 5d orbits is relatively strong and formed hybridization. - Abstract: In order to understand deposition mechanism of iridium thin film by atomic layer deposition, the adsorption of oxygen on Ir(111) surface was studied by use of density functional theory and a periodical slab model. By calculating the adsorption energy and structure of oxygen at four adsorption sites (top, bridge, fcc-hollow and hcp-hollow) on Ir(111) surface, the most stable adsorption site was determined. On this basis, the banding mechanism of O and Ir atoms was studied by density of states of oxygen and iridium atoms. Oxygen adsorbed at hcp(parallel) site on Ir(111) surface was the most stable one according to the adsorption energy calculation results. Orbital charge analysis indicate that charge transferred from 5p and 5d orbit to 2p orbit of adsorbed O atoms, and 6s orbit of iridium atoms. Meanwhile, density of state study indicated that adsorption of oxygen on Ir(111) surface is mainly due to the interaction between 2p orbit of O atoms and 5d orbit of iridium atoms.

  19. Kinetics study of antimony adsorption on Si(1 1 1)

    International Nuclear Information System (INIS)

    Lapena, L.; Mueller, P.; Quentel, G.; Guesmi, H.; Treglia, G.

    2003-01-01

    In this paper, we use mass spectrometry (MS) and reflection high-energy electron (RHEED) to study the kinetics of adsorption of Sb on Si(1 1 1) surface and its relation to the corresponding surface structure. At high temperature (T>800 deg. C) all the impinging Sb 4 molecules completely dissociate at the silicon surface and a 2D gas of Sb monomers reversibly adsorbs on the (1x1) surface. At low temperature (T 4 molecules act as precursors and can be partially reflected or desorbed while a 2D stable layer of Sb monomers irreversibly adsorbs. The surface continuously shifts from a blurred (7x7) surface to a (1x1) structure near completion of the 2D layer. In the intermediate range (600 deg. C< T<800 deg. C) provided that the coverage is large enough (θ ∼ 2/3) the condensation of the 2D gas leads to a 2D (5√3 x 5√3) reconstruction. We show that introducing the formation of a condensed phase in a kinetics model allows us to reproduce our experimental data. Finally, we determine the adsorption geometry from ab initio calculations: Sb is adsorbed on top positions, somewhat passivating the Si surface dangling bonds

  20. A study of the electrochemical hydrogenation of o-xylene in a PEM hydrogenation reactor

    International Nuclear Information System (INIS)

    Fonocho, R.; Gardner, C.L.; Ternan, M.

    2012-01-01

    In this study, we investigate the electrochemical hydrogenation of o-xylene in a proton exchange membrane hydrogenation reactor (PEMHR). The reactor was operated isothermally over the temperature range 20–68 °C and at a pressure of 1 atm in a semi-batch mode. Hydrogen was fed into the anode compartment and o-xylene into the cathode. The hydrogenation efficiency was investigated at different current densities and temperatures. Results obtained show that the hydrogenation efficiency increases with temperature but decreases with current density. At low current densities the hydrogenation efficiency approaches 100%. A zero dimensional model was used to fit the data and extract a rate constant for the hydrogenation reaction. The activation energy for this reaction was found to be 28 kJ/mole.

  1. Adsorption of sugars on Al- and Ga-doped boron nitride surfaces: A computational study

    Energy Technology Data Exchange (ETDEWEB)

    Darwish, Ahmed A. [Center for Nanotechnology, Zewail City of Science and Technology, Giza 12588 (Egypt); Department of Nuclear and Radiation Engineering, Faculty of Engineering, Alexandria University, Alexandria (Egypt); Fadlallah, Mohamed M. [Center for Fundamental Physics, Zewail City of Science and Technology, Giza 12588 (Egypt); Department of Physics, Faculty of Science, Benha University, Benha (Egypt); Badawi, Ashraf [Center for Nanotechnology, Zewail City of Science and Technology, Giza 12588 (Egypt); Maarouf, Ahmed A., E-mail: ahmed.maarouf@egnc.gov.eg [Center for Fundamental Physics, Zewail City of Science and Technology, Giza 12588 (Egypt); Egypt Nanotechnology Center & Department of Physics, Faculty of Science, Cairo University, Giza 12613 (Egypt)

    2016-07-30

    Highlights: • Doping boron nitride sheets with aluminum or gallium atoms significantly enhances their molecular adsorption properties. • Adsorption of glucose or glucosamine on Al- and Ga-doped boron nitride sheets changes the band gap. • Doping concentration changes the bad gap, but has a minor effect on the adsorption energy. - Abstract: Molecular adsorption on surfaces is a key element for many applications, including sensing and catalysis. Non-invasive sugar sensing has been an active area of research due to its importance to diabetes care. The adsorption of sugars on a template surface study is at the heart of matter. Here, we study doped hexagonal boron nitride sheets (h-BNNs) as adsorbing and sensing template for glucose and glucosamine. Using first principles calculations, we find that the adsorption of glucose and glucosamine on h-BNNs is significantly enhanced by the substitutional doping of the sheet with Al and Ga. Including long range van der Waals corrections gives adsorption energies of about 2 eV. In addition to the charge transfer occurring between glucose and the Al/Ga-doped BN sheets, the adsorption alters the size of the band gap, allowing for optical detection of adsorption. We also find that Al-doped boron nitride sheet is better than Ga-doped boron nitride sheet to enhance the adsorption energy of glucose and glucosamine. The results of our work can be potentially utilized when designing support templates for glucose and glucosamine.

  2. Theoretical study of hydrogen storage in metal hydrides.

    Science.gov (United States)

    Oliveira, Alyson C M; Pavão, A C

    2018-05-04

    Adsorption, absorption and desorption energies and other properties of hydrogen storage in palladium and in the metal hydrides AlH 3 , MgH 2 , Mg(BH 4 ) 2 , Mg(BH 4 )(NH 2 ) and LiNH 2 were analyzed. The DFT calculations on cluster models show that, at a low concentration, the hydrogen atom remains adsorbed in a stable state near the palladium surface. By increasing the hydrogen concentration, the tetrahedral and the octahedral sites are sequentially occupied. In the α phase the tetrahedral site releases hydrogen more easily than at the octahedral sites, but the opposite occurs in the β phase. Among the hydrides, Mg(BH 4 ) 2 shows the highest values for both absorption and desorption energies. The absorption energy of LiNH 2 is higher than that of the palladium, but its desorption energy is too high, a recurrent problem of the materials that have been considered for hydrogen storage. The release of hydrogen, however, can be favored by using transition metals in the material structure, as demonstrated here by doping MgH 2 with 3d and 4d-transition metals to reduce the hydrogen atomic charge and the desorption energy.

  3. A SANS study of the adsorption of guar gum on talc surfaces

    International Nuclear Information System (INIS)

    Cram, S.L.; Knott, R.; Hanley, H.

    2002-01-01

    Reagents based on guar gum are commonly used as 'gangue' depressants in the flotation of sulphides from ores containing naturally floating layer silicate minerals such as talc. Nickel sulphide ores processed by WMC Resources Ltd. at the Leinster Nickel Operations in Western Australia typically contain 1-2 % talc. Guar gum, added to the flotation cell, depresses the talc by adsorbing onto its surface, thereby reducing its hydrophobic nature. Guar gum is a long chain polysaccharide containing many hydroxyl functional groups along the length of its chain. The ratio of chain length to the number of hydroxyl and carboxyl groups causes the guar gum to be selective in depressing talc rather than nickel sulphide minerals. Small angle neutron scattering (SANS) it is an excellent tool for probing structures in the nano length scale. Unlike X-rays, neutrons are sensitive to low atomic weight elements, especially hydrogen and therefore organics. Using SANS it is possible to contrast different parts of a composite sample to get information on spatial arrangements. These qualities make SANS an obvious choice for studying the adsorption of guar gum on the surface of talc in aqueous solutions. Complimentary SANS experiments were carried out in Australia at the Australian Nuclear Science and Technology Organisation (ANSTO) and in the United States at the National Institute of Standards and Technology (NIST). Initially talc samples were studied 'as supplied', however as experiments proceeded attempts to reduce the particle size and distribution were carried out by milling and centrifuging procedures. Contrast matching techniques were used to observed the scattering behaviour of talc with and without the presence of guar gum and vice versa, over a total q range of 0.002 - 0.1 Angstroms -1 . The size of the talc particles appears to affect the scattering behaviour not only of talc but also of guar gum in the same solutions. This implies that the structure of the guar gum is strongly

  4. Water-Stable Metal-Organic Framework with Three Hydrogen-Bond Acceptors: Versatile Theoretical and Experimental Insights into Adsorption Ability and Thermo-Hydrolytic Stability.

    Science.gov (United States)

    Roztocki, Kornel; Lupa, Magdalena; Sławek, Andrzej; Makowski, Wacław; Senkovska, Irena; Kaskel, Stefan; Matoga, Dariusz

    2018-03-19

    A new microporous cadmium metal-organic framework was synthesized both mechanochemically and in solution by using a sulfonyl-functionalized dicarboxylate linker and an acylhydrazone colinker. The three-dimensional framework is highly stable upon heating to 300 °C as well as in aqueous solutions at elevated temperatures or acidic conditions. The thermally activated material exhibits steep water vapor uptake at low relative pressures at 298 K and excellent recyclability up to 260 °C as confirmed by both quasi-equilibrated temperature-programmed desorption and adsorption (QE-TPDA) method as well as adsorption isotherm measurements. Reversible isotherms and hysteretic isobars recorded for the desorption-adsorption cycles indicate the maximum uptake of 0.19 g/g (at 298 K, up to p/p 0 = 1) or 0.18 g/g (at 1 bar, within 295-375 K range), respectively. The experimental isosteric heat of adsorption (48.9 kJ/mol) indicates noncoordinative interactions of water molecules with the framework. Exchange of the solvent molecules in the as-made material with water, performed in the single-crystal to single-crystal manner, allows direct comparison of both X-ray crystal structures. The single-crystal X-ray diffraction for the water-loaded framework demonstrates the orientation of water clusters in the framework cavities and reveals their strong hydrogen bonding with sulfonyl, acyl, and carboxylate groups of the two linkers. The grand canonical Monte Carlo (GCMC) simulations of H 2 O adsorption corroborate the experimental findings and reveal preferable locations of guest molecules in the framework voids at various pressures. Additionally, both experimental and GCMC simulation insights into the adsorption of CO 2 (at 195 K) on the activated framework are presented.

  5. Kinetic studies of sulfide mineral oxidation and xanthate adsorption

    Science.gov (United States)

    Mendiratta, Neeraj K.

    2000-10-01

    studies have been used to elucidate the depressing action of DETA and SO2. It was observed that DETA and SO2 complement each other in maintaining lower pulp potentials and removing polysulfides. DETA also helps in deactivating pyrrhotite. Therefore, the combined use of DETA and SO2 leads to the inhibition of both the collectorless flotation and the adsorption of xanthate. The adsorption of xanthate on sulfide minerals is a mixed-potential mechanism, i.e., the anodic oxidation of xanthate requires a cathodic counterpart. Normally, the cathodic reaction is provided by the reduction of oxygen. However, oxygen can be replaced by other oxidants. Ferric ions are normally present in the flotation pulp. Their source could be either iron from the grinding circuit or the ore itself. The galvanic studies were carried out to test the possibility of using ferric ions as oxidants and positive results were obtained. Tafel studies were carried out to measure the activation energies for the adsorption of ethylxanthate on several sulfide minerals. Pyrite, pyrrhotite (pure and nickel activated), chalcocite and covellite were studied in 10 -4 M ethylxanthate solution at pH 6.8 at temperatures in the range of 22--30°C. The Tafel studies showed that xanthate adsorbs as dixanthogen (X2) on pyrite and pyrrhotite, nickel dixanthate (NiX2) on nickel-activated pyrrhotite and cuprous xanthate (CuX) on both chalcocite and covellite. However, the mechanism for xanthate adsorption on each mineral is different. The free energy of reaction estimated from the activation energies are in good agreement with thermodynamically calculated ones.

  6. Kinetic studies of uranyl ion adsorption on acrylonitrile (AN) / polyethylene glycol (PEG) interpenetrating networks (IPN)

    International Nuclear Information System (INIS)

    Aycik, G.A.; Gurellier, R.

    2004-01-01

    The kinetics of the adsorption of uranyl ions on amidoximated acrylonitrile (AN)/ polyethylene glycol (PEG) interpenetrating network (IPNs) from aqueous solutions was studied as a function of time and temperature. Adsorption analyses were performed for definite uranyl ion concentrations of 1x10 -2 M and at four different temperatures as 290K, 298K, 308K and 318K. Adsorption time was increased from zero to 48 hours. Adsorption capacities of uranyl ions by PEG/AN IPNS were determined by gamma spectrometer. The results indicate that adsorption capacity increases linearly with increasing temperature. The max adsorption capacity was found as 602 mgu/g IPN at 308K. Adsorption rate was evaluated from the curve plotted of adsorption capacity versus time, for each temperature. Rate constants for uranyl ions adsorption on amidoximated ipns were calculated for 290K, 298K, 308K and 318K at the solution concentration of 1x10 -2 M . The results showed that as the temperature increases the rate constant increases exponentially too. The mean activation energy of uranyl ions adsorption was found as 34.6 kJ/mole by using arrhenius equation. (author)

  7. Adsorption studies of iron(III) on chitin

    Indian Academy of Sciences (India)

    Unknown

    of particle size and dosage of the adsorbant, contact time, initial concentration of the adsorbate and tem- perature were experimentally ... Adsorption; chitin; variable parameters; fraction of adsorption; temperature effect. 1. Introduction. Iron is one of the ... about the presence of iron in drinking water is its ob- jectionable taste.

  8. First principles study of the adsorption of a NO molecule on N-doped anatase nanoparticles

    International Nuclear Information System (INIS)

    Liu Juan; Liu Qin; Fang Pengfei; Pan Chunxu; Xiao Wei

    2012-01-01

    The adsorption of a NO molecule on 72 atom N-doped TiO 2 nanoparticles has been studied by first principles calculations. Two types of adsorption are considered in the calculations. In one type of the adsorption, the NO molecule forms one bond with the particle, while in the other type of adsorption, the NO molecule forms two bonds with the particle. The second type of adsorption is more energetic favorable. The adsorption energies, bond lengths, density of the states (DOSs), and the difference of the charge density are calculated to investigate the adsorption. In the adsorption process, the unpaired electron of the NO molecule transfers to the empty state of the particle, making the Fermi levels lower. As a result, the electrons of the N-doped system occupy lower energy states, making the system energy lower than that of the undoped particle. Since the adsorption of a NO molecule on N-doped nanoparticles is stronger than that on undoped particles, N-doped particles can adsorb more NO molecules on their surfaces than the undoped particles do. Meanwhile, there are more adsorption sites on the N-doped particles, on which the adsorption energies are much higher than that of the undoped particle, some of them are even higher than the highest adsorption energy of the undoped particle. It suggests that N-doped particles are more active and they can adsorb more small toxic gas molecules in the air. So, the doping method can be used to remove NO molecules for the air pollution control through the surface adsorption strategy.

  9. Heavy metal ion adsorption behavior in nitrogen-doped magnetic carbon nanoparticles: Isotherms and kinetic study

    International Nuclear Information System (INIS)

    Shin, Keun-Young; Hong, Jin-Yong; Jang, Jyongsik

    2011-01-01

    Graphical abstract: Display Omitted Research highlights: → The monodisperse and multigram-scale N-MCNPs are fabricated by carbonization of polypyrrole as a carbon precursor. → The synthesized N-MCNPs provide an enhanced adsorption uptake for various heavy metal ions. → The N-MCNPs can be applied to the Langmuir model and pseudo-second-order kinetics. → The iron-impregnated N-MCNPs are reused up to 5 times with no loss of removal efficiency. - Abstract: To clarify the heavy metal adsorption mechanism of nitrogen-doped magnetic carbon nanoparticles (N-MCNPs), adsorption capacity was investigated from the adsorption isotherms, kinetics and thermodynamics points of view. The obtained results showed that the equilibrium adsorption behavior of Cr 3+ ion onto the N-MCNPs can be applied to the Langmuir model and pseudo-second-order kinetics. It indicated that the fabricated N-MCNPs had the homogenous surface for adsorption and all adsorption sites had equal adsorption energies. Furthermore, the adsorption onto N-MCNPs taken place through a chemical process involving the valence forces. According to the thermodynamics, the adsorption process is spontaneous and endothermic in nature which means that the adsorption capacity increases with increasing temperature due to the enhanced mobility of adsorbate molecules. The effects of the solution pH and the species of heavy metal ion on the adsorption uptake were also studied. The synthesized N-MCNPs exhibited an enhanced adsorption capacity for the heavy metal ions due to the high surface area and large amount of nitrogen contents.

  10. Equilibrium and Thermodynamic Studies of Methane Adsorption on Multi-Walled Carbon Nanotube

    OpenAIRE

    Sanaz. Monemtabary; Mojtaba Shariati Niasar; Mohsen Jahanshahi; Ali Asghar Ghoreyshi

    2013-01-01

    In this work, The adsorption of methane onto multi-walled carbon nanotubes (MWCNTs) was studied, in which the influences of temperatureand pressure were investigated. The physical properties of the MWCNT were systematically characterised by Scanning Electron Microscopy (SEM) and Brunauere-Emmette-Teller (BET) surface area measurements. The equilibrium adsorption data were analyzed using threecommon adsorption models: Langmuir, Freundlich and Sips. All of the models fit the experimental result...

  11. Effects of hydrogen peroxide pretreatment of clay minerals on the adsorption of Sr-85 and Tc-95m under anoxic conditions

    International Nuclear Information System (INIS)

    Relyea, J.F.; Washburne, C.D.

    1979-01-01

    Treatment of three clay minerals with hydrogen peroxide affects the observed adsorption behavior of technetium relative to untreated clay under anoxic conditions. A possible adsorption mechanism of Tc is the reduction of TcO - 4 to a more positively charged or better adsorbed species. Oxidation of the clay by H 2 O 2 would hinder the reduction of TcO - 4 by buffering the clay-water system at a higher Eh value, although a difference in measured Eh value may go undetected. Sorption of strontium by the clays under the same conditions is not affected by a pretreatment with H 2 O 2 . The behavior of strontium follows that expected from ion exchange theory. 13 tables

  12. Enhanced competitive adsorption of CO2 and H2 on graphyne: A density functional theory study

    Directory of Open Access Journals (Sweden)

    Hyuk Jae Kwon

    2017-12-01

    Full Text Available Adsorption using carbon-based materials has been established to be a feasible method for separating carbon dioxide and hydrogen to mitigate the emission of carbon dioxide into the atmosphere and for the collection of fuel for energy sources, simultaneously. We carried out density functional theory calculation with dispersion correction to investigate the physisorption characteristics of carbon allotropes such as graphene and graphyne for the competitive adsorption of CO2 and H2. It is worth noting that the graphyne represented preferable adsorption energies, short bond lengths and energy charges for both gases, compared with the characteristics observed with graphene. We found that in graphyne, both the affinitive adsorption of CO2, and the competitive adsorption of CO2 and H2, took place at the hollow site between acetylene links, which do not exist in graphene. We demonstrate that in the presence of H2, the CO2 adsorption selectivity of graphyne is higher than that of graphene, because of the improved electronic properties resulting from the acetylene links.

  13. Study on geologic structure of hydrogenic deposits

    International Nuclear Information System (INIS)

    1985-01-01

    The problem of studying geologic structure of hydrogenic uranium deposits developed by underground leaching (UL), is elucidated. Geologic maps of the surface are used to characterize engineering and geologic conditions. Main geologoic papers are maps drawn up according to boring data. For total geologic characteristic of the deposit 3 types of maps are usually drawn up: structural maps of isohypses or isodepths, lithologic-facies maps on the horizon and rhythm, and maps of epigenetic alterations (geochemmcal). Besides maps systems of sections are drawn up. Problems of studying lithologic-facies and geohemical peculiarities of deposits, epigenotic alterations, substance composition of ores and enclosing rocks, documentation and core sampting, are considered in details

  14. Adsorption of oxazole and isoxazole on BNNT surface: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Kaur, Jasleen, E-mail: jasleen.chem@gmail.com; Singla, Preeti, E-mail: preetisingla21@gmail.com; Goel, Neetu, E-mail: neetugoel@pu.ac.in

    2015-02-15

    Highlights: • The adsorption of oxazole and isoxazole over (6,0) and (5,5) BNNTs is studied. • The adsorption energies and structural changes are inductive of covalent adsorption. • The solvent plays an important role in improving the adsorption properties. • The adsorption witnesses substantial changes in electronic properties of the BNNT. • The functionalization of the BNNTs open up their applicability as drug carrier. - Abstract: The adsorption behavior of oxazole and isoxazole heterocycles over the (6,0) zigzag and (5,5) armchair boron nitride nanotube (BNNT) has been studied within the formalism of density functional theory (DFT). The adsorption energies, the frontier molecular orbital (FMO) analysis and the structural changes at the adsorption site are indicative of covalent adsorption on the zigzag BNNT surface, while the adsorption is physical in nature on the armchair BNNT surface. The role of solvent in improving the adsorption properties over the BNNT surface is elucidated by reoptimizing the structures in aqueous phase. The solvation energy is indicative of remarkable increase in the solubility of BNNTs after adsorption of heterocyclic rings. The Density of states (DOS) Plots, natural bond orbital (NBO) analysis and the quantum molecular descriptors (QMD) are witness to the substantial changes in the electronic properties of the BNNT systems following the attachment of these heterocycles with the tube surface. The study envisages the functionalization of the BNNT as well as its applicability as carrier of the drugs containing heterocyclic rings oxazole and isoxazole with marked sensitivity to the type of adsorbate and the adsorbent.

  15. Hydrogen dissociation and incorporation on Mg{sub 17}Al{sub 12}(100) surface: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Ning, Hua [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Zhou, Zhiyan; Zhang, Ziyan [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Zhou, Wenzheng; Li, Guangxu [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China); Guo, Jin, E-mail: guojin@gxu.edu.cn [Guangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, College of Physics Science and Technology, Guangxi University, Nanning 530004 (China); Guangxi Collaborative Innovation Center of Structure and Property for New Energy and Materials, School of Material Science and Engineering, Guilin University of Electronic Technology, Guilin 541004 (China)

    2017-02-28

    Highlights: • Hydrogen adsorption, dissociation, and penetration on (in) Mg{sub 17}Al{sub 12} (100) surface are studied. • Hydrogen molecules are dissociated on the surface with barrier of 0.63 eV. • The maximum barrier energy for atomic hydrogen penetration into the subsurface is ∼0.7 eV. • The hybridization between the s orbital of H and the s orbitals of Mg is major. - Abstract: Hydrogen adsorption, dissociation, and penetration on (in) Mg{sub 17}Al{sub 12} (100) surface are studied extensively by DFT total-energy calculations. The adsorption geometries, dissociation barriers, various diffusion pathways, penetrative processes, and electronic structures were investigated. Results show that the atomic and molecular hydrogen forms prefer to be adsorbed on the Mg3-Mg3 bridge sites (C sites). Hydrogen molecules are dissociated on the surface with the minimum barrier energy of 0.63 eV. There are two stages in the process of hydrogen incorporation, which are hydrogen diffusion on the surface and the penetration from the surface into the subsurface. Two possible pathways of atomic hydrogen penetration from surface into subsurface are found. The calculations of electronic structures show that the hybridization between the s orbital of H and the s orbitals of Mg is major. The Mg-Mg bond on the outmost surface is shortened from 4.48 Å to 3.30 Å after the hydrogen adsorption on C sites, showing the strong interaction between Mg and H atoms.

  16. Adsorption of ammonia at GaN(0001) surface in the mixed ammonia/hydrogen ambient - a summary of ab initio data

    International Nuclear Information System (INIS)

    Kempisty, Paweł; Krukowski, Stanisław

    2014-01-01

    Adsorption of ammonia at NH 3 /NH 2 /H-covered GaN(0001) surface was analyzed using results of ab initio calculations. The whole configuration space of partially NH 3 /NH 2 /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 NH 2 and H-covered surface (region II), and at the conduction band minimum (CBM) for NH 3 -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-NH 2 -NH 3 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 HN 2 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 NH 2 radical at the surface and escape of H 2 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

  17. Feasibility study on the application of a heat-pipe type adsorption chiller

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Sang Hyeok; Chung, Jae Dong [Dept. of Mechanical Engineering, Sejong University, Seoul (Korea, Republic of); Kwon, Oh Kyung [Energy System R and D Group, Korea Institute of Industrial Technology, Cheonan (Korea, Republic of)

    2017-01-15

    A parametric study on a heat-pipe type adsorption chiller with SWS-1L (mesoporous silica gel impregnated with CaCl{sub 2}) and water pair was conducted using a numerical method in this research. A heat pipe that is in direct contact with the adsorbent is applied to the adsorption chiller to improve the heat transfer capacity of the adsorption bed. A feasibility study was performed on the heat-pipe type adsorption bed with a single layer. The Coefficient of performance (COP) and the Specific cooling power (SCP) were 0.231 and 844.8 W/kg, respectively. These values are lower than the system performance values of the existing fin-tube type adsorption bed. However, when the number of bed layers was increased to seven, the COP and SCP of the heat-pipe type adsorption bed were 0.520 and 752.4 W/kg, respectively. These values are 5.25 % and 39.8 % higher than the COP and SCP, respectively, of the fin-tube type adsorption bed. These findings indicate that the heat-pipe type adsorption bed can potentially address the disadvantage caused by the system size of the adsorption chiller. A parametric study was also conducted for six design parameters, namely, number of layers, heat pipe pitch, heat pipe radius, fin width, fin spacing, and hot water temperature.

  18. Feasibility study on the application of a heat-pipe type adsorption chiller

    International Nuclear Information System (INIS)

    Ahn, Sang Hyeok; Chung, Jae Dong; Kwon, Oh Kyung

    2017-01-01

    A parametric study on a heat-pipe type adsorption chiller with SWS-1L (mesoporous silica gel impregnated with CaCl_2) and water pair was conducted using a numerical method in this research. A heat pipe that is in direct contact with the adsorbent is applied to the adsorption chiller to improve the heat transfer capacity of the adsorption bed. A feasibility study was performed on the heat-pipe type adsorption bed with a single layer. The Coefficient of performance (COP) and the Specific cooling power (SCP) were 0.231 and 844.8 W/kg, respectively. These values are lower than the system performance values of the existing fin-tube type adsorption bed. However, when the number of bed layers was increased to seven, the COP and SCP of the heat-pipe type adsorption bed were 0.520 and 752.4 W/kg, respectively. These values are 5.25 % and 39.8 % higher than the COP and SCP, respectively, of the fin-tube type adsorption bed. These findings indicate that the heat-pipe type adsorption bed can potentially address the disadvantage caused by the system size of the adsorption chiller. A parametric study was also conducted for six design parameters, namely, number of layers, heat pipe pitch, heat pipe radius, fin width, fin spacing, and hot water temperature

  19. Equilibrium, kinetic and thermodynamic studies of adsorption of Th(IV) from aqueous solution onto kaolin

    International Nuclear Information System (INIS)

    Hongxia Zhang; Zhiwei Niu; Zhi Liu; Zhaodong Wen; Weiping Li; Xiaoyun Wang; Wangsuo Wu

    2015-01-01

    The kinetics and thermodynamics of the adsorption of Th(IV) on the kaolin were studied by using batch method. In addition, the experimental data were studied by dynamic and thermodynamic models. The results showed that the adsorption capacity of the adsorbent increased with increasing temperature and solid liquid ratio, but decreased with increasing initial Th(IV) ion concentration, and the best fit was obtained for the pseudo-second-order kinetics model. The calculated activation energy for adsorption was about 45 kJ/mol, which indicated the adsorption process to be chemisorption. The adsorption isotherm data could be well described by the Langmuir as well as Dubinin-Radushkevich model. The mean free energy (E) of adsorption was calculated to be about 15 kJ/mol. The thermodynamic data calculated showed that the adsorption was spontaneous and enhanced at higher temperature. Considering kinetics and equilibrium studies, the adsorption on the sites was the rate-limiting step and that adsorption was mainly a chemisorption process through cation exchange. (author)

  20. Studies on Thorium Adsorption Characteristics upon Activated Titanium Hydroxide Prepared from Rosetta Ilmenite Concentrate

    International Nuclear Information System (INIS)

    Gado, M; Zaki, S

    2016-01-01

    The titanium hydroxide prepared from Rosetta ilmenite concentrate has been applied for Th (IV) adsorption from its acid aqueous solutions. The prepared hydroxide is first characterized by both Fourier transform infrared (FT-IR) spectrum and thermogravimetric analysis. The relevant factors affecting the adsorption process have been studied. The obtained equilibrium data fits well with the Langmuir isotherm rather than Freundlich isotherm, while the adsorption kinetic data follow the pseudo-second order model. The different thermodynamic parameters have also been calculated and indicate that the adsorption process is spontaneous

  1. Mesoporous polymer-coated PAN beads for environmental applications. Fabrication, characterisation and uranium adsorption studies

    International Nuclear Information System (INIS)

    Aly, Z.; Scales, N.; Davis, J.; Lumpkin, G.

    2017-01-01

    Adsorption of U(VI) and other heavy metals on millimetre sized polymer-coated polyacrylinitrile (PAN) beads was investigated. PAN was used as scaffolds for the polymer layer thus producing porous material of high surface area, improved mechanical strength and improved adsorption capabilities. Extensive U(VI) adsorption studies were undertaken and results modelled using different kinetic and equilibrium models. Parameters including thermodynamic parameters were evaluated. Sorbent capacities were assessed as 124, 16, and 33 mg g"-"1 for PCP, SPP and Dowex at 60 deg C respectively. U(VI) adsorption mechanism for these adsorbents was postulated. Recovered uranium may be used for production of cheap electricity. (author)

  2. Adsorption of saturated fatty acid in urea complexation: Kinetics and equilibrium studies

    Science.gov (United States)

    Setyawardhani, Dwi Ardiana; Sulistyo, Hary; Sediawan, Wahyudi Budi; Fahrurrozi, Mohammad

    2018-02-01

    Urea complexation is fractionation process for concentrating poly-unsaturated fatty acids (PUFAs) from vegetable oil or animal fats. For process design and optimization in commercial industries, it is necessary to provide kinetics and equilibrium data. Urea inclusion compounds (UICs) as the product is a unique complex form which one molecule (guest) is enclosed within another molecule (host). In urea complexation, the guest-host bonding exists between saturated fatty acids (SFAs) and crystalline urea. This research studied the complexation is analogous to an adsorption process. The Batch adsorption process was developed to obtain the experimental data. The ethanolic urea solution was mixed with SFA in certain compositions and adsorption times. The mixture was heated until it formed homogenous and clear solution, then it cooled very slowly until the first numerous crystal appeared. Adsorption times for the kinetic data were determined since the crystal formed. The temperature was maintained constant at room temperature. Experimental sets of data were observed with adsorption kinetics and equilibrium models. High concentration of saturated fatty acid (SFA) was used to represent adsorption kinetics and equilibrium parameters. Kinetic data were examined with pseudo first-order, pseudo second-order and intra particle diffusion models. Linier, Freundlich and Langmuir isotherm were used to study the equilibrium model of this adsorption. The experimental data showed that SFA adsorption in urea crystal followed pseudo second-order model. The compatibility of the data with Langmuir isotherm showed that urea complexation was a monolayer adsorption.

  3. Adsorption studies in a fluorinated atmosphere; Etude de l'adsorption en atmosphere fluorante

    Energy Technology Data Exchange (ETDEWEB)

    Abassin, J J; Barberi, P; Guillouet, Y; Hartmanshenn, O; Lambard, J; Machefer, J; Michel, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1966-03-01

    This CEA report deals with the adaptation of conventional or non-conventional apparatus to the measurement of the physical and chemical adsorption of corrosive fluorine-containing gases. Various techniques are reviewed, in particular: - thermogravimetry; - volumetry; - use of radio-active tracers; - calorimetry; - hertzian spectroscopy; - infrared spectroscopy. In each of these cases, problems of corrosion call for the use of special techniques which require the extensive use of pure nickel and aluminium or certain of their alloys. Diagrams of the apparatus and some examples of applications are given, together with some details of the performances obtained and of the main drawbacks. (authors) [French] Ce rapport CEA traite de l'adaptation d'appareillages classiques ou non a la mesure de l'adsorption physique et chimique de derives fluores gazeux corrosifs. Differentes techniques sont passees en revue, en particulier: - la thermogravimetrie; - la volumetrie; - l'utilisation de traceurs radioactifs; - la calorimetrie; - la spectroscopie hertzienne; - la spectroscopie infra-rouge. Dans chacun des cas, les problemes de corrosion conduisent a une technologie specialement adaptee et utilisant tres largement le nickel et l'aluminium purs ou certains de leurs alliages. Des schemas d'appareils et quelques exemples d'application sont proposes, ainsi que quelques precisions sur les performances obtenues et les principaux defauts. (auteurs)

  4. Adsorption studies in a fluorinated atmosphere; Etude de l'adsorption en atmosphere fluorante

    Energy Technology Data Exchange (ETDEWEB)

    Abassin, J.J.; Barberi, P.; Guillouet, Y.; Hartmanshenn, O.; Lambard, J.; Machefer, J.; Michel, J. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1966-03-01

    This CEA report deals with the adaptation of conventional or non-conventional apparatus to the measurement of the physical and chemical adsorption of corrosive fluorine-containing gases. Various techniques are reviewed, in particular: - thermogravimetry; - volumetry; - use of radio-active tracers; - calorimetry; - hertzian spectroscopy; - infrared spectroscopy. In each of these cases, problems of corrosion call for the use of special techniques which require the extensive use of pure nickel and aluminium or certain of their alloys. Diagrams of the apparatus and some examples of applications are given, together with some details of the performances obtained and of the main drawbacks. (authors) [French] Ce rapport CEA traite de l'adaptation d'appareillages classiques ou non a la mesure de l'adsorption physique et chimique de derives fluores gazeux corrosifs. Differentes techniques sont passees en revue, en particulier: - la thermogravimetrie; - la volumetrie; - l'utilisation de traceurs radioactifs; - la calorimetrie; - la spectroscopie hertzienne; - la spectroscopie infra-rouge. Dans chacun des cas, les problemes de corrosion conduisent a une technologie specialement adaptee et utilisant tres largement le nickel et l'aluminium purs ou certains de leurs alliages. Des schemas d'appareils et quelques exemples d'application sont proposes, ainsi que quelques precisions sur les performances obtenues et les principaux defauts. (auteurs)

  5. Experimental study of hydrogen jet ignition and jet extinguishment

    International Nuclear Information System (INIS)

    Wierman, R.W.

    1979-04-01

    Two phases are described of an experimental study that investigated: (1) the ignition characteristics of hydrogen--sodium jets, (2) the formation of hydrogen in sodium--humid air atmospheres, and (3) the extinguishment characteristics of burning hydrogen--sodium jets. Test conditions were similar to those postulated for highly-improbable breeder reactor core melt-through accidents and included: jet temperature, jet velocity, jet hydrogen concentration, jet sodium concentration, atmospheric oxygen concentration, and atmospheric water vapor concentration

  6. Feasibility study of hydrogen determination in blended gas mixture by an indigenously developed hydrogen determinator

    International Nuclear Information System (INIS)

    Gaikwad, Revati; Sonar, V.R.; Pandey, R.K.; Karekar, C.D.; Raul, Seema; Mahanty, B.; Kelkar, A.; Bhatt, R.B.; Behere, P.G.

    2017-01-01

    It is required to determine accurately the percentage composition of hydrogen in the blended gas of N 2 and H 2 prior to deliver to the sintering furnace. A feasibility study has been carried out to determine the percentage composition of hydrogen in the blended gas by using an indigenously developed hydrogen determinator. The instrument uses gas chromatograph-thermal conductivity (GC-TCD) technique to determine hydrogen. The flow of carrier gas was kept at 100 mL min -1 during the analysis. A very close agreement between the determined value and the reported value of hydrogen content in the commercially available N 2 -H 2 mixed cylinder was found by using the indigenous hydrogen determinator. (author)

  7. Development of an installation for the production of high-purity hydrogen using the pressure-swing-adsorption process with coke-oven gas as feedstock

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, M; Sugishita, M

    1986-04-01

    This paper describes how Nippon Steel developed a process for producing high-purity hydrogen using the PSA method with coke-oven gas as a feedstock. The process comprises a gas-compression and gas-cooling stage, a pre-treatment stage, an adsorption stage, a de-oxygenation stage and various control and maintenance devices, etc. The triple-tower plant constructed is the equivalent of a four-tower conventional installation, with a maximum capacity of around 10,000 Nm/sup 3//h. 1 tab., 14 figs., 3 refs.

  8. [Study on treatment of methylene blue wastewater by fly ash adsorption-Fenton and thermal regeneration].

    Science.gov (United States)

    Bai, Yu-Jie; Zhang, Ai-Li; Zhou, Ji-Ti

    2012-07-01

    The physicochemical properties of water-washed fly ash (FA) and acid modified fly ash (M-FA) were investigated. The adsorption of methylene blue by FA and M-FA were studied by batch experiments. Two methods, Fenton-drive oxidation regeneration and thermal regeneration, were used for regeneration of the used FA and M-FA. The result showed that the rate of adsorption process followed the second order kinetics and the adsorption followed Langmuir isotherms. The adsorption equilibrium time was 30 min, and the equilibrium adsorption capacity of FA and M-FA were 4.22 mg x g(-1) and 5.98 mg x g(-1) respectively. The adsorption capability of M-FA was higher than that of FA. In the range of pH 2-12, the adsorption capacity of M-FA increased with the increase of pH, whereas the adsorption capacity of FA decreased slowly until the pH 8 and then increased. Electrostatic adsorption was the major factor on the adsorption capacity. Around 61% and 55% percentage regeneration (PR) were obtained for FA and M-FA respectively when 78.4 mmol x L(-1) H2O2 and 0.72 mmol x L(-1) Fe2+ were used. When the condition of thermal regeneration was 400 degrees C and 2 h, a positive correlation can be found between the PRs of FA and regeneration times, the PRs were 102%, 104% and 107% in three cycles of adsorption-thermal regeneration process. However a negative correlation can be found between the PRs of M-FA and regeneration times, the PRs were 82%, 75% and 74% in three cycles of adsorption-thermal regeneration process. The PR of FA was higher than that of M-FA, and thermal regeneration was superior to Fenton-drive regeneration.

  9. Computational study of ethanol adsorption and reaction over rutile TiO2 (110) surfaces

    KAUST Repository

    Muir, J. N.

    2012-01-01

    Studies of the modes of adsorption and the associated changes in electronic structures of renewable organic compounds are needed in order to understand the fundamentals behind surface reactions of catalysts for future energies. Using planewave density functional theory (DFT) calculations, the adsorption of ethanol on perfect and O-defected TiO 2 rutile (110) surfaces was examined. On both surfaces the dissociative adsorption mode on five-fold coordinated Ti cations (Ti 4+ 5c) was found to be more favourable than the molecular adsorption mode. On the stoichiometric surface E ads was found to be equal to 0.85 eV for the ethoxide mode and equal to 0.76 eV for the molecular mode. These energies slightly increased when adsorption occurred on the Ti 4+ 5c closest to the O-defected site. However, both considerably increased when adsorption occurred at the removed bridging surface O; interacting with Ti 3+ cations. In this case the dissociative adsorption becomes strongly favoured (E ads = 1.28 eV for molecular adsorption and 2.27 eV for dissociative adsorption). Geometry and electronic structures of adsorbed ethanol were analysed in detail on the stoichiometric surface. Ethanol does not undergo major changes in its structure upon adsorption with its C-O bond rotating nearly freely on the surface. Bonding to surface Ti atoms is a σ type transfer from the O2p of the ethanol-ethoxide species. Both ethanol and ethoxide present potential hole traps on O lone pairs. Charge density and work function analyses also suggest charge transfer from the adsorbate to the surface, in which the dissociative adsorptions show a larger charge transfer than the molecular adsorption mode. This journal is © 2012 the Owner Societies.

  10. Hycom Pre - Feasibility study. Final report[Hydrogen communities

    Energy Technology Data Exchange (ETDEWEB)

    Lacobazzi, A; Mario, F di [ENEA, (Italy); Hasenauer, U [Fraunhofer IS, (Germany); Joergensen, B H; Bromand Noergaard, P [Risoe National Lab., (Denmark)

    2005-07-01

    The Quick-start Programme of the European Union Initiative for Growth identifies the hydrogen economy as one of the key areas for investment in the medium term (2004-2015). In this context the HyCOM (Hydrogen Communities) programme has been initiated. The main goal of this programme is the creation of a limited number of strategically sited stand-alone hydrogen communities producing hydrogen from various primary sources (mostly renewables) and using it for heat and electricity production and as fuel for vehicles. This report looks at the establishment of such hydrogen communities, analysing the main technical, economic, social, and environmental aspects as well as financial and regulatory barriers associated with the creation and operation of hydrogen communities. It also proposes a number of concepts for Hydrogen Communities and criteria with which a Hydrogen Community should be evaluated. The study is not in any way intended to be prescriptive. (ln)

  11. Adsorptive studies of hazardous dye Tropaeoline 000 from an aqueous phase on to coconut-husk

    Energy Technology Data Exchange (ETDEWEB)

    Jain, Rajeev [Department of Environmental Chemistry, Jiwaji University, Gwalior 474011 (India)], E-mail: rajeevjain54@yahoo.co.in; Shrivastava, Meenakshi [Department of Environmental Chemistry, Jiwaji University, Gwalior 474011 (India)

    2008-10-30

    This contribution presents result pertaining to the adsorptive removal of water-soluble hazardous dye Tropaeoline 000, on to a low cost adsorbent-coconut-husk and its efficiency in the dye colour sorption was compared with activated carbon (AC). The results obtained from the batch experiments revealed the ability of the coconut-husk to remove the Tropaeoline 000 dye. The adsorption of dye was carried out at different pH, temperatures, amount of adsorbent, contact time, concentration of adsorbate (initial dye concentration) and particle size. The adsorption studies revealed that the ongoing adsorption validates both Langmuir and Freundlich adsorption isotherm at temperatures 30, 40 and 50 deg. The adsorption isotherm data was also employed to calculate thermodynamic parameters like {delta}G{sup o}, {delta}H{sup o} and {delta}S{sup o}. The negative values of {delta}G{sup o} indicate that the dye adsorption process is a spontaneous in nature. The positive value of {delta}H{sup o} shows the endothermic nature of AC/coconut-husk system whereas negative value of {delta}H{sup o} indicates that the exothermic nature of AC/coconut-husk. The adsorption was found to undergo via a pseudo-second order adsorption kinetics and the results revealed that coconut-husk, an agricultural waste, proved to be an excellent low cost adsorbent.

  12. Kinetic and thermodynamic studies on the adsorption of anionic surfactant on quaternary ammonium cationic cellulose.

    Science.gov (United States)

    Zhang, Yuanzhang; Shi, Wenjian; Zhou, Hualan; Fu, Xing; Chen, Xuan

    2010-06-01

    Removal of anionic surfactants from aqueous solutions by adsorption onto quaternary ammonium cationic cellulose (QACC) was investigated. The effects of solution acidity, initial concentration, adsorption time, and temperature on the adsorption of sodium dodecyl-benzene sulfonate (SDBS), sodium lauryl sulfate (SLS), and sodium dodecyl sulfonate (SDS) were studied. The kinetic experimental data fit well with the pseudo-second-order model; the rate constant of the adsorption increased with temperature. The values of apparent activation energy for the adsorption were calculated as ranging from 10.2 to 17.4 kJ/ mol. The adsorption isotherm can be described by the Langmuir isotherm. The values of thermodynamic parameters (deltaH0, deltaS0, and deltaG0) for the adsorption indicated that this process was spontaneous and endothermic. At 318 K, the saturated adsorption capacities of QACC for SDBS, SLS, and SDS were 1.75, 1.53, and 1.39 mmol/g, respectively. The adsorption process was mainly chemisorption and partially physisorption. The results show that QACC is effective for the removal of anionic surfactants.

  13. Adsorptive studies of hazardous dye Tropaeoline 000 from an aqueous phase on to coconut-husk

    International Nuclear Information System (INIS)

    Jain, Rajeev; Shrivastava, Meenakshi

    2008-01-01

    This contribution presents result pertaining to the adsorptive removal of water-soluble hazardous dye Tropaeoline 000, on to a low cost adsorbent-coconut-husk and its efficiency in the dye colour sorption was compared with activated carbon (AC). The results obtained from the batch experiments revealed the ability of the coconut-husk to remove the Tropaeoline 000 dye. The adsorption of dye was carried out at different pH, temperatures, amount of adsorbent, contact time, concentration of adsorbate (initial dye concentration) and particle size. The adsorption studies revealed that the ongoing adsorption validates both Langmuir and Freundlich adsorption isotherm at temperatures 30, 40 and 50 deg. The adsorption isotherm data was also employed to calculate thermodynamic parameters like ΔG o , ΔH o and ΔS o . The negative values of ΔG o indicate that the dye adsorption process is a spontaneous in nature. The positive value of ΔH o shows the endothermic nature of AC/coconut-husk system whereas negative value of ΔH o indicates that the exothermic nature of AC/coconut-husk. The adsorption was found to undergo via a pseudo-second order adsorption kinetics and the results revealed that coconut-husk, an agricultural waste, proved to be an excellent low cost adsorbent

  14. 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 found...... found that the current through the MIS junction is limited by the nanocrystals only in one bias direction, while in the other bias direction the current is limited by the semiconducting substrate. This property may be of relevance for the construction of hybrid electronic devices combining semiconductor...

  15. Study of Adsorption of Copper Species onto Multiwall Carbon Nanotubes

    Science.gov (United States)

    Functionalized CNTs have improved adsorptive capacities over pristine CNTs. These can be used for sensors, membranes, filters and matrix composite enhancements made possible because of their nano-size.

  16. Adsorption study of copper (II) by chemically modified orange peel

    International Nuclear Information System (INIS)

    Feng Ningchuan; Guo Xueyi; Liang Sha

    2009-01-01

    An adsorbent, the chemically modified orange peel, was prepared from hydrolysis of the grafted copolymer, which was synthesized by interaction of methyl acrylate with cross-linking orange peel. The presence of poly (acrylic acid) on the biomass surface was verified by infrared spectroscopy (IR), scanning electron microscopy (SEM) and thermogravimetry (TG). Total negative charge in the biomass surface and the zeta potentials were determined. The modified biomass was found to present high adsorption capacity and fast adsorption rate for Cu (II). From Langmuir isotherm, the adsorption capacity for Cu (II) was 289.0 mg g -1 , which is about 6.5 times higher than that of the unmodified biomass. The kinetics for Cu (II) adsorption followed the pseudo-second-order kinetics. The adsorbent was used to remove Cu (II) from electroplating wastewater and was suitable for repeated use for more than four cycles.

  17. Experimental Challenges in Studying Hydrogen Absorption in Ultrasmall Metal Nanoparticles

    International Nuclear Information System (INIS)

    Zlotea, Claudia; Oumellal, Yassine; Provost, Karine; Ghimbeu, Camelia Matei

    2016-01-01

    Recent advances on synthesis, characterization, and hydrogen absorption properties of ultrasmall metal nanoparticles (defined here as objects with average size ≤3 nm) are briefly reviewed in the first part of this work. The experimental challenges encountered in performing accurate measurements of hydrogen absorption in Mg- and noble metal-based ultrasmall nanoparticles are addressed. The second part of this work reports original results obtained for ultrasmall bulk-immiscible Pd–Rh nanoparticles. Carbon-supported Pd–Rh nanoalloys in the whole binary chemical composition range have been successfully prepared by liquid impregnation method followed by reduction at 300°C. EXAFS investigations suggested that the local structure of these nanoalloys is partially segregated into Rh-rich core and Pd-rich surface coexisting within the same nanoparticles. Downsizing to ultrasmall dimensions completely suppresses the hydride formation in Pd-rich nanoalloys at ambient conditions, contrary to bulk and larger nanosized (5–6 nm) counterparts. The ultrasmall Pd 90 Rh 10 nanoalloy can absorb hydrogen-forming solid solutions under these conditions, as suggested by in situ X-ray diffraction (XRD). Apart from this composition, common laboratory techniques, such as in situ XRD, DSC, and PCI, failed to clarify the hydrogen interaction mechanism: either adsorption on developed surfaces or both adsorption and absorption with formation of solid solutions. Concluding insights were brought by in situ EXAFS experiments at synchrotron: ultrasmall Pd 75 Rh 25 and Pd 50 Rh 50 nanoalloys absorb hydrogen-forming solid solutions at ambient conditions. Moreover, the hydrogen solubility in these solid solutions is higher with increasing Pd content, and this trend can be understood in terms of hydrogen preferential occupation in the Pd-rich regions, as suggested by in situ EXAFS. The Rh-rich nanoalloys (Pd 25 Rh 75 and Pd 10 Rh 90 ) only adsorb hydrogen on the developed surface of ultrasmall

  18. Adsorption of ions on hematite (α-Fe2O3) : a colloid-chemical study

    NARCIS (Netherlands)

    Breeuwsma, A.

    1973-01-01

    This study is primarily intended to provide a better understanding of the adsorption of ions on hematite (α-Fe 2 O 3 ). In addition, due attention is given to the relation between the ionic adsorption and the colloidal stability of hematite sols.

    Chapter 1. is concerned

  19. Glucose recovery from aqueous solutions by adsorption in metal–organic framework MIL-101: a molecular simulation study

    Science.gov (United States)

    Gupta, Krishna M.; Zhang, Kang; Jiang, Jianwen

    2015-01-01

    A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH2 or -CH3 group, the steric hindrance in MIL-101 increases; consequently, the interactions between glucose and framework become less attractive, thus reducing the capacity and mobility of glucose. The presence of ionic liquid, 1-ethyl-3-methyl-imidazolium acetate, as an impurity reduces the strength of hydrogen-bonding between glucose and MIL-101, and leads to lower capacity and mobility. Upon adding anti-solvent (ethanol or acetone), a similar adverse effect is observed. The simulation study provides useful structural and dynamic properties of glucose in MIL-101, and it suggests that MIL-101 might be a potential candidate for glucose recovery. PMID:26242874

  20. Glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101: a molecular simulation study.

    Science.gov (United States)

    Gupta, Krishna M; Zhang, Kang; Jiang, Jianwen

    2015-08-05

    A molecular simulation study is reported on glucose recovery from aqueous solutions by adsorption in metal-organic framework MIL-101. The F atom of MIL-101 is identified to be the most favorable adsorption site. Among three MIL-101-X (X = H, NH2 or CH3), the parent MIL-101 exhibits the highest adsorption capacity and recovery efficacy. Upon functionalization by -NH2 or -CH3 group, the steric hindrance in MIL-101 increases; consequently, the interactions between glucose and framework become less attractive, thus reducing the capacity and mobility of glucose. The presence of ionic liquid, 1-ethyl-3-methyl-imidazolium acetate, as an impurity reduces the strength of hydrogen-bonding between glucose and MIL-101, and leads to lower capacity and mobility. Upon adding anti-solvent (ethanol or acetone), a similar adverse effect is observed. The simulation study provides useful structural and dynamic properties of glucose in MIL-101, and it suggests that MIL-101 might be a potential candidate for glucose recovery.

  1. Hydrogen Mixing Studies (HMS) assessment manual

    International Nuclear Information System (INIS)

    Lam, K.L.; Wilson, T.L.; Travis, J.R.

    1993-06-01

    This report documents some calculations performed to assess the Hydrogen Mixing Studies (HMS) code. Results are presented first for some analytical test problems, including laminar flow and mass diffusion. The von Karman vortex street problem and the Sandia FLAME Facility and Heiss Dampf Reaktor (HDR) containment facility test problems are then discussed. For the analytical problems, the code gave results that agree exceptionally well with the analytical solutions. Calculations for the von Karman vortex street problem were performed at selected Reynolds numbers for several obstacle types. The computed flow patterns agree well with experimental observations-specifically the occurrence of a vortex street (double row of vortices) above a critical Reynolds number. Calculations for the von Karman vortex street problem were performed at selected Reynolds numbers for several obstacle types. The computed flow patterns agree well with experimental observations-specifically the occurrence of a vortex street (double row of vortices) above a critical Reynolds number. The last assessment problem involves modeling the experiment T31.5. The experiment was carried out in the HDR containment building, which is a large, multi-compartment facility (11 300 m 3 free volume in 72 compartments). In the experiment, a steam-water mixture was first injected into the containment to simulate a large-break blowdown of a pressure vessel, and then superheated steam was injected that was followed by a release of helium-hydrogen light gas. The calculated results (pressure, temperature, and gas concentrations) agree reasonably well with the experimental data

  2. Adsorption and desorption study of 14C-Chloropyrifos in two Malaysian agricultural soils

    International Nuclear Information System (INIS)

    Halimah Muhammad; Nashriyah Mat; Tan Yew Ai; Ismail, B.S.

    2004-01-01

    The adsorption equilibrium time and effects of pH and concentration of 14 C-labeled chloropyrifos 0,0-diethyl 0-(3, 5, 6 tricloro-2-pyridyl)-phosphorothiote in soil were investigated. Two types of Malaysian soil under oil palm were used in this study; namely clay loam and clay soil obtained from the Sungai Sedu and Kuala Lumpur International Airport (KLIA) Estates, respectively. Equilibrium studies of chloropyrifos between the agricultural soil and the pesticide solution were conducted. Adsorption equilibrium time was achieved within 6 and 24 hours for clay loam and clay soil, respectively. It was found that chloropyrifos adsorbed by the soil samples was characterized by an initial rapid adsorption after which adsorption remained approximately constant. The percentage of 14 C-labeled chloropyrifos adsorption on soil was found to be higher in clay loam than in clay soils. Results of the study demonstrated that pH affected the adsorption of chloropyrifos on both clay loam and clay soils. The adsorption of chloropyrifos on both types of soil was higher at low pH with the adsorption reduced as the pH increased. Results also suggest that chloropyrifos sorption by soil is concentration dependent. (Author)

  3. Metal adsorption on monolayer blue phosphorene: A first principles study

    Science.gov (United States)

    Khan, Imran; Son, Jicheol; Hong, Jisang

    2018-01-01

    We investigated the electronic structure, adsorption energies, magnetic properties, dipole moment and work function of metal adatoms (Mg, Cr, Mo, Pd, Pt, and Au) adsorption on a blue phosphorene monolayer. For Mg, Pt and Au metals, the most stable state was found in hollow site while for Cr, Mo and Pd metals we found an adsorption in valley site. We suggest that the Pd and Pt atoms prefer 2D growth mode while the Mg, Cr, Mo and Au atoms prefer 3D island growth mode on monolayer phosphorene. The electronic band structures and magnetic properties were dependent on the doping site and dopant materials. For instance, the semiconducting features were preserved in Mg, Pd, Pt, and Au doped systems. However, the Cr and Mo doped systems displayed half-metallic band structures. The total magnetic moment of 4.05, 2.0 and 0.77 μB /impurity atom were obtained in Cr, Mo and Au doped systems whereas the Mg, Pd and Pt doped systems remained nonmagnetic. We also investigated the magnetic interaction between two transition metal impurities. We observed ferromagnetic coupling between two transition metal impurities in Cr and Mo doped systems while the Au doped system displayed almost degenerated magnetic state. For Mg, Cr, and Mo adsorptions, we found relatively large values of dipole moments compared to those in the Pd, Pt and Au adsorptions. This resulted in a significant suppression of the work function in Mg, Cr and Mo adsorptions. Overall, adsorption can tune the physical and magnetic properties of phosphorene monolayer.

  4. Theoretical studies of acrolein hydrogenation on Au20 nanoparticle

    Science.gov (United States)

    Li, Zhe; Chen, Zhao-Xu; He, Xiang; Kang, Guo-Jun

    2010-05-01

    Gold nanoparticles play a key role in catalytic processes. We investigated the kinetics of stepwise hydrogenation of acrolein on Au20 cluster model and compared with that on Au(110) surface. The rate-limiting step barrier of CC reduction is about 0.5 eV higher than that of CO hydrogenation on Au(110) surface. On Au20 nanoparticle, however, the energy barrier of the rate-determining step for CC hydrogenation turns out to be slightly lower than the value for the CO reduction. The selectivity difference on the two substrate models are attributed to different adsorption modes of acrolein: via the CC on Au20, compared to through both CC and CO on Au(110). The preference switch implies that the predicted selectivity of competitive hydrogenation depends on substrate model sensitively, and particles with more low-coordinated Au atoms than flat surfaces are favorable for CC hydrogenation, which is in agreement with experimental result.

  5. Hydrogen storage capacity of lithium-doped KOH activated carbons

    International Nuclear Information System (INIS)

    Minoda, Ai; Oshima, Shinji; Iki, Hideshi; Akiba, Etsuo

    2014-01-01

    Highlights: • The hydrogen adsorption of lithium-doped KOH activated carbons has been studied. • Lithium doping improves their hydrogen adsorption affinity. • Lithium doping is more effective for materials with micropores of 0.8 nm or smaller. • Lithium reagent can alter the pore structure, depending on the raw material. • Optimizing the pore size and functional group is needed for better hydrogen uptake. - Abstract: The authors have studied the hydrogen adsorption performance of several types of lithium-doped KOH activated carbons. In the case of activated cokes, lithium doping improves their hydrogen adsorption affinity from 5.02 kg/m 3 to 5.86 kg/m 3 at 303 K. Hydrogen adsorption density increases by around 17% after lithium doping, likely due to the fact that lithium doping is more effective for materials with micropores of 0.8 nm or smaller. The effects of lithium on hydrogen storage capacity vary depending on the raw material, because the lithium reagent can react with the material and alter the pore structure, indicating that lithium doping has the effect of plugging or filling the micropores and changing the structures of functional groups, resulting in the formation of mesopores. Despite an observed decrease in hydrogen uptake, lithium doping was found to improve hydrogen adsorption affinity. Lithium doping increases hydrogen uptake by optimizing the pore size and functional group composition

  6. Copper adsorption on magnetite-loaded chitosan microspheres: A kinetic and equilibrium study

    Energy Technology Data Exchange (ETDEWEB)

    Podzus, P.E., E-mail: ppodzus@gmail.com [Grupo de Aplicaciones de Materiales Biocompatibles, Departamento de Quimica, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, C1063ACV Buenos Aires (Argentina); Debandi, M.V. [Grupo de Aplicaciones de Materiales Biocompatibles, Departamento de Quimica, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, C1063ACV Buenos Aires (Argentina); Daraio, M.E., E-mail: medit@fi.uba.ar [Grupo de Aplicaciones de Materiales Biocompatibles, Departamento de Quimica, Facultad de Ingenieria, Universidad de Buenos Aires, Paseo Colon 850, C1063ACV Buenos Aires (Argentina)

    2012-08-15

    A composite of Fe{sub 3}O{sub 4} nanoparticles and the biopolymer chitosan, chemically crosslinked, was prepared as microspheres and used to adsorb copper ions, which were chosen as a model of contaminant metal in water. The adsorption of copper on the magnetic microspheres was studied in a batch process, with different aqueous solutions of Cu (II) at concentrations ranging from 40 to 1100 ppm. Kinetic and equilibrium aspects of the adsorption process were studied. The time-dependent Cu (II) adsorption data were well described by a pseudo-second-order kinetic model. It was found that the equilibrium data follow the Langmuir isotherm, with a maximum adsorption capacity of around 500 mg Cu/g chitosan. The used microspheres were removed and after desorption the material was able to be reused as an adsorbent. The prepared microspheres proved efficient in the removal of copper ions through an adsorption process whose kinetic and equilibrium characteristics were analyzed.

  7. Copper adsorption on magnetite-loaded chitosan microspheres: A kinetic and equilibrium study

    International Nuclear Information System (INIS)

    Podzus, P.E.; Debandi, M.V.; Daraio, M.E.

    2012-01-01

    A composite of Fe 3 O 4 nanoparticles and the biopolymer chitosan, chemically crosslinked, was prepared as microspheres and used to adsorb copper ions, which were chosen as a model of contaminant metal in water. The adsorption of copper on the magnetic microspheres was studied in a batch process, with different aqueous solutions of Cu (II) at concentrations ranging from 40 to 1100 ppm. Kinetic and equilibrium aspects of the adsorption process were studied. The time-dependent Cu (II) adsorption data were well described by a pseudo-second-order kinetic model. It was found that the equilibrium data follow the Langmuir isotherm, with a maximum adsorption capacity of around 500 mg Cu/g chitosan. The used microspheres were removed and after desorption the material was able to be reused as an adsorbent. The prepared microspheres proved efficient in the removal of copper ions through an adsorption process whose kinetic and equilibrium characteristics were analyzed.

  8. [Studies on the process of Herba Clinopodii saponins purified with macroporous adsorption resin].

    Science.gov (United States)

    Zhang, Yi; Yan, Dan; Han, Yumei

    2005-10-01

    To study the technological parameters of the purification process of saponins with macroporous adsorption resin. The adsorptive characteristics and elutive parameters of the process were studied by taking the elutive and purified ratio of saponins as markers. 11.4 ml of the extraction of Herba Clinopodii (crude drugs 0.2 g/ml) was purified with a column of macroporous adsorption resin (phi15 mm x H90 mm, dry weight 2.5 g) and washed with 3BV of distilled water, then eluted with 3BV of 30% ethanol and 3BV of 70% ethanol. Most of saponins were collected in the 70% ethanol. With macroporous adsorption resin adsorbing and purifying,the elutive ratio of saponins is 86.8% and the purity reaches 153.2%. So this process of applying macroporous adsorption resin to adsorb and purify Saponins is feasible.

  9. Batch study, equilibrium and kinetics of adsorption of naphthalene using waste tyre rubber granules

    Directory of Open Access Journals (Sweden)

    Felix A. Aisien

    2014-04-01

    Full Text Available The potential use of waste tyre rubber granules (WTRG for the batch adsorption of naphthalene from aqueous solutions was investigated. The effect of various operational variables such as contact time, initial naphthalene concentration, adsorbent dose, size of adsorbent particles, and temperature of solution on the adsorption capacity of WTRG was evaluated. The adsorption of naphthalene by WTRG was a fast kinetic process with an equilibrium contact time of 60 min. A low temperature (5°C, small adsorbent particle size (0.212 mm and higher adsorbent dosage favored the adsorption process. Results of isotherm studies revealed that adsorption of naphthalene was best described by the Langmuir isotherm equation (R2=0.997 while the kinetics of the process was best described by the Lagergren pseudofirst order kinetic equation (R2=0.998. This study has demonstrated the suitability of WTRG for the removal of naphthalene from aqueous solution.

  10. SeO{sub 2} adsorption on CaO surface: DFT study on the adsorption of a single SeO{sub 2} molecule

    Energy Technology Data Exchange (ETDEWEB)

    Fan, Yaming; Zhuo, Yuqun; Lou, Yu; Zhu, Zhenwu [Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Thermal Engineering, Tsinghua University, Beijing 100084 (China); Li, Liangliang [Key Laboratory of Advanced Materials, Department of Material Science and Engineering, Tsinghua University, Beijing 100084 (China)

    2017-08-15

    Highlights: • Adsorption mechanisms of SeO{sub 2} on CaO surface under O{sub 2} were firstly studied by DFT. • The adsorption energies, bond length and electron density maps were calculated. • The electronic structure changes upon adsorption were studied. - Abstract: Selenium is a hazardous element in coal. During coal combustion, most of the selenium will convert to SeO{sub 2} in the flue gas. Ca-based adsorbents, especially CaO, have been considered as a potential sorbent to adsorb SeO{sub 2} due to its low cost. In this paper, the adsorption mechanisms of single SeO{sub 2} on CaO surface were investigated by density functional theory (DFT) calculation. Both the physisorption and chemisorption structures were determined. It has been identified that the adsorption of SeO{sub 2} on CaO surface is primarily chemisorption, while physisorption takes effects at the initial stage of the process. Under O{sub 2} atmosphere, selenate is hard to form. Most of the adsorption products are selenite. Additionally, the electron density maps were obtained to reveal the surface active sites. The partial density of states (PDOS) was calculated for analyzing the electronic structural change of SeO{sub 2} and CaO surface during adsorption. The results provide fundamental information of the adsorption process, which could be meaningful for the development of new absorbents.

  11. Pressure swing adsorption: experimental study of an equilibrium theory

    Energy Technology Data Exchange (ETDEWEB)

    Kayser, J C; Knaebel, K S

    1986-01-01

    A theoretical model of pressure swing adsorption (PSA) processes that is based on local, linear equilibrium of a binary gas mixture with an adsorbent was experimentally tested under conditions supportive of the inherent assumptions and constraints. The components studied were nitrogen, oxygen and argon with 5A zeolite molecular sieve, at temperatures from 20 to 60/sup 0/C. Simple breakthrough experiments were analyzed to predict the slopes of the isotherms within 5.4% (mean absolute error) of actual equilibrium values. In two-bed PSA experiments at pressure ratios from 6.5 to 840, the recoveries of the light component (oxygen and argon) were within 7.1% (mean absolute error) of those predicted by theory. Typically, the feed rate to the process was about 2751 (STP)/kg h, based on the total mass of adsorbent. The light-component product purity averaged 99.6% (based on volume) and was never less than 99.2%, while theory predicts complete separation is possible. The results support the validity of the theoretical model for the conditions of the experiments.

  12. Study on adsorption properties and mechanism of Pb2+ with different carbon based adsorbents.

    Science.gov (United States)

    Song, Min; Wei, Yuexing; Cai, Shipan; Yu, Lei; Zhong, Zhaoping; Jin, Baosheng

    2018-03-15

    Different activated carbon materials are prepared from a series of solid wastes (sawdust, acrylic fabric, tire powder and rice husk) by combination of the KOH activation method and steam activation method. The influences of several parameters such as pH, contact time, adsorbent dosage and temperature on adsorption performance of Pb 2+ with those different carbon adsorbents are investigated. The results demonstrate that C rice husk performance well in the adsorption process. In the following, the C rice husk is used to explain the adsorption mechanism of Pb 2+ by SEM-EDS, FT-IR and XPS. The results illustrate that the surface oxygen-containing functional groups such as carboxyl, lactone group, phenolic hydroxyl and other alkaline metal ions like Na + and K + have significant effect on the adsorption process. A reasonable mechanism of Pb 2+ adsorption is proposed that the ion exchange play key roles in the adsorption process. In addition, the effects of Cu 2+ , Zn 2+ on the Pb 2+ adsorption capacity with the four carbon adsorbents are also studied and the results demonstrate that other heavy metals play positive effects on the adsorption of Pb 2+ . Copyright © 2017 Elsevier B.V. All rights reserved.

  13. Study on the adsorption-desorption characteristics of 14C-pirimicarb in soils

    International Nuclear Information System (INIS)

    Guo Jiangfeng; Sun Jinhe; Li Xingming

    1995-01-01

    14 C-pirimicarb was used to study its adsorption-desorption behavior in 8 kinds of soils. The results indicated that there were significant differences in its adsorption with different kinds of soil. The lowest adsorption percentage was only 13.16% and the highest one was 87.75%. The amount of adsorption in the same kind of soil increased with the concentration of pesticide, but concentration had little influence on the adsorption within the certain range of concentrations. Multiple linear regression equation was developed for prediction of adsorption and determination of the relative importance of the soil parameters. It was significant that the key factors, soil pH and clay content were negatively and positively correlated with the adsorption respectively. The adsorption equilibrium of pirimicarb in soils could be well described by both the Freundlich isotherm and the Langmuir isotherm. The adsorbed 14 C-pirimicarb could disrobe from soil and its desorption was also influenced by soil properties described by multiple linear regression equation

  14. A Study on adsorption of Li from aqueous solution using various adsorbents

    Energy Technology Data Exchange (ETDEWEB)

    Ryoo, Keon Sang [Dept. of Applied Chemistry, Andong National University, Andon (Korea, Republic of); Kim, Dae Ik [School of Electrical, Electronic Communication, and Computer Engineering, Chonnam National University, Yeosu (Korea, Republic of)

    2015-04-15

    The aim of the present study is to explore the possibility of utilizing fly ash, loess and activated charcoal for the adsorption of Li in aqueous solution. Batch adsorption experiments were performed to evaluate the influences of various factors like initial concentration, contact time, and temperature. The adsorption data showed that fly ash and activated charcoal are not effective for the adsorption of Li. On the contrary, loess showed much higher adsorption capacity for Li. The adsorption of Li on loess was highly concentration dependent. It was found that the adsorption capacity of loess is favored at a lower Li concentration. At equilibrium, approximately 95% of adsorption was achieved by loess. The equilibrium data were fitted well to the Freundlich isotherm model. The pseudo-second-order kinetic model appeared to be the better-fitting model because it has higher R 2 compared to the pseudo-first-order kinetic models. The thermodynamic parameters such as free energy ΔG, the enthalpy ΔH, and the entropy ΔS were calculated.

  15. Equilibrium Kinetics and Thermodynamic Studies of the Adsorption of Tartrazine and Sunset Yellow

    Directory of Open Access Journals (Sweden)

    F. O. Okeola

    2017-04-01

    Full Text Available Batch adsorption experiment was carried out on freema (combination of Tartrazine and Sunset Yellow an adsorbent prepared from moringa pod. The adsorption capacity of the adsorbent was determined. Effect of such factors as initial concentration of the adsorbate solution, contact time with the adsorbent, pH of the dye solution, and temperature of the dye solution on the adsorption capacity of the absorbent was determined. The result showed that the optimum adsorption was attained at pH of 3, adsorption equilibrium was attained within 60 min. The adsorption capacity increases with increase in initial concentration of the dye solution. The result of the kinetics study showed that the adsorption process was better described by the pseudo-second order rate equation. The adsorption process fitted well with both Freundlich (R2 = 0.983 and Langmuir (R2 = 0.933 models. Thermodynamic result showed ΔH and ΔS were all negative. Gibbs free energy change (ΔG increases with increase in temperature of the dye solution.

  16. Study of BSA protein adsorption/release on hydroxyapatite nanoparticles

    Science.gov (United States)

    Swain, Sanjaya Kumar; Sarkar, Debasish

    2013-12-01

    Three different spherical, rod and fibrous morphologies of hydroxyapatite (HA) nanoparticles have been prepared through control over the processing parameters like temperature, pH and Ca:P ratio. Protein adsorption/release with respect to HA nanoparticle morphologies are investigated using model protein bovine serum albumin (BSA). BSA adsorption on HA nanoparticles follows Langmuir adsorption isotherm. Thermal analysis and FT-IR spectrum confirms the BSA adhesion and retention of their secondary structure. High surface area with high Ca:P ratio nanorod adsorbs relatively more amount (28 mg BSA/gm of nanorod HA) of BSA within 48 h in comparison with counterpart fibroid and spherical morphologies. Slow and steady BSA release (75 wt% of adsorbed BSA in 96 h) from nanorod HA is found as futuristic drug delivery media.

  17. Comparative Study on Adsorption of Mn(II from Aqueous Solutions on Various Activated Carbons

    Directory of Open Access Journals (Sweden)

    K. A. Emmanuel

    2009-01-01

    Full Text Available The adsorption of Mn(II on indigenously prepared activated carbons (IPAC from Bombax malabaricum, Pithecelobium dulse, Ipomea batatas and Peltaforum ferraginium have been studied. The effects of various experimental parameters have been investigated using batch adsorption technique. The extent of Mn(II removal increased with decrease in initial concentration of the Mn(II, particle size of the adsorbent and increased with increase in contact time, amount of adsorbent used and the initial pH of the solution. Adsorption data were modeled using Freundlich and Langmuir adsorption isotherms and first order kinetic equations. The kinetics of adsorption was found to be first order with regard to intra-particle diffusion rate. The results indicate that such carbons could be employed as low cost adsorbents in waste water treatment for the removal of Mn(II.

  18. Kinetics of marine surfactant adsorption at an air water interface. Baltic Sea studies

    Directory of Open Access Journals (Sweden)

    Stanis³aw J. Pogorzelski

    2001-12-01

    Full Text Available The paper contains the results of studies of natural surface film adsorption kinetics carried out in inland waters and in shallow offshore regions of the Baltic Sea during 2000-01 under calm sea conditions. The novel approach presented here for the adsorption dynamics is based on the mixed kinetic-diffusion model and analyses of the surface pressure-time plots at short (t ->0 and long( t -> ∞ adsorption time intervals. Values of the effective relative diffusion coefficient Deff / D (= 0.008-0.607 and energy barrier for adsorption Ea / RT (= 0.49-7.10 agree well with the data reported for model non-ionic surfactant solutions of pre-cmc concentrations. Wind speed is one of the factors affecting the adsorption barrier via the increased surface pressure of the natural film exposed to wind shear stress (~ U102, and enters the relation Ea / RT = 1.70 U101/3.

  19. Adsorption of Zn(II) on the kaolinite(001) surfaces in aqueous environment: A combined DFT and molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Qiang; Kong, Xiang-Ping; Zhang, Bao-Hua; Wang, Juan, E-mail: juaner80@163.com

    2017-08-31

    Highlights: • Zn(II) adsorption on two types of neutral kaolinite(001) surfaces is investigated. • Surface “Ou” is found the preferred site for mono- and bi-dentate complexes. • Both Zn(II) and surface oxygen accept electrons from aqua oxygens. • Coupling of O 2p with Zn sp{sup 3}d{sup 2} (or sp{sup 3}) hybridization states is the bonding nature. - Abstract: Adsorption of Zn(II) on two types of neutral (001) surfaces of kaolinite, tetrahedral Si(t) and octahedral Al(o), was studied by means of DFT calculations and classical molecular dynamics simulations. The position and structure for both outer-sphere and mono-/bi-dentate inner-sphere complexes of Zn(II) in aqueous environment were examined, with binding energy and radial distribution function calculated. Outer-sphere complex on the Si(t) surface, monodentate inner-sphere complex of “O{sub u}” (surface oxygen with “upright” hydrogen) site and bidentate complex of “O{sub u}-O{sub u}” site of neighboring Al centers on the Al(o) surface are considered to be the dominant adsorption species. The outer-sphere complex is found six-coordinated with distorted octahedral geometry, while both the inner-sphere complexes exhibit the tetrahedral structure with coordination number of four. Hydrogen bonding interactions between oxygen or hydrogen of the kaolinite(001) surfaces and the aqua ligands of Zn(II) act as the key role for the structure and stability of adsorption complexes. Upon the Mulliken population analysis and partial density of states, both Zn(II) and surface oxygen accept electrons from aqua oxygens, and coupling of O 2p with the sp{sup 3}d{sup 2} or sp{sup 3} hybridization states of Zn(II) is the primary bonding nature of Zn(II) with oxygen in outer- and inner-sphere complexes, respectively.

  20. Positron annihilation study of hydrogen storage alloys

    International Nuclear Information System (INIS)

    Shirai, Yasuharu; Araki, Hideki; Sakaki, Kouji

    2003-01-01

    Some AB 5 and AB 2 hydrogen storage alloys have been characterized by using positron-annihilation lifetime spectroscopy. It has been shown that they contain no constitutional vacancies and that deviations from the stoichiometric compositions are all compensated by antistructure atoms. Positron lifetimes in fully-annealed LaNi 5-x Al x and MmNi 5-x Al x alloys show good correlation with their hydrogen desorption pressures. On the other hand, surprising amounts of vacancies together with dislocations have been found to be generated during the first hydrogen absorption process of LaNi 5 and ZrMn 2 . These lattice defects play important role in hydrogen absorption-desorption processes of hydrogen storage alloys. (author)

  1. Study on adsorption mechanism of ammonia nitrogen in wastewater by natural heulandite

    Directory of Open Access Journals (Sweden)

    Xuekai JIN

    2018-02-01

    Full Text Available In order to explore the adsorption mechanism and optimal regeneration method of natural heulandite to high ammonia nitrogen wastewater, the natural heulandite from Hebei Province is selected as the research object. The adsorption kinetics, adsorption isotherms and adsorption thermodynamics are studied by single factor test. The results show that the adsorption process of ammonia nitrogen on heulandite with particle size range of 50~600 μm complies with the quasi-second order kinetic equation with ammonia nitrogen concentration of 500 mg/L at temperature of 25 ℃. Particle diffusion and liquid film diffusion are the dominated process of the adsorption. The adsorption capacity of heulandite is 7.81 mg/g at temperature of 45 ℃. The adsorption isotherm of ammonia nitrogen on the experimental heulandite is fitted well with Freundlich model. Gibbs free energy ΔG is calculated to be less than zero, indicating that the adsorption of ammonia nitrogen on the experimental heulandite is a spontaneous endothermic reaction. Additionally, the adsorption capacity of heulandite increases with appropriate increaseing in temperature. The optimal regeneration solvent of the saturated heulandite is 0.1 mol/L of NaCl, with which the desorption rate increases to 79%, and the times of elution and regeneration are more than 5. The results of this study can improve the economic benefits and environmental value of heulandite in the treatment of ammonia nitrogen wastewater. It can be seen that heulandite in the industrial wastewater treatment has broad prospects for application.

  2. Hydrogen adsorption in microporous alkali-doped carbons (single-wall carbon nano-tubes and activated carbons)

    International Nuclear Information System (INIS)

    Laurent Duclaux; Szymon Los; Michel Letellier; Philippe Azais; Roland Pellenq; Thomas Roussel; Xavier Fuhr

    2006-01-01

    Doping of microporous carbon by Li or K leads to an increase in the energy of adsorption of H 2 or D 2 molecules. Thus, the room temperature sorption capacities (at P≤3 MPa) can be higher than the ones of the raw materials after slight doping. However, the maximum H 2 (or D 2 ) storage uptake measured at T≤ 77 K is lower than the one of pristine materials as the sites of adsorption are occupied by alkali ions inserted in the micropores. The microporous adsorption sites of doped single-walled carbon nano-tubes, identified by neutron diffraction, are both the interstitial voids (in electric-arc or HiPCO tubes) in between the tubes and the central canals of the tubes (only in HiPCO tubes). (authors)

  3. H?, D? and HD adsorption upon the metal-organic framework [Cu?Zn?(btc)?]? studied by pulsed ENDOR and HYSCORE spectroscopy

    Science.gov (United States)

    Jee, Bettina; Hartmann, Martin; Pöppl, Andreas

    2013-10-01

    The adsorption of hydrogen has become interesting in terms of gas separation as well as safe and reversible storage of hydrogen as an energy carrier. In this regard, metal-organic framework compounds are potential candidates. The metal-organic framework [Cu?Zn?(btc)?]? as a partially Zn-substituted analogue of the well known compound HKUST-1 is well suited for studying adsorption geometries at cupric ions by electron paramagnetic resonance (EPR) methods due to the formation of few mixed Cu/Zn paddle wheel units with isolated S = 1/2 electron spins. The adsorption of hydrogen (H2) as well as the deuterium (D2) and HD molecules were investigated by continuous wave EPR and pulsed ENDOR and HYSCORE spectroscopy. The principal values of the proton and deuterium hyperfine coupling tensors ? and ? were determined by spectral simulations as well as of the deuterium nuclear quadrupole tensor ? for adsorbed HD and D2. The results show a side-on coordination of HD and D2 with identical Cu-H and Cu-D distances rCuX = 2.8 Å with the tensors ? and ? aligned parallel to the C4 symmetry axis of the paddle wheel unit. A thermodynamic non-equilibrium state with J = 1, mJ = ±1 is indicated by the experimental data with ? and ? averaged by rotation around C4.

  4. Hydrogen Mixing Studies (HMS), user's manual

    International Nuclear Information System (INIS)

    Lam, K.L.; Wilson, T.L.; Travis, J.R.

    1994-12-01

    Hydrogen Mixing Studies (HMS) is a best-estimate analysis tool for predicting the transport, mixing, and combustion of hydrogen and other gases in nuclear reactor containments and other facilities. It can model geometrically complex facilities having multiple compartments and internal structures. The code can simulate the effects of steam condensation, heat transfer to walls and internal structures, chemical kinetics, and fluid turbulence. The gas mixture may consist of components included in a built-in library of 20 species. HMS is a finite-volume computer code that solves the time-dependent, three-dimensional (3D) compressible Navier Stokes equations. Both Cartesian and cylindrical coordinate systems are available. Transport equations for the fluid internal energy and for gas species densities are also solved. HMS was originally developed to run on Cray-type supercomputers with vector-processing units that greatly improve the computational speed, especially for large, complex problems. Recently the code has been converted to run on Sun workstations. Both the Cray and Sun versions have the same built-in graphics capabilities that allow 1D, 2D, 3D, and time-history plots of all solution variables. Other code features include a restart capability and flexible definitions of initial and time-dependent boundary conditions. This manual describes how to use the code. It explains how to set up the model geometry, define walls and obstacles, and specify gas species and material properties. Definitions of initial and boundary conditions are also described. The manual also describes various physical model and numerical procedure options, as well as how to turn them on. The reader also learns how to specify different outputs, especially graphical display of solution variables. Finally sample problems are included to illustrate some applications of the code. An input deck that illustrates the minimum required data to run HMS is given at the end of this manual

  5. The adsorption of mercury on tungsten (100) studied by ultra-violet photoelectron spectroscopy

    International Nuclear Information System (INIS)

    Egelhoff, W.F. Jr.; Perry, D.L.; Linnett, J.W.

    1976-01-01

    In recent years, photoelectron spectroscopy has been applied to the study of adsorption on several metal surfaces. A popular choice of substrate has been the 100 face of single crystal tungsten, since adsorption on this surface has been well-characterised by a wide variety of experimental techniques. In this letter a study of the adsorption of mercury on W(100) by ultra-violet photoelectron spectroscopy (UPS) is reported. These results, seen in the context of previous UPS studies of chemisorption, show a number of interesting features. (Auth.)

  6. DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene

    International Nuclear Information System (INIS)

    Zhang, Hong-ping; Luo, Xue-gang; Song, Hong-tao; Lin, Xiao-yan; Lu, Xiong; Tang, Youhong

    2014-01-01

    Highlights: • Fe-doped and Pt-doped graphene can significantly improve the interactions between H 2 S and graphene. • The location of S had an important role in the interactions between H 2 S and Fe-doped graphene. • The influence of Fe-S distance can be very weak in a certain range and H 2 S can be dissociated into S and H 2 . - Abstracts: Understanding the interaction mechanisms of hydrogen sulfide (H 2 S) with graphene is important in developing graphene-based sensors for gas detection and removal. In this study, the effects of doped Fe atom on interaction of H 2 S with graphene were investigated by density functional theory calculations. Analyses of adsorption energy, electron density difference, and density of states indicated that the doped Fe atom can significantly improve the interaction of H 2 S gas molecules with graphene, as well as Pt-doped graphene. The location of the sulfur atom is important in the interactions between H 2 S and Fe-doped graphene. The influence of the Fe-S distance can be very weak within a certain distance, as simulated in this study

  7. A kinetic study of the electrochemical hydrogenation of ethylene

    International Nuclear Information System (INIS)

    Sedighi, S.; Gardner, C.L.

    2010-01-01

    In this study, we have examined the kinetics of the electrochemical hydrogenation of ethylene in a PEM reactor. While in itself this reaction is of little industrial interest, this reaction can be looked upon as a model reaction for many of the important hydrogenation processes including the refining of heavy oils and the hydrogenation of vegetable oils. To study the electrochemical hydrogenation of ethylene, several experimental techniques have been used including polarization measurements, measurement of the composition of the exit gases and potential step, transient measurements. The results show that the hydrogenation reaction proceeds rapidly and essentially to completion. By fitting the experimental transient data to the results from a zero-dimensional mathematical model of the process, a set of kinetic parameters for the reactions has been obtained that give generally good agreement with the experimental results. It seems probable that similar experimental techniques could be used to study the electrochemical hydrogenation of other unsaturated organic molecules of more industrial significance.

  8. Equilibrium and kinetics studies of metal ion adsorption on dyed ...

    African Journals Online (AJOL)

    GREGO

    2007-04-02

    Apr 2, 2007 ... Initial concentration of Cu(II) ions = 20 mg/l, adsorbent dose = 1.0 g. Table 2 Experiment Data of ... diffusivity of the metal ion would be independent of the extent of sorption .... exchange and adsorption. Equilibrium parameter.

  9. Studies of surface adsorption on LiAlO2

    International Nuclear Information System (INIS)

    Fischer, A.K.; Johnson, C.E.; McDaniel, J.A.

    1986-01-01

    Computational and experimental approaches are being taken to understanding surface adsorption/desorption effects on tritium inventory and release. The computational survey integrates a thermodynamic treatment of surface adsorption and bulk phase effects such as solubility and gas phase composition. The system T 2 O:T 2 :LiAlO 2 was examined. The calculations indicate that surface adsorption can be expected to contribute most to tritium inventory under the conditions of lower temperatures and higher oxygen activities. Higher temperature and lower oxygen activity favor lower surface inventory. In the experimental work, a high temperature gas chromatograph was constructed in order to measure the H 2 O:H 2 surface adsorption isotherms and the solubility of hydroxide in LiAlO 2 . Preliminary data indicate that at 478 K approximately 15% of the surface is coverred for a partial pressure of H 2 O of approximately 52 Pa. Calculated values can be obtained that are in reasonable agreement with this. (orig.)

  10. THERMODYNAMIC STUDIES ON THE ADSORPTION OF Cu2+ ...

    African Journals Online (AJOL)

    KEY WORDS: Amine-modified bentonite, TEPA, Heavy metal ions, Adsorption ..... charged due to the isomorphous substitutions within the layers of Al3+ for Si4+ in ... temperature, high temperature was advantageous for Cu2+, Ni2+ and Cd2+ ...

  11. Studies of surface adsorption on LiAlO2

    International Nuclear Information System (INIS)

    Fischer, A.K.; McDaniel, J.A.; Johnson, C.E.

    1986-01-01

    Computational and experimental approaches are being taken to understanding surface adsorption/desorption effects on tritium inventory and release. The computational survey integrates a thermodynamic treatment of surface adsorption and bulk phase effects such as solubility and gas phase composition. The system T 2 O:T 2 :LiAlO 2 was examined. The calculations indicate that surface adsorption can be expected to contribute most to tritium inventory under the conditions of lower temperatures and higher oxygen activities. Higher temperature and lower oxygen activity favor lower surface inventory. In the experimental work, a high temperature gas chromatograph was constructed in order to measure the H 2 O:H 2 surface adsorption isotherms and the solubility of hydroxide in LiAlO 2 . Preliminary data indicate that at 478K approximately 15% of the surface is covered for a partial pressure of H 2 O of approximately 52 Pa. Calculated values can be obtained that are in reasonable agreement with this

  12. Adsorption of charged and neutral polymer chains on silica surfaces: The role of electrostatics, volume exclusion, and hydrogen bonding

    NARCIS (Netherlands)

    Spruijt, Evan; Biesheuvel, P.M.; de Vos, Wiebe Matthijs

    2015-01-01

    We develop an off-lattice (continuum) model to describe the adsorption of neutral polymer chains and polyelectrolytes to surfaces. Our continuum description allows taking excluded volume interactions between polymer chains and ions directly into account. To implement those interactions, we use a

  13. A computational study on the adsorption configurations and reactions of SiH{sub x}(x = 1-4) on clean and H-covered Si(100) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Le, Thong N-M [Molecular Science and Nano-Materials Laboratory, Institute for Computational Science and Technology, Quang Trung Software Park, Dist. 12, Ho Chi Minh City (Viet Nam); Raghunath, P. [Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, Hsinchu 300, Taiwan (China); Huynh, Lam K., E-mail: lamhuynh.us@gmail.com [Department of Applied Chemistry, School of Biotechnology,International University, VNU-HCMC, Quarter 6, Linh Trung, Thu Duc District, Ho Chi Minh City (Viet Nam); Lin, M.C., E-mail: chemmcl@emory.edu [Center for Interdisciplinary Molecular Science, Department of Applied Chemistry, National Chiao Tung University, Hsinchu 300, Taiwan (China)

    2016-11-30

    Highlights: • Possible adsorption configurations of all adsorbates on Si(100) surface are systematically explored. • The mechanisms leading to the formation of silicon adatoms on the surface are proposed. • The barriers for hydrogen abstractions from the surface are negligible comparing to the barriers for the hydrogen migrations. • The barriers for hydrogen abstractions from the adsorbed speices are negligible comparing to the barriers for the decompositions. - Abstract: Possible adsorption configurations of H and SiH{sub x} (x = 1 − 4) on clean and H-covered Si(100) surfaces are determined by using spin-polarized DFT calculations. The results show that, on the clean surface, the gas-phase hydrogen atom and SiH{sub 3} radicals effectively adsorb on the top sites, while SiH and SiH{sub 2} prefer the bridge sites of the first layer. Another possibility for SiH is to reside on the hollow sites with a triple-bond configuration. For a partially H-coverd Si(100) surface, the mechanism is similar but with higher adsorption energies in most cases. This suggests that the surface species become more stable in the presence of surface hydrogens. The minimum energy paths for the adsorption/migration and reactions of H/SiH{sub x} species on the surfaces are explored using the climbing image-nudged elastic band method. The competitive surface processes for Si thin-film formation from SiH{sub x} precursors are also predicted. The study reveals that the migration of hydrogen adatom is unimportant with respect to leaving open surface sites because of its high barriers (>29.0 kcal/mol). Alternatively, the abstraction of hydrogen adatoms by H/SiH{sub x} radicals is more favorable. Moreover, the removal of hydrogen atoms from adsorbed SiH{sub x}, an essential step for forming Si layers, is dominated by abstraction rather than the decomposition processes.

  14. Adsorption Properties of Doxorubicin Hydrochloride onto Graphene Oxide: Equilibrium, Kinetic and Thermodynamic Studies

    Directory of Open Access Journals (Sweden)

    Zonghua Wang

    2013-05-01

    Full Text Available Doxorubicin hydrochloride (DOX is an effective anticancer agent for leukemia chemotherapy, although its clinical use has been limited because of its side effects such as cardiotoxicity, alopecia, vomiting, and leucopenia. Attention has been focussed on developing new drug carriers with high adsorption capacity and rapid adsorption rate in order to minimize the side effects of DOX. Graphene oxide (GO, a new type of nanomaterial in the carbon family, was prepared by Hummers method and used as adsorbent for DOX from aqueous solution. The physico-chemical properties of GO were characterized by transmission electron microscope (TEM, Fourier transform infrared spectroscopy (FTIR, zeta potential, and element analysis. The adsorption properties of DOX on GO were studied as a function of contact time, adsorbent dosage, temperature and pH value. The results showed that GO had a maximum adsorption capacity of 1428.57 mg/g and the adsorption isotherm data fitted the Langmuir model. The kinetics of adsorption fits a pseudo-second-order model. The thermodynamic studies indicate that the adsorption of DOX on GO is spontaneous and endothermic in nature.

  15. Spectroscopic studies of hydrogen atom and molecule collisions: Performance report

    International Nuclear Information System (INIS)

    Kielkopf, J.

    1986-01-01

    This research is concerned with spectroscopic measurements of collisions in atomic and molecular hydrogen in order to clarify the basic physical processes that take place during radiative collisions and to provide experimental values for systems where the theoretical analysis is tractable. To this end, we proposed to measure from the cores to the far wings the profiles of the spectral lines of atomic hydrogen broadened by molecular hydrogen and noble gases, and to study energy transfer in the atom and molecule

  16. Simple approach to study biomolecule adsorption in polymeric microfluidic channels

    International Nuclear Information System (INIS)

    Gubala, Vladimir; Siegrist, Jonathan; Monaghan, Ruairi; O’Reilly, Brian; Gandhiraman, Ram Prasad; Daniels, Stephen; Williams, David E.; Ducrée, Jens

    2013-01-01

    Highlights: ► A simple tool to assess biomolecule adsorption onto the surfaces of microchannels. ► Development for dilution by surface-adsorption based depletion of protein samples. ► It can easily be done using a readily available apparatus like a spin-coater. ► The assessment tool is facile and quantitative. ► Straightforward comparison of different surface chemistries. - Abstract: Herein a simple analytical method is presented for the characterization of biomolecule adsorption on cyclo olefin polymer (COP, trade name: Zeonor ® ) substrates which are widely used in microfluidic lab-on-a-chip devices. These Zeonor ® substrates do not possess native functional groups for specific reactions with biomolecules. Therefore, depending on the application, such substrates must be functionalized by surface chemistry methods to either enhance or suppress biomolecular adsorption. This work demonstrates a microfluidic method for evaluating the adsorption of antibodies and oligonucleotides surfaces. The method uses centrifugal microfluidic flow-through chips and can easily be implemented using common equipment such as a spin coater. The working principle is very simple. The user adds 40 L of the solution containing the sample to the starting side of a microfluidic channel, where it is moved through by centrifugal force. Some molecules are adsorbed in the channel. The sample is then collected at the other end in a small reservoir and the biomolecule concentration is measured. As a pilot application, we characterized the adsorption of goat anti-human IgG and a 20-mer DNA on Zeonor ® , and on three types of functionalized Zeonor: 3-aminopropyltriethoxysilane (APTES) modified surface with mainly positive charge, negatively charged surface with immobilized bovine serum albumin (BSA), and neutral, hydrogel-like film with polyethylene glycol (PEG) characteristics. This simple analytical approach adds to the fundamental understanding of the interaction forces in real

  17. Simple approach to study biomolecule adsorption in polymeric microfluidic channels

    Energy Technology Data Exchange (ETDEWEB)

    Gubala, Vladimir, E-mail: V.Gubala@kent.ac.uk [Biomedical Diagnostics Institute (BDI), National Centre for Sensor Research (NCSR), Dublin City University, Dublin 9 (Ireland); Medway School of Pharmacy, University of Kent, Central Avenue, Anson 120, Chatham Maritime, Kent ME4 4TB (United Kingdom); Siegrist, Jonathan; Monaghan, Ruairi; O' Reilly, Brian; Gandhiraman, Ram Prasad [Biomedical Diagnostics Institute (BDI), National Centre for Sensor Research (NCSR), Dublin City University, Dublin 9 (Ireland); Daniels, Stephen [Biomedical Diagnostics Institute (BDI), National Centre for Sensor Research (NCSR), Dublin City University, Dublin 9 (Ireland); National Centre for Plasma Science and Technology (NCPST), Dublin City University, Dublin 9 (Ireland); Williams, David E. [Biomedical Diagnostics Institute (BDI), National Centre for Sensor Research (NCSR), Dublin City University, Dublin 9 (Ireland); MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical Sciences, University of Auckland, Auckland 1142 (New Zealand); Ducree, Jens [Biomedical Diagnostics Institute (BDI), National Centre for Sensor Research (NCSR), Dublin City University, Dublin 9 (Ireland)

    2013-01-14

    Highlights: Black-Right-Pointing-Pointer A simple tool to assess biomolecule adsorption onto the surfaces of microchannels. Black-Right-Pointing-Pointer Development for dilution by surface-adsorption based depletion of protein samples. Black-Right-Pointing-Pointer It can easily be done using a readily available apparatus like a spin-coater. Black-Right-Pointing-Pointer The assessment tool is facile and quantitative. Black-Right-Pointing-Pointer Straightforward comparison of different surface chemistries. - Abstract: Herein a simple analytical method is presented for the characterization of biomolecule adsorption on cyclo olefin polymer (COP, trade name: Zeonor{sup Registered-Sign }) substrates which are widely used in microfluidic lab-on-a-chip devices. These Zeonor{sup Registered-Sign} substrates do not possess native functional groups for specific reactions with biomolecules. Therefore, depending on the application, such substrates must be functionalized by surface chemistry methods to either enhance or suppress biomolecular adsorption. This work demonstrates a microfluidic method for evaluating the adsorption of antibodies and oligonucleotides surfaces. The method uses centrifugal microfluidic flow-through chips and can easily be implemented using common equipment such as a spin coater. The working principle is very simple. The user adds 40 L of the solution containing the sample to the starting side of a microfluidic channel, where it is moved through by centrifugal force. Some molecules are adsorbed in the channel. The sample is then collected at the other end in a small reservoir and the biomolecule concentration is measured. As a pilot application, we characterized the adsorption of goat anti-human IgG and a 20-mer DNA on Zeonor{sup Registered-Sign }, and on three types of functionalized Zeonor: 3-aminopropyltriethoxysilane (APTES) modified surface with mainly positive charge, negatively charged surface with immobilized bovine serum albumin (BSA), and

  18. First-principles studies on the adsorption of molecular oxygen on Ba(110) surface

    International Nuclear Information System (INIS)

    Li, S.F.; Xue Xinlian; Li Pinglin; Li Xinjian; Jia Yu

    2006-01-01

    The adsorption of O 2 on Ba(110) surface is studied with first-principles calculations based on density functional theory. Our calculations predict that O 2 may prefer to dissociative adsorption on Ba(110) surface without obvious barrier. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O 2 orbitals and the d states of Ba(110) surface may play an important role in the dissociation adsorption

  19. Study on the adsorption of Cu(II) by folic acid functionalized magnetic graphene oxide

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Cuicui [Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); School of Material Science and Engineering, University of Jinan, Jinan 250022 (China); Ge, Heyi, E-mail: geheyi@sina.com [Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); School of Material Science and Engineering, University of Jinan, Jinan 250022 (China); Zhao, Yueying [Shandong Xiaguang Industrial Co., Ltd., Jining 272000 (China); Liu, Shanshan; Zou, Yu; Zhang, Wenbo [Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); School of Material Science and Engineering, University of Jinan, Jinan 250022 (China)

    2017-02-01

    The folic acid functionalized magnetic graphene oxide (FA-mGO) as a new adsorbent has been synthesized in this work for the elimination of Cu(II) from waste water. The as-prepared FA-mGO was tested by SEM, TEM, particle size analyzer, FTIR, XRD, Roman spectrum, TGA and magnetic properties analyzer. Some factors, such as adsorbent dose, pH, contact time, initial concentration of adsorbate and temperature were explored. The results showed that the FA-mGO had the better adsorption performance than mGO. After 40 min, the adsorption equilibrium could be reached. Furthermore, the adsorption property obeyed the pseudo-second order kinetic model and the Temkin isotherms well. The maximum adsorption capacity was 283.29 mg/g for Cu(II) from Pseudo-second-order model at pH=5 and 318 K. The chelation action between FA and Cu(II) along with electrostatic incorporation between GO and Cu(II) determined the favourable adsorption property. Besides, thermodynamic studies results ∆G{sup 0}<0, ∆H{sup 0}>0, ∆S{sup 0}>0 suggested that the adsorption mechanism was an endothermic and spontaneous process essentially. Finally, desorption and reusability studies imply FA-mGO has an excellent reproducibility and is benefit to environmental protection and resource conservation. - Graphical abstract: Schematic illustration of preparing FA-mGO. - Highlights: • The FA-mGO was synthesized for the removal of Cu(II). • The chelation action and electrostatic incorporation determined the favourable adsorption property. • The adsorption property obeyed the pseudo-second-order and Temkin models well. • The adsorption mechanism was an endothermic and spontaneous process. • The FA-mGO has an excellent reproducibility.

  20. Spectroscopic study of cystine adsorption on pyrite surface: From vacuum to solution conditions

    Energy Technology Data Exchange (ETDEWEB)

    Sanchez-Arenillas, M.; Mateo-Marti, E., E-mail: mateome@cab.inta-csic.es

    2015-09-08

    Highlights: • Successful adsorption of cystine on pyrite surface under several conditions. • Detailed XPS spectroscopic characterization of cystine adsorption on pyrite surface. • Spectroscopy evidence, oxidation and anoxic conditions adjust molecular adsorption. • Molecular chemistry on pyrite is driven depending on the surrounding conditions. • The cystine/pyrite(100) model is in good agreement with Wächtershäuser’s theory. - Abstract: We characterized the adsorption of cystine molecules on pyrite surface via X-ray photoelectron spectroscopy. Anoxic conditions were simulated under ultra-high-vacuum conditions. In contrast, to simulate oxidation conditions, the molecules were adsorbed on pyrite surface from solution. A novel comparative analysis revealed remarkable differences with respect to molecular adsorption and surface chemistry induced by environmental conditions. Molecular adsorption under anoxic conditions was observed to be more favorable, concentrating a large number of molecules on the surface and two different chemical species. In contrast, the presence of oxygen induced an autocatalytic oxidation process on the pyrite surface, which facilitated water binding on pyrite surface and partially blocked molecular adsorption. Pyrite is a highly reactive surface and contains two crucial types of surface functional groups that drive molecular chemistry on the surface depending on the surrounding conditions. Therefore, the system explored in this study holds interesting implications for supporting catalyzed prebiotic chemistry reactions.

  1. Spectroscopic study of cystine adsorption on pyrite surface: From vacuum to solution conditions

    International Nuclear Information System (INIS)

    Sanchez-Arenillas, M.; Mateo-Marti, E.

    2015-01-01

    Highlights: • Successful adsorption of cystine on pyrite surface under several conditions. • Detailed XPS spectroscopic characterization of cystine adsorption on pyrite surface. • Spectroscopy evidence, oxidation and anoxic conditions adjust molecular adsorption. • Molecular chemistry on pyrite is driven depending on the surrounding conditions. • The cystine/pyrite(100) model is in good agreement with Wächtershäuser’s theory. - Abstract: We characterized the adsorption of cystine molecules on pyrite surface via X-ray photoelectron spectroscopy. Anoxic conditions were simulated under ultra-high-vacuum conditions. In contrast, to simulate oxidation conditions, the molecules were adsorbed on pyrite surface from solution. A novel comparative analysis revealed remarkable differences with respect to molecular adsorption and surface chemistry induced by environmental conditions. Molecular adsorption under anoxic conditions was observed to be more favorable, concentrating a large number of molecules on the surface and two different chemical species. In contrast, the presence of oxygen induced an autocatalytic oxidation process on the pyrite surface, which facilitated water binding on pyrite surface and partially blocked molecular adsorption. Pyrite is a highly reactive surface and contains two crucial types of surface functional groups that drive molecular chemistry on the surface depending on the surrounding conditions. Therefore, the system explored in this study holds interesting implications for supporting catalyzed prebiotic chemistry reactions

  2. Combined microcalorimetric and IR spectroscopic study on carbon dioxide adsorption in H-MCM-22

    Energy Technology Data Exchange (ETDEWEB)

    Arean, C.O., E-mail: co.arean@uib.es [Department of Chemistry, University of the Balearic Islands, 07122 Palma de Mallorca (Spain); Delgado, M.R. [Department of Chemistry, University of the Balearic Islands, 07122 Palma de Mallorca (Spain); Bulánek, R.; Frolich, K. [Department of Physical Chemistry, Faculty of Chemical Technology, University of Pardubice, 532 10 Pardubice (Czech Republic)

    2014-10-15

    Highlights: • Adsorption calorimetry and variable temperature IR spectroscopy is used to study adsorption of CO{sub 2} in the protonic zeolite H-MCM-22. • By simultaneously recording IR absorbance over a temperature range, temperature and equilibrium pressure, standard adsorption enthalpy and entropy of CO{sub 2} was determined. • The results are discussed in the broader context of carbon dioxide capture from the flue gas of fossil fuel fired power stations. - Abstract: The thermodynamics of carbon dioxide adsorption in the protonic zeolite H-MCM-22 (Si:Al = 16:1) was investigated by means of adsorption calorimetry and variable-temperature IR spectroscopy, a technique that affords determination of standard adsorption enthalpy (ΔH{sup 0}) and entropy (ΔS{sup 0}) from analysis of a series of IR spectra recorded over a temperature range while simultaneously measuring equilibrium pressure inside a closed IR cell. ΔH{sup 0} resulted to be −24.5 (±2) kJ mol{sup −1}, while for the entropy change the value of ΔS{sup 0} = −115 (±10) J mol{sup −1} K{sup −1} was obtained. The obtained ΔH{sup 0} value is compared with those reported in the literature for the adsorption of CO{sub 2} on other zeolites, and discussed in the context of carbon dioxide capture and sequestration.

  3. Removing polycyclic aromatic hydrocarbons from water using granular activated carbon: kinetic and equilibrium adsorption studies.

    Science.gov (United States)

    Eeshwarasinghe, Dinushika; Loganathan, Paripurnanda; Kalaruban, Mahatheva; Sounthararajah, Danious Pratheep; Kandasamy, Jaya; Vigneswaran, Saravanamuthu

    2018-05-01

    Polycyclic aromatic hydrocarbons (PAHs) constitute a group of highly persistent, toxic and widespread environmental micropollutants that are increasingly found in water. A study was conducted in removing five PAHs, specifically naphthalene, acenaphthylene, acenaphthene, fluorene and phenanthrene, from water by adsorption onto granular activated carbon (GAC). The pseudo-first-order (PFO) model satisfactorily described the kinetics of adsorption of the PAHs. The Weber and Morris diffusion model's fit to the data showed that there were faster and slower rates of intra-particle diffusion probably into the mesopores and micropores of the GAC, respectively. These rates were negatively related to the molar volumes of the PAHs. Batch equilibrium adsorption data fitted well to the Langmuir, Freundlich and Dubinin-Radushkevich models, of which the Freundlich model exhibited the best fit. The adsorption affinities were related to the hydrophobicity of the PAHs as determined by the log K ow values. Free energies of adsorption calculated from the Dubinin-Radushkevich model and the satisfactory kinetic data fitting to the PFO model suggested physical adsorption of the PAHs. Adsorption of naphthalene, acenaphthylene and acenaphthene in fixed-bed columns containing a mixture of GAC (0.5 g) + sand (24.5 g) was satisfactorily simulated by the Thomas model.

  4. Study on adsorption refrigeration performance of MIL-101-isobutane working pair

    International Nuclear Information System (INIS)

    Ma, Liejun; Yang, Huan; Wu, Qi; Yin, Yu; Liu, Zongjian; Cui, Qun; Wang, Haiyan

    2015-01-01

    Rising concerns about pro-environment and energy conservation bring about the escalating interests in adsorption cooling systems using renewable energy. Adsorption chillers with common refrigerants (water, ethanol, methanol, etc.) face the problem that advanced technologies and intricate design considerations are required to maintain high vacuum. This paper aims at the parameters optimization of adsorption system being operated with the novel working pair, MIL-101-isobutane, under typical conditions of ice making and air-condition. Adsorption isotherms and dynamic of isobutane on MIL-101 are discussed simultaneously. When the hot water inlet temperature, cooling water temperature and desorption time are 95 °C, 30 °C and 30 min, respectively, the cooling capacity is 45.7 kJ/kg, which is 1.7 times as much as that of activated carbon–isobutane pair. Structural stability of MIL-101 subjected to 500 times adsorption/desorption cycles has been successfully verified by XRD (X-ray diffraction). - Highlights: • Adsorption isotherms and kinetic of isobutane on MIL-101 were studied. • A single bed adsorption chiller with MIL-101-isobutane pair was built. • System performed better than that using activated carbon–isobutane pair. • Stability of MIL-101 subjected to 500 ad/desorption cycles has been verified.

  5. 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.)

  6. 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.)

  7. Arsenic Adsorption Equilibrium Concentration and Adsorption Rate of Activated Carbon Coated with Ferric-Aluminum Hydroxides

    Science.gov (United States)

    Zhang, M.; Sugita, H.; Oguma, T.; Hara, J.; Takahashi, S.

    2015-12-01

    In some areas of developing countries, ground or well water contaminated with arsenic has been reluctantly used as drinking water. It is highly desirable that effective and inexpensive arsenic removal agents should be developed and provided to reduce the potential health risk. Previous studies demonstrated that activated carbon coated with ferric-aluminum hydroxides (Fe-Al-C) has high adsorptive potential for removal of arsenic. In this study, a series of experiments using Fe-Al-C were carried to discuss adsorption equilibrium time, adsorption equilibrium concentration and adsorption rate of arsenic for Fe-Al-C. Fe-Al-C used in this study was provided by Astec Co., Ltd. Powder reagent of disodium hydrogen arsenate heptahydrate was dissolved into ion-exchanged water. The solution was then further diluted with ion-exchanged water to be 1 and 10 mg/L as arsenic concentration. The pH of the solution was adjusted to be around 7 by adding HCl and/or NaOH. The solution was used as artificial arsenic contaminated water in two types of experiments (arsenic adsorption equilibrium and arsenic adsorption rate tests). The results of the arsenic equilibrium tests were showed that a time period of about 3 days to reach apparent adsorption equilibrium for arsenic. The apparent adsorption equilibrium concentration and adsorbed amount of arsenic on Fe-Al-C adsorbent could be estimated by application of various adsorption isotherms, but the distribution coefficient of arsenic between solid and liquid varies with experimental conditions such as initial concentration of arsenic and addition concentration of adsorbent. An adsorption rate equation that takes into account the reduction in the number of effective adsorption sites on the adsorbent caused by the arsenic adsorption reaction was derived based on the data obtained from the arsenic adsorption rate tests.

  8. Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study

    Science.gov (United States)

    Zhang, Yafei; Cheng, Xinlu

    2018-04-01

    The hydrogen storage behavior of alkali and alkaline-earth metal (AM = Li, Na, K, Mg, Ca) atoms decorated C24 fullerene was investigated by using density functional theory (DFT) study. Our results indicate that the AM atoms prefer to adsorb atop the center of tetragon of C24 fullerene with the largest binding energy than other possible adsorption sites. Moreover, the hydrogen storage gravimetric density of 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations reaches up to 12.7 wt%, 10.1 wt% and 12 wt%, higher than the year 2020 target from the US department of energy (DOE). Also, the average adsorption energies of H2 molecules of the 24H2/6Li/C24, 24H2/6Na/C24 and 36H2/6Ca/C24 configurations are -0.198 eV/H2, -0.164 eV/H2 and -0.138 eV/H2, locate the desirable range under the physical adsorption at near ambient conditions. These findings will have important implications on designing new hydrogen storage materials in the future.

  9. Study of carbon dioxide adsorption on a Cu-nitroprusside polymorph

    International Nuclear Information System (INIS)

    Roque-Malherbe, R.; Lozano, C.; Polanco, R.; Marquez, F.; Lugo, F.; Hernandez-Maldonado, A.; Primera-Pedrozo, J.N.

    2011-01-01

    A careful structural characterization was carried out to unequivocally determine the structure of the synthesized material. The TGA, DRIFTS and a Pawley fitting of the XRD powder profiles indicate that the hydrated and in situ dehydrated polymorph crystallizes in the orthorhombic space group Pnma. Meanwhile, the CO 2 isosteric heat of adsorption appears to be independent of loading with an average value of 30 kJ/mol. This translates to a physisorption type interaction, where the adsorption energy corresponding to wall and lateral interactions are mutually compensated to produce, an apparently, homogeneous adsorption energy. The somewhat high adsorption energy is probably due to the confinement of the CO 2 molecules in the nitroprusside pores. Statistical Physics and the Dubinin theory for pore volume filling allowed model the CO 2 equilibrium adsorption process in Cu-nitroprusside. A DRIFTS test for the adsorbed CO 2 displayed a peak at about 2338 cm -1 that was assigned to a contribution due to physical adsorption of the molecule. Another peak found at 2362 cm -1 evidenced that this molecule interacts with the Cu 2+ , which appears to act as an electron accepting Lewis acid site. The aim of the present paper is to report a Pnma stable Cu-nitroprusside polymorph obtained by the precipitation method that can adsorb carbon dioxide. -- Graphical abstract: The adsorption space of a very well characterized Cu-nitroprusside polymorph, applying carbon dioxide as probe molecule, was studied. Display Omitted Highlights: → Accurate information about the geometry of the adsorption space was provided. → Truthful data about the interactions within the adsorption space was presented. → The structure of the tested Cu-NP polymorph was established. → Was evidenced adsorbed CO 2 molecules in the form of weakly bonded adducts. → Is proposed that adsorbed molecules could change the Cu-NP magnetic properties.

  10. NQR application to the study of hydrogen dynamics in hydrogen-bonded molecular dimers

    Energy Technology Data Exchange (ETDEWEB)

    Asaji, Tetsuo, E-mail: asaji@chs.nihon-u.ac.jp [Nihon University, Department of Chemistry, College of Humanities and Sciences (Japan)

    2016-12-15

    The temperature dependences of {sup 1}H NMR as well as {sup 35}Cl NQR spin-lattice relaxation times T{sub 1} were investigated in order to study the hydrogen transfer dynamics in carboxylic acid dimers in 3,5-dichloro- and 2,6-dichlorobenzoic acids. The asymmetry energy A/ k{sub B} and the activation energy V/ k{sub B} for the hydrogen transfer were estimated to be 240 K and 900 K, and 840 K and 2500 K, respectively, for these compounds. In spite of a large asymmetric potential the quantum nature of hydrogen transfer is recognized in the slope of the temperature dependence of T{sub 1} on the low-temperature side of the T{sub 1} minimum. The NQR T{sub 1} measurements was revealed to be a good probe for the hydrogen transfer dynamics.

  11. 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.

  12. Theoretical Studies of Hydrogen Storage Alloys.

    Energy Technology Data Exchange (ETDEWEB)

    Jonsson, Hannes

    2012-03-22

    Theoretical calculations were carried out to search for lightweight alloys that can be used to reversibly store hydrogen in mobile applications, such as automobiles. Our primary focus was on magnesium based alloys. While MgH{sub 2} is in many respects a promising hydrogen storage material, there are two serious problems which need to be solved in order to make it useful: (i) the binding energy of the hydrogen atoms in the hydride is too large, causing the release temperature to be too high, and (ii) the diffusion of hydrogen through the hydride is so slow that loading of hydrogen into the metal takes much too long. In the first year of the project, we found that the addition of ca. 15% of aluminum decreases the binding energy to the hydrogen to the target value of 0.25 eV which corresponds to release of 1 bar hydrogen gas at 100 degrees C. Also, the addition of ca. 15% of transition metal atoms, such as Ti or V, reduces the formation energy of interstitial H-atoms making the diffusion of H-atoms through the hydride more than ten orders of magnitude faster at room temperature. In the second year of the project, several calculations of alloys of magnesium with various other transition metals were carried out and systematic trends in stability, hydrogen binding energy and diffusivity established. Some calculations of ternary alloys and their hydrides were also carried out, for example of Mg{sub 6}AlTiH{sub 16}. It was found that the binding energy reduction due to the addition of aluminum and increased diffusivity due to the addition of a transition metal are both effective at the same time. This material would in principle work well for hydrogen storage but it is, unfortunately, unstable with respect to phase separation. A search was made for a ternary alloy of this type where both the alloy and the corresponding hydride are stable. Promising results were obtained by including Zn in the alloy.

  13. Multi-level computational chemistry study on hydrogen recombination catalyst of off-gas treatment system

    International Nuclear Information System (INIS)

    Hatakeyama, Nozomu; Ise, Mariko; Inaba, Kenji

    2011-01-01

    In order to reveal the deactivation mechanism of the hydrogen recombination catalyst of off-gas treatment system, we investigate by using multi-level computational chemistry simulation methods. The recombiner apparatus is modeled by the numerical mesh system in the axial coordinates, and unsteady, advection and reaction rate equations are solved by using a finite difference method. The chemical reactions are formulated to represent adsorption-desorption of hydrogen and oxygen on Pt catalyst, and time developments of the coverage factors of Pt are solved numerically. The computational simulations successfully reproduce the very similar behaviors observed by experiments, such as increasing of the inversion rates of H 2 to H 2 O, the temperatures distributions along the flow direction, dependencies of experimental condition, and so on. Thus Pt poisoning is considered to cause the deactivation of the hydrogen recombination catalyst. To clarify the poisoning mechanism, the molecular level simulation is applied to the system of Pt on boehmite attacked by a cyclic siloxane which has been detected by experiments and considered as one of poisoning spices. The simulation shows ring-opening reaction of the cyclic siloxane on Pt, then attachment of two ends of the chain-like siloxane to Pt and boehmite, respectively, and that finally the recombination reaction is prevented. This may be the first study to find out the detailed dynamical mechanism of hydrogen recombination catalyst poisoning with cyclic siloxane. (author)

  14. Contribution to the study of catalytic hydrogen-deuterium exchange between hydrogen and hydrocarbons

    International Nuclear Information System (INIS)

    Ravoire, J.

    1958-01-01

    The hydrogen-deuterium exchange between molecular hydrogen and hydrocarbons over a platinum and charcoal catalyst was studied in a static system. The change in isotopic composition of molecular hydrogen was followed by a thermal conductivity method. Cyclo-pentane and cyclohexane were chosen because of their stability. A reversible inactivation of the catalyst was observed with both hydrocarbons. The reasons for this inactivation are unknown but it was shown that reactivation led to satisfactory reproducibility. A kinetic study was done with cyclohexane in the range 30 to 160 deg. C, and 40 to 360 mm for the pressure of hydrogen, and 10 to 70 mm for the pressure of cyclohexane. The order of the reaction with respect to cyclohexane pressure is always close to zero; the order with respect to that of hydrogen is 0.5 above 100 deg. C. It decreases with increasing temperature and becomes negative (-0.5 at 30 deg. C), characterizing an inhibition by hydrogen. At the same time, the apparent activation energy goes from 6 to 13 kcal/mole. (author) [fr

  15. Dyeing and Adsorption Studies of Madder (Rubia tinctorum on Wool Fibers

    Directory of Open Access Journals (Sweden)

    Mahmoud FEIZ

    2015-03-01

    Full Text Available In this study, the dyeing behavior of wool fabrics with madder has been studied. Three well-known types of adsorption isotherms i.e. the Nernst, Freundlich and Langmuir isotherms were used to fit the data. It was found that the adsorption isotherm of madder on wool fibers follows Freundlich type of adsorption. The exponent α in Freundlich isotherm equation (Cf = k.Csα was obtained 0.61 corresponding to 0.5 for the direct dyes on cellulosic fibers. The effect of salt and pH on dyeing of wool samples was investigated by the use of color characteristics measurements. The results showed that addition of salt and acid (pH 4.5 to the dyebath resulted in an increase of adsorption. DOI: http://dx.doi.org/10.5755/j01.ms.21.1.5150

  16. Model study of acid rain effect on adsorption of trace elements on soils using a multitracer

    International Nuclear Information System (INIS)

    Wang, H.F.; Ambe, S.; Takematsu, N.; Ambe, F.

    1998-01-01

    Using a radioactive multitracer and model acid rain (HCl or H 2 SO 4 solution), batch experiments were performed to examine the pH effect on the adsorption-desorption equilibrium of 16 elements on soils as a model study of an acid rain effect. Kaolin, black soil (original and with organic matter almost removed) and Kureha soil (original and with organic matter almost removed) were used as adsorbents. Characteristic dependence on the pH value of the suspension was observed for the adsorption of the elements on kaolin and the soils. The results of this model study indicate that acid rain decreases the retention of cations, while it increases or does not change the adsorption of anions on soils. Organic matter in soils has a positive effect on the extent of adsorption of most elements investigated. (author)

  17. Adsorption study of cadmium (II) and lead (II) on radish peels

    International Nuclear Information System (INIS)

    Anwar, J.; Shafique, U.; Salman, M.; Zaman, W.; Memoona, M.

    2009-01-01

    The removal efficiency of heavy metals like Cd(II) and Pb(II) from aqueous solutions by adsorption on Raphanus sativus (Radish peels) has been studied. The effects of time, pH, concentration of adsorbent and agitation speed on adsorption have been evaluated. It is found that radish peels powder has high removal efficiency for both the metals. Batch adsorption study has shown that Cd(II) and Pb(II) has been removed up to 88% and 86% respectively. Adsorption equilibriums for both metals have been described by the Langmuir isotherm. The maximum amount of heavy metals (Q ) adsorbed at max equilibrium were 7.5 and 1.23 mg/g for Cd(II) and Pb(II) respectively as evaluated by Langmuir isotherm. It is concluded that waste materials like radish peels can be used for removal of heavy metals from aqueous streams. (author)

  18. The influence of oxygen and hydrogen adsorption on the magneticstructure of the ultrathin iron film on the Ir(001) surface

    Czech Academy of Sciences Publication Activity Database

    Máca, František; Kudrnovský, Josef; Drchal, Václav; Redinger, J.

    2013-01-01

    Roč. 88, č. 4 (2013), "045423-1"-"045423-7" ISSN 1098-0121 R&D Projects: GA AV ČR IAA100100912; GA ČR GA202/09/0775 Institutional support: RVO:68378271 Keywords : surface magnetism * magnetic overlayer * gas adsorption * magnetic phase stability * density functional calculation * STM Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013

  19. Novel in situ radiotracer methods for the direct and indirect study of chromate adsorption on alumina

    International Nuclear Information System (INIS)

    Gancs, L.; Nemeth, Z.; Horanyi, G.

    2002-01-01

    Radiotracer methods, particularly the radiotracer thin foil method, provide unique possibility of in situ monitoring of chromate adsorption on powdered adsorbents. Two different versions of the thin foil method can be distinguished. In the direct method, the species to be studied is labelled and the radiation measured gives direct information on the adsorption of this species. In the indirect method, a different labelled indicator species is added to the system and the adsorption of this species is followed and the adsorption of the species to be studied is determined based on analysis of the competitive adsorption processes. Both methods were used in the present study. In the in situ methods, the radiation measured consists of two main parts, one coming from the solution background, the other originating from the adsorption layer. In the case of the thin foil method using isotopes emitting soft β - radiation or low energy X-ray the solution background is governed and minimised by self-absorption of the radiation. In the direct study we applied an experimental methodology based on the energy selective measurement of the characteristic K α,β X-radiation emitted by the 51 Cr-labelled chromate species, whereas 35 S-labelled sulphate ions were used as the indicator species in the indirect study. (P.A.)

  20. Hydrogen distribution studies relevant to CANDU containments

    International Nuclear Information System (INIS)

    Krause, M.; Whitehouse, D.R.; Chan, C.K.; Jones, S.C.A.

    1995-01-01

    Following a loss of coolant accident with coincident loss of emergency core cooling, hydrogen may be produced in a CANDU reactor from the in-core Zircaloy-steam reaction, and released into containment. To meet the requirements for predicting containment hydrogen distribution, and to support measures for mitigation, a computer code GOTHIC is used. Simulations of gas mixing were performed using simple well defined experiments in a small-scale compartment, helium being substituted for hydrogen. At the time of the conference, results indicated that GOTHIC could quantitatively predict the stratified gas distribution resulting from buoyant gas injection near the bottom of an unobstructed compartment. When gas was injected near the top, GOTHIC underpredicted maximum gas concentration at the top, and overpredicted mixing. These errors arise from the finite-volume approximation. 2 refs., 11 figs

  1. Study of hydrogen implanted in aluminium

    International Nuclear Information System (INIS)

    Bugeat, J.P.; Chami, A.C.; Danielou, R.; Ligeon, E.

    1976-01-01

    An aluminium sample was implanted with deuterium and hydrogen at 5keV and 10keV respectively. The 1 H( 11 B,α) 8 Be* and D( 3 He,p) 4 He reactions were used for the analysis of H and D respectively. The implanted deuterium was shown to be as a whole in a tetrahedral site as far as the implantation temperature is lower than 175K, beyond that temperature the deuterium is randomly located. When the implantation temperature increases from 33K up to 275K the tetrahedral siting remains during annealing. The migration temperatures of hydrogen (or temperature of transition from the tetrahedral siting to a random distribution) experimentally observed during annealing (300K) and for increased implantation temperatures, show that the tetrahedral site is associated with a monovacancy migrating at 300K, the diffusion temperature of hydrogen being lower than 180K [fr

  2. Study of the adsorption characteristics and pore structure of activated carbons

    Energy Technology Data Exchange (ETDEWEB)

    Kutics, K; Kotsis, L; Argyelan, J; Szolcsanyi, P

    1985-05-01

    Charcoal prepared by heating walnut shells at 500/sup 0/C in a nitrogen atmosphere was activated by CO/sub 2/ at various temperatures. The adsorption equilibrium and mass transfer characteristics of the activated carbon were studied. The structural properties were determined by means of additional measurements. A pore model is proposed to explain the variation of the pore structure with the activation process. The micropore sizes predicted by the model agree with the adsorption data.

  3. Adsorption studies on bleaching of palm-kernel oil with activated ...

    African Journals Online (AJOL)

    Adsorption studies were performed on bleaching of palm-kernel oil (PKO) with different weight ratios of activated bentonite clay/PKO, ranging from 0.25% to 3% and at different temperatures of 70ºC, 80ºC, 90ºC and 100ºC. The equilibrium data generated were subsequently fitted with Langmuir and Freundlich adsorption ...

  4. Square-wave adsorptive stripping voltammetric determination of nanomolar levels of bezafibrate using a glassy carbon electrode modified with multi-walled carbon nanotubes within a dihexadecyl hydrogen phosphate film.

    Science.gov (United States)

    Ardila, Jorge Armando; Oliveira, Geiser Gabriel; Medeiros, Roberta Antigo; Fatibello-Filho, Orlando

    2014-04-07

    A highly sensitive method for bezafibrate determination using a glassy carbon electrode (GCE) modified with multi-walled carbon nanotubes within a dihexadecyl hydrogen phosphate film based on square-wave adsorptive stripping voltammetry (SWAdSV) is proposed. The electrochemical behaviour of bezafibrate has been studied by cyclic voltammetry, showing an irreversible anodic peak at a potential of 1.09 V in 0.1 mol L(-1) phosphate buffer solution (pH 2.0). A study of the scan rate showed that the oxidation of bezafibrate is an adsorptive-controlled process, involving the transfer of two electrons and two protons per molecule. The analytical curve was linear over a bezafibrate concentration range from 50 to 910 nmol L(-1), with a detection limit of 16 nmol L(-1). This analytical method was successfully applied for benzafibrate determination in pharmaceutical formulations, with results showing good agreement with those obtained using a comparative spectrophotometric method, and has the potential for field application.

  5. A Study on Methodology of Assessment for Hydrogen Explosion in Hydrogen Production Facility

    International Nuclear Information System (INIS)

    Jung, Gun Hyo

    2007-02-01

    Due to the exhaustion of fossil fuel as energy sources and international situation insecurity for political factor, unstability of world energy market is rising, consequently, a substitute energy development have been required. Among substitute energy to be discussed, producing hydrogen from water by nuclear energy which does not release carbon is a very promising technology. Very high temperature gas cooled reactor is expected to be utilized since the procedure of producing hydrogen requires high temperature over 1000 .deg. C. Hydrogen production facility using very high temperature gas cooled reactor lies in situation of high temperature and corrosion which makes hydrogen release easily. In case of hydrogen release, there lies a danger of explosion. Moreover explosion not only has a bad influence upon facility itself but very high temperature gas cooled reactor which also result in unsafe situation that might cause serious damage. However, from point of thermal-hydraulics view, long distance makes low efficiency result. In this study, therefore, outlines of hydrogen production using nuclear energy is researched. Several methods for analyzing the effects of hydrogen explosion upon high temperature gas cooled reactor are reviewed. Reliability physics model which is appropriate for assessment is used. Using this model, leakage probability, rupture probability and structure failure probability of very high temperature gas cooled reactor is evaluated classified by detonation volume and distance. Also based on standard safety criteria which is a value of 1x10 -6 , the safety distance between very high temperature and hydrogen production facility is calculated. In the future, assessment for characteristic of very high temperature gas cooled reactor, capacity to resist pressure from outside hydrogen explosion and overpressure for large amount of detonation volume in detail is expected to identify more precise distance using reliability physics model in this paper. This

  6. Adsorption of surfactants on sand surface in enhanced oil recovery: Isotherms, kinetics and thermodynamic studies

    Energy Technology Data Exchange (ETDEWEB)

    Bera, Achinta; Kumar, T.; Ojha, Keka; Mandal, Ajay, E-mail: mandal_ajay@hotmail.com

    2013-11-01

    Adsorption of surfactants onto reservoir rock surface may result in the loss and reduction of their concentrations in surfactant flooding, which may render them less efficient or ineffective in practical applications of enhanced oil recovery (EOR) techniques. Surfactant flooding for EOR received attraction due to its ability to increase the displacement efficiency by lowering the interfacial tension between oil and water and mobilizing the residual oil. This article highlights the adsorption of surfactants onto sand surface with variation of different influencing factors. It has been experimentally found that adsorption of cationic surfactant on sand surface is more and less for anionic surfactant, while non-ionic surfactant shows intermediate behaviour. X-ray diffraction (XRD) study of clean sand particles has been made to determine the main component present in the sand particles. The interaction between sand particles and surfactant has been studied by Fourier Transform Infrared (FTIR) Spectroscopy of the sand particles before and after aging with surfactant. Salinity plays an important role in adsorption of anionic surfactant. Batch experiments were also performed to understand the effects of pH and adsorbent dose on the sorption efficiency. The sand particles exhibited high adsorption efficiency at low pH for anionic and nonionic surfactants. But opposite trend was found for cationic surfactant. Adsorption data were analyzed by fitting with Langmuir, Freundlich, Redlich-Peterson, and Sips isotherm models. Results show that the Langmuir isotherm and pseudo-second order kinetics models suit the equilibrium and kinetics of adsorption on sand surface. Thermodynamics feasibility of the adsorption process was also studied to verify the spontaneity of the process.

  7. Adsorption of polar organic molecules on sediments: Case-study on Callovian-Oxfordian claystone.

    Science.gov (United States)

    Rasamimanana, S; Lefèvre, G; Dagnelie, R V H

    2017-08-01

    The release and transport of anthropogenic organic matter through the geosphere is often an environmental criterion of safety. Sedimentary rocks are widely studied in this context as geological barriers for waste management. It is the case of Callovian-Oxfordian claystone (COx), for which several studies report adsorption of anthropogenic organic molecules. In this study, we evaluated and reviewed adsorption data of polar organic molecules on COx claystone. Experiments were performed on raw claystone, decarbonated and clay fractions. Adsorption isotherms were measured with adsorbates of various polarities: adipate, benzoate, ortho-phthalate, succinate, gluconate, oxalate, EDTA, citrate. A significant adsorption was observed for multidentate polycarboxylic acids as evidenced with phthalate, succinate, oxalate, gluconate, EDTA and citrate (R d  = 1.53, 3.52, 8.4, 8.8, 12.4, 54.7 L kg -1 respectively). Multiple linear regression were performed as a statistical analysis to determine the predictors from these adsorption data. A linear correlation between adsorption data (R d ) and dipole moment (μ) of adsorbates was evidenced (R 2  = 0.91). Molecules with a high dipole moment, μ(D) > 2.5, displayed a significant adsorption, R d ≫1 L kg -1 . A qualitative correlation can be easily estimated using the water/octanol partition coefficient, P ow , of adsorbates (R 2  = 0.77). In this case, two opposite trends were distinguished for polar and apolar molecules. The use of organic carbon content in sediments is relevant for predicting adsorption of apolar compounds, log (P ow )>+1. The oxides/clays contents may be relevant regarding polar molecules, log ( apparent P ow )<-1. The proposed scheme offers a general methodology for investigation of geo-barriers towards heterogeneous organic plumes. Copyright © 2017 Elsevier Ltd. All rights reserved.

  8. Preliminary Study on Benzoic Acid Adsorption from Crude Active Coals and Bentonite

    Directory of Open Access Journals (Sweden)

    Abbes Boucheta

    2016-04-01

    Full Text Available We studied the adsorption of pollutant benzoic acid by the modified bentonite of Maghnia (west of Algeria, and coal (Coal from the mines, southwest of Algeria, Bechar area under three forms, crude and activated. Kinetic data show that the balance of bentonite (as amended adsorbs organic acids better than activated and raw coal. Indeed, the intercalation of bentonite with benzoic acid causes an improvement in the texture of porous material, which allows its use in the adsorption of organic compounds. The adsorption isotherms (Langmuir and Freundlich indicate that the adsorption of benzoic acid by the coal and bentonite yielded results favorably. The results obtained showed the practical value of using the activated coal and bentonite (as amended in the field of remediation of water contaminated with organic pollutants

  9. Synthesis and Adsorption Study of BSA Surface Imprinted Polymer on CdS Quantum Dots

    Science.gov (United States)

    Tang, Ping-ping; Cai, Ji-bao; Su, Qing-de

    2010-04-01

    A new bovine serum albumin (BSA) surface imprinting method was developed by the incorporation of quantum dots (QDs) into molecularly imprinted polymers (MIP), which can offer shape selectivity. Preparation and adsorption conditions were optimized. Physical appearance of the QDs and QDs-MIP particles was illustrated by scanning electron microscope images. Photoluminescence emission of CdS was quenched when rebinding of the template. The quenching of photoluminescence emissions is presumably due to the fluorescence resonance energy transfer between quantum dots and BSA template molecules. The adsorption is compiled with Langmuir isotherm, and chemical adsorption is the rate-controlling step. The maximum adsorption capacity could reach 226.0 mg/g, which is 142.4 mg/g larger than that of undoped BSA MIP. This study demonstrates the validity of QDs coupled with MIP technology for analyzing BSA.

  10. Polymer Adsorption on Graphite and CVD Graphene Surfaces Studied by Surface-Specific Vibrational Spectroscopy.

    Science.gov (United States)

    Su, Yudan; Han, Hui-Ling; Cai, Qun; Wu, Qiong; Xie, Mingxiu; Chen, Daoyong; Geng, Baisong; Zhang, Yuanbo; Wang, Feng; Shen, Y R; Tian, Chuanshan

    2015-10-14

    Sum-frequency vibrational spectroscopy was employed to probe polymer contaminants on chemical vapor deposition (CVD) graphene and to study alkane and polyethylene (PE) adsorption on graphite. In comparing the spectra from the two surfaces, it was found that the contaminants on CVD graphene must be long-chain alkane or PE-like molecules. PE adsorption from solution on the honeycomb surface results in a self-assembled ordered monolayer with the C-C skeleton plane perpendicular to the surface and an adsorption free energy of ∼42 kJ/mol for PE(H(CH2CH2)nH) with n ≈ 60. Such large adsorption energy is responsible for the easy contamination of CVD graphene by impurity in the polymer during standard transfer processes. Contamination can be minimized with the use of purified polymers free of PE-like impurities.

  11. Study of high-pressure adsorption from supercritical fluids by the potential theory

    DEFF Research Database (Denmark)

    Monsalvo, Matias Alfonso; Shapiro, Alexander

    2009-01-01

    The multicomponent potential theory of adsorption (MPTA), which has been previously used to study low-pressure adsorption of subcritical fluids, is extended to adsorption equilibria from supercritical fluids up to high pressures. The MPTA describes an adsorbed phase as an inhomogeneous fluid...... the adsorbed and the gas phases. We have also evaluated the performance of the classical Soave-Redlich-Kwong (SRK) EoS. The fluid-solid interactions are described by simple Dubinin-Radushkevich-Astakhov (DRA) potentials. In addition, we test the performance of the 10-4-3 Steele potential. It is shown...... that application of sPC-SAFT slightly improves the performance of the MPTA and that in spite of its simplicity, the DRA model can be considered as an accurate potential, especially, for mixture adsorption. We show that, for the sets of experimental data considered in this work, the MPTA is capable of predicting...

  12. Theoretical study of adsorption of organic phosphines on transition metal surfaces

    Science.gov (United States)

    Lou, Shujie; Jiang, Hong

    2018-04-01

    The adsorption properties of organic phosphines on transition metal (TM) surfaces (Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) have been studied to explore the possibility of building novel heterogeneous chiral catalytic systems based on organic phosphines. Preferred adsorption sites, adsorption energies and surface electronic structures of a selected set of typical organic phosphines adsorbed on TM surfaces are calculated with density-functional theory to obtain a systematic understanding on the nature of adsorption interactions. All organic phosphines considered are found to chemically adsorb on these TM surfaces with the atop site as the most preferred one, and the TM-P bond is formed via the lone-pair electrons of the P atom and the directly contacted TM atom. These findings imply that it is indeed possible to build heterogeneous chiral catalytic systems based on organic phosphines adsorbed on TM surfaces, which, however, requires a careful design of molecular structure of organic phosphines.

  13. Adsorption of Malachite Green Dye by Acid Activated Carbon - Kinetic, Thermodynamic and Equilibrium Studies

    Directory of Open Access Journals (Sweden)

    P. K. Baskaran

    2011-01-01

    Full Text Available The ability of zea mays dust carbon to remove malachite green from aqueous solutions has been studied for different adsorbate concentrations by varying the amount of adsorbent, temperature, pH and shaking time. Thermodynamic parameters such as ΔH°,ΔS° and ΔG°, were calculated from the slope and intercept of the linear plots. Analysis of adsorption results obtained at 303, 313, 323 and 333 K showed that the adsorption pattern on zea mays dust carbon seems to follow the Langmuir and Freundlich. The numerical values of sorption free energy indicate physical adsorption. The kinetic data indicated an intra-particle diffusion process with sorption being first order. The concentration of malachite green oxalate was measured before and after adsorption by using UV-visible spectrophotometer.

  14. A DFT study of adsorption of glycine onto the surface of BC_2N nanotube

    International Nuclear Information System (INIS)

    Soltani, Alireza; Azmoodeh, Zivar; Javan, Masoud Bezi; Lemeski, E. Tazikeh; Karami, Leila

    2016-01-01

    Highlights: • Glycine adsorption over the pristine BC_2N nanotubes is investigated by DFT calculations. • Adsorption of glycine in its zwitterionic form is stronger in comparison with the radical form. • Adsorption of glycine from its amine head on adsorbent leads to a significant decrease in the electronic properties. - Abstract: A theoretical study of structure and the energy interaction of amino acid glycine (NH_2CH_2COOH) with BC_2N nanotube is crucial for apperception behavior occurring at the nanobiointerface. Herein, we studied the adsorption of glycine in their radical and zwitterionic forms upon the surface of BC_2N nanotube using M06 functional and 6-311G** standard basis set. We also considered the different orientations of the glycine amino acid on the surface of adsorbent. Further, we found out that the stability of glycine from its carbonyl group is higher than hydroxyl and amine groups. Our results also indicated that the electronic structure of BC_2N nanotube on the adsorption of glycine from its amine group is more altered than the other groups. Our study exhibits that opto-electronic property of adsorbent is changed after the glycine adsorption.

  15. Studies on adsorption, reaction mechanisms and kinetics for photocatalytic degradation of CHD, a pharmaceutical waste.

    Science.gov (United States)

    Sarkar, Santanu; Bhattacharjee, Chiranjib; Curcio, Stefano

    2015-11-01

    The photocatalytic degradation of chlorhexidine digluconate (CHD), a disinfectant and topical antiseptic and adsorption of CHD catalyst surface in dark condition has been studied. Moreover, the value of kinetic parameters has been measured and the effect of adsorption on photocatalysis has been investigated here. Substantial removal was observed during the photocatalysis process, whereas 40% removal was possible through the adsorption route on TiO2 surface. The parametric variation has shown that alkaline pH, ambient temperature, low initial substrate concentration, high TiO2 loading were favourable, though at a certain concentration of TiO2 loading, photocatalytic degradation efficiency was found to be maximum. The adsorption study has shown good confirmation with Langmuir isotherm and during the reaction at initial stage, it followed pseudo-first-order reaction, after that Langmuir Hinshelwood model was found to be appropriate in describing the system. The present study also confirmed that there is a significant effect of adsorption on photocatalytic degradation. The possible mechanism for adsorption and photocatalysis has been shown here and process controlling step has been identified. The influences of pH and temperature have been explained with the help of surface charge distribution of reacting particles and thermodynamic point of view respectively. Copyright © 2015 Elsevier Inc. All rights reserved.

  16. Effects of Crystallinity, Composition, and Texture on Hydrogen Solubility and Adsorption in Lunar Surface Materials and their Relevance to Remote Sensing

    Science.gov (United States)

    Dyar, M. D.; Hibbitts, C.; Orlando, T. M.; Poston, M.; Grieves, G. A.

    2011-12-01

    Abundant spacecraft data now demonstrate the presence of features associated with H on the lunar surface. The origin of that lunar H, whether as OH or H2O, is some combination of endogenic (juvenile) sources in the interiors of planetary materials and those resulting from exogenic deposition such as from the solar wind or comets. The ability of mineral (rock) and glass surfaces to internally host and surficially adsorb H is a function of several interrelated variables -- composition, crystallinity, and texture -- all of which will have an effect on observed band depth in remote sensing measurements. Studies of terrestrial materials show that the ability of nominally-anhydrous minerals to host H is related to composition in ways that reflect partition coefficients for H between melt and mineral, variations in bond strengths, and defect densities. This is important because the ability of a mineral to adsorb water on its exterior surface (chemisorption) should be related to some of the same factors that govern 'solubility' of H in the interiors of different mineral groups and compositions. IR signatures of internal OH/H2O can easily be confused with those of adsorbed OH/H2O. No correlation between H solubility and surface adsorptivity is observed in pristine glasses, which generally have passivated bonds on the surface and are hydrophobic. However, on the Moon, glass 'matures' rapidly via micrometeorite bombardment, potentially exposing dangling bonds on the surface that provide sites for H to adsorb. Unlike glasses, crystalline materials provide both defect lattice sites and dangling bonds on freshly-fractured surfaces that may enhance H adsorption. For example, bonding on mineral surfaces ranges from hydrogen bonding at non-lattice oxygen atoms (electronegative sites) to chemisorption at electropositive surface sites, such as structural defects or unsatisfied cations. Moreover, glasses and different mineral species also have different optical absorption coefficients

  17. Model studies of secondary hydrogenation in Fischer-Tropsch synthesis studied by cobalt catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Aaserud, Christian

    2003-07-01

    of propene hydrogenation (g/g{sub Co(surface)}, h) increased with increasing surface area of the alumina support. Promoting the cobalt catalyst with rhenium increased the cobalt dispersion, but it did not affect the rate of propene hydrogenation. CO hydrogenation on the same alumina supported catalysts at FT conditions (210 {sup o}C, 20 bar and H{sub 2}/CO = 2.1) has shown that the C{sub 5+} selectivity increased with decreasing surface area of the alumina support. Decreased importance of hydrogenation of olefins will result in increased selectivity of C{sub 5+} due to increased probability for readsorption and further chain growth of olefins. Decreased propene hydrogenation on catalysts with low surface area fits very well with increased C{sub 5+} selectivity in FT synthesis for these catalysts. The effect of water on the activity for propene hydrogenation on the same catalysts as used for the propene hydrogenation study has also been studied in a fixed bed microreactor at 120 {sup o}C, 1.8 bar, H{sub 2}/C{sub 3}H{sub 6} = 6 and H{sub 2}O/H{sub 2} = 0.8. Cobalt FT catalysts on various alumina supports, on silica support, on titania support and also unsupported cobalt catalysts were all decreasing their activity for propene hydrogenation sharply when water was added to the feed. Inhibition of propene hydrogenation during water addition was reversible for all catalysts. Reversibility of the propene hydrogenation activity indicates that no deactivation of the catalyst occurred during water addition. It is suggested that the decreased activity of propene hydrogenation during water addition is due to competitive adsorption of water on the cobalt surface. Decreased importance of secondary hydrogenation of olefins will result in an improved selectivity of C{sub 5} and higher hydrocarbons. By adding water during FT synthesis it has been observed that the C{sub 5+} selectivity increased. Improved C{sub 5+} selectivity is therefore in line with the observed inhibition of

  18. Functionalized mesoporous materials for adsorption and release of different drug molecules: A comparative study

    International Nuclear Information System (INIS)

    Wang Gang; Otuonye, Amy N.; Blair, Elizabeth A.; Denton, Kelley; Tao Zhimin; Asefa, Tewodros

    2009-01-01

    The adsorption capacity and release properties of mesoporous materials for drug molecules can be improved by functionalizing their surfaces with judiciously chosen organic groups. Functionalized ordered mesoporous materials containing various types of organic groups via a co-condensation synthetic method from 15% organosilane and by post-grafting organosilanes onto a pre-made mesoporous silica were synthesized. Comparative studies of their adsorption and release properties for various model drug molecules were then conducted. Functional groups including 3-aminopropyl, 3-mercaptopropyl, vinyl, and secondary amine groups were used to functionalize the mesoporous materials while rhodamine 6G and ibuprofen were utilized to investigate the materials' relative adsorption and release properties. The self-assembly of the mesoporous materials was carried out in the presence of cetyltrimethylammonium bromide (CTAB) surfactant, which produced MCM-41 type materials with pore diameters of ∼2.7-3.3 nm and moderate to high surface areas up to ∼1000 m 2 /g. The different functional groups introduced into the materials dictated their adsorption capacity and release properties. While mercaptopropyl and vinyl functionalized samples showed high adsorption capacity for rhodamine 6G, amine functionalized samples exhibited higher adsorption capacity for ibuprofen. While the diffusional release of ibuprofen was fitted on the Fickian diffusion model, the release of rhodamine 6G followed Super Case-II transport model. - Graphical abstract: The adsorption capacity and release properties of mesoporous materials for various drug molecules are tuned by functionalizing the surfaces of the materials with judiciously chosen organic groups. This work reports comparative studies of the adsorption and release properties of functionalized ordered mesoporous materials containing different hydrophobic and hydrophilic groups that are synthesized via a co-condensation and post-grafting methods for

  19. Kinetic studies of uranyl ion adsorption on acrylonitrile (AN)/polyethylene glycol (PEG) interpenetrating networks (IPN)

    International Nuclear Information System (INIS)

    Aycik, G.A.; Gurellier, R.

    2004-01-01

    Full text: The kinetics of the adsorption of uranyl ions on amidoximated acrylonitrile (AN)/ polyethylene glycol (PEG) interpenetrating network (IPNs) from aqueous solutions was studied as a function of time and temperature. The IPNs were prepared by irradiation initiated gamma polymerisation using Co-60 gamma source. Adsorption capacities were performed for definite uranyl ion concentrations of 1x10 -2 M and at four different temperatures as 290K, 298K, 308K and 318K by gamma spectrometer. Adsorption time was increased from zero to 48 hours. The results indicate that adsorption capacity increases linearly with increasing temperature. Temperature and agitation hardly influence equilibrium and kinetics and decreasing of temperature results in a slightly greater time to reach equilibrium. The adsorption of uranyl ions has been studied in a multi step mechanism processes thus comparing chemical sorption and diffusion sorption processes. The experimental data was analysed using various kinetic models to determine the best-fit equation for the adsorption mechanisms. However, it was shown that all models, in general according to the reaction time and uranyl ion concentration in the solution, could describe the adsorption of uranyl ion onto amidoximated IPN, the adsorption kinetics was best described by zeroth order and intraparticle diffusion model whereas that of in increasing time by pseudo first and pseudo second order response respectively. External-intraparticle diffusion and zeroth order process in the IPN structure is proposed as a mass transfer mechanism and the results indicate a diffusion-controlled process. The Mean Activation Energy Of Uranyl Ions Adsorption Was Found As 4,1 Kj/Mole By Using Arrhenius Equation. The Rate Constant, The Equilibrium Adsorption Capacity And The Initial Adsorption Rate Were Calculated For All Models At Each Temperature. Kinetic Parameters Of All Models And The Normalized Standard Deviations Between The Measured And Predicted

  20. Adsorption of petroleum resins and asphaltenes onto reservoir rock sands studied by near infrared (NIR) spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Syunyaev, R.Z.; Balabin, R.M. [Russian State Univ. of Oil and Gas, Moscow (Russian Federation). Dept. of Physics; Akhatov, I.S. [North Dakota State Univ., Fargo, ND (United States). Dept. of Mechanical Engineering and Center for Nanoscale Science and Engineering

    2008-07-01

    The presence of asphaltene and resin in crude oil is known to cause well bore plugging and pipeline deposition; stabilization of water/oil emulsions; sedimentation and plugging during crude oil storage; adsorption on refining equipment and coke formation. Kinetic and thermodynamic parameters of adsorption are also known to influence wettability and the capillary number. In this study, adsorption parameters of petroleum resins and asphaltenes were evaluated by Near Infrared (NIR) spectroscopy. Fractioned quartz, dolomite, mica and kaolinite sands were used as adsorbent. The particle size distribution was evaluated using an optical microscope. Porosity and permeability of each fraction were designed and benzene was used as the solvent. Various approaches for calibrating NIR spectra-macromolecules concentration were discussed. In this study, the partial least squares (PLS) regression method was used and the Langmuir model was chosen for experimental data fitting. Kinetic and isothermic data was used to evaluate the maximal adsorbed mass density, the equilibrium constant of adsorption, and the rate constants of adsorption and desorption. The rate constants of resins adsorption and desorption depended on the concentration. A numerical algorithm was developed to estimate the diffusion coefficient and relaxation time from the experimental data.

  1. Study on adsorption behavior of radioiodine gas using incense stick aerosol

    International Nuclear Information System (INIS)

    Murata, Mikio; Noguchi, Hiroshi; Kato, Shohei; Kokubu, Morinobu

    1987-01-01

    Adsorption of radioactive elemental iodine gas ( 131 I 2 ) on incense stick aerosol particles has been studied to provide basic data for a realistic and precise assessment of dose to the public due to radioiodine released from nuclear facilities. A mixture of iodine gas and aerosol was passed once through a glass vessel to cause the adsorption reaction. The adsorption was studied at different reaction times, initial I 2 gas concentrations and particle number concentrations. The results showed that the adsorption reached an equilibrium in about 2 min at the initial I 2 gas concentration of 10 -10 g/cm 3 . The proportion of iodine adsorbed by the aerosol particles was almost constant, about 25 % at the initial I 2 gas concentrations below 10 -11 g/cm 3 and at the reaction time of 1 min, and decreased with increase of the initial concentration over 10 -11 g/cm 3 . The adsorption isotherm of the aerosol for the gas was obtained from the experimental data. The semi-empirical equations to explain the adsorption reaction were also obtained based on the experimental data and the FUCHS's equation relating to vaporization of a droplet. The sticking probability in the equations was estimated to be 7.6 x 10 -3 . The calculated results using the equations were in good agreement with the experimental ones. (author)

  2. A comprehensive adsorption study and modeling of antibiotics as a pharmaceutical waste by graphene oxide nanosheets.

    Science.gov (United States)

    Rostamian, Rahele; Behnejad, Hassan

    2018-01-01

    The adsorption behavior of tetracycline (TCN), doxycycline (DCN) as the most common antibiotics in veterinary and ciprofloxacin (CPN) onto graphene oxide nanosheets (GOS) in aqueous solution was evaluated. The four factors influencing the adsorption of antibiotics (initial concentration, pH, temperature and contact time) were studied. The results showed that initial pH ∼ 6 to 7 and contact time ∼ 100 - 200min are optimum for each drug. The monolayer adsorption capacity was reduced with the increasing temperature from 25°C to 45°C. Non-linear regressions were carried out in order to define the best fit model for every system. To do this, eight error functions were applied to predict the optimum model. Among various models, Hill and Toth isotherm models represented the equilibrium adsorption data of antibiotics while the kinetic data were well fitted by pseudo second-order (PSO) kinetic model (DCN and TCN) and Elovich (CPN) models. The maximum adsorption capacity (q max ) is found to be in the following order: CPN > DCN > TCN, obtained from sips equation at the same temperature. The GOS shows highest adsorption capacity towards CPN up to 173.4mgg -1 . The study showed that GOS can be removed more efficiently from water solution. Copyright © 2017 Elsevier Inc. All rights reserved.

  3. Adsorption of antibiotics on microplastics.

    Science.gov (United States)

    Li, Jia; Zhang, Kaina; Zhang, Hua

    2018-06-01

    Microplastics and antibiotics are two classes of emerging contaminants with proposed negative impacts to aqueous ecosystems. Adsorption of antibiotics on microplastics may result in their long-range transport and may cause compound combination effects. In this study, we investigated the adsorption of 5 antibiotics [sulfadiazine (SDZ), amoxicillin (AMX), tetracycline (TC), ciprofloxacin (CIP), and trimethoprim (TMP)] on 5 types of microplastics [polyethylene (PE), polystyrene (PS), polypropylene (PP), polyamide (PA), and polyvinyl chloride (PVC)] in the freshwater and seawater systems. Scanning Electron Microscope (SEM) and X-ray diffractometer (XRD) analysis revealed that microplastics have different surface characterizes and various degrees of crystalline. Adsorption isotherms demonstrated that PA had the strongest adsorption capacity for antibiotics with distribution coefficient (K d ) values ranged from 7.36 ± 0.257 to 756 ± 48.0 L kg -1 in the freshwater system, which can be attributed to its porous structure and hydrogen bonding. Relatively low adsorption capacity was observed on other four microplastics. The adsorption amounts of 5 antibiotics on PS, PE, PP, and PVC decreased in the order of CIP > AMX > TMP > SDZ > TC with K f correlated positively with octanol-water partition coefficients (Log K ow ). Comparing to freshwater system, adsorption capacity in seawater decreased significantly and no adsorption was observed for CIP and AMX. Our results indicated that commonly observed polyamide particles can serve as a carrier of antibiotics in the aquatic environment. Copyright © 2018 Elsevier Ltd. All rights reserved.

  4. Adsorption behavior of NH3 and NO2 molecules on stanene and stanane nanosheets - A density functional theory study

    Science.gov (United States)

    Nagarajan, V.; Chandiramouli, R.

    2018-03-01

    Using density functional theory method, we investigate the adsorption properties of NH3 and NO2 molecules on stanene and stanane nanosheets. The adsorption of molecules is explored based on the charge transfer, energetics, energy band gap and average energy gap variation. Moreover, the optimal adsorption sites of NH3 and NO2 molecules are identified on stanene and stanane nanosheets. Besides, the state-of-the-art provides the key features for the development of chemi-resistive nanosensor based on stanene and stanane nanosheets upon adsorption of NH3 and NO2 molecules. Furthermore, the study shows that adsorption of NO2 molecules is more prominent rather than NH3 molecules.

  5. 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.

  6. Theoretical study on platinum-catalyzed isotope exchange reaction mechanism of hydrogen and liquid water

    International Nuclear Information System (INIS)

    Hu Sheng; Wang Heyi; Luo Shunzhong

    2009-04-01

    Based on electron and vibration approximate means and the density function theory B3LYP, the ΔG degree and equilibrium pressures of adsorption and dissociation reactions of H 2 and water vapor on Pt surface have been calculated. The adsorption, dissociation and coadsorption actions of H 2 and water were analyzed. According to the ΔG degree, hydrogen molecule combines with metal atoms in single atom, and water vapor molecule has no tendency to dissociate on Pt surface. The dissociation of hydrogen molecule would hold back the direct adsorption of water vapor molecules on Pt surface. The structures of Pt-H (OH 2 ) n + (n=1, 2, 3) hydroniums were optimized. According to the mulliken overlap populations, Pt-H (OH 2 ) + is not stable or produced. Hydrogen isotope exchange occurs between hydration layer and D atoms which adsorb on Pt surface via intermediates (H 2 O) n D + (ads) (n≥2). (authors)

  7. First principles study of halogens adsorption on intermetallic surfaces

    International Nuclear Information System (INIS)

    Zhu, Quanxi; Wang, Shao-qing

    2016-01-01

    Graphical abstract: - Highlights: • The linear relation between adsorbates induced work function change and dipole moment change also exists for intermetallic surfaces. • It is just a common linear relationship rather than a directly proportion. • A new weight parameter β is proposed to describe different factors effect on work function shift. - Abstract: Halides are often present at electrochemical environment, they can directly influence the electrode potential or zero charge potential through the induced work-function change. In this work, we focused in particular on the halogen-induced work function change as a function of the coverage of fluorine, chlorine, bromine and iodine on Al_2Au and Al_2Pt (110) surfaces. Results show that the real relation between work function change and dipole moment change for halogens adsorption on intermetallic surfaces is just a common linear relationship rather than a directly proportion. Besides, the different slopes between fitted lines and the theoretical slope employed in pure metal surfaces demonstrating that the halogens adsorption on intermetallic surfaces are more complicated. We also present a weight parameter β to describe different factors effect on work function shift and finally qualify which factor dominates the shift direction.

  8. Adsorption properties of AlN on Si(111) surface: A density functional study

    Science.gov (United States)

    Yuan, Yinmei; Zuo, Ran; Mao, Keke; Tang, Binlong; Zhang, Zhou; Liu, Jun; Zhong, Tingting

    2018-04-01

    In the process of preparing GaN on Si substrate by MOCVD, an AlN buffer layer is very important. In this study, we conducted density functional theory calculations on the adsorption of AlN molecule on Si(111)-(2 × 2) surface, with the AlN molecule located horizontally or vertically above Si(111) surface at different adsorption sites. The calculations revealed that the lowest adsorption energy was at the N-top-Al-bridge site in the horizontal configuration, with the narrowest band gap, indicating that it was the most preferential adsorption growth status of AlN. In the vertical configurations, N adatom was more reactive and convenient to form bonds with the topmost Si atoms than Al adatom. When the N-end of the AlN molecule was located downward, the hollow site was the preferred adsorption site; when the Al-end was located downward, the bridge site was the most energetically favorable. Moreover, we investigated some electronic properties such as partial density of states, electron density difference, Mulliken populations, etc., revealing the microscale mechanism for AlN adsorption on Si(111) surface and providing theoretical support for adjusting the processing parameters during AlN or GaN production.

  9. Comparative Study of Textural Characteristics on Methane Adsorption for Carbon Spheres Produced by CO2 Activation

    Directory of Open Access Journals (Sweden)

    Wen Yang

    2014-01-01

    Full Text Available Resorcinol-formaldehyde resin polymer was used as raw material for preparation of carbon spheres. Samples were treated with CO2 flow at 850°C by varying activation times. The CO2 activation granted better pore development of pore structure. The experimental data of CH4 adsorption as a function of equilibrium pressure was fitted by Langmuir and Dubinin-Astakhov (D-A models. It was concluded that the high surface area and micropore volume of carbon spheres did unequivocally determine methane capacities. In addition, a thermodynamic study of the heat of adsorption of CH4 on the carbon spheres was carried out. Adsorption of CH4 on carbon spheres showed a decrease in the adsorption heat with CH4 occupancy, and the heat of adsorption fell from 20.51 to 12.50 kJ/mol at 298 K and then increased to a little higher values at a very high loading (>0.70, indicating that CH4/CH4 interactions within the adsorption layer became significant.

  10. Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study

    International Nuclear Information System (INIS)

    Romero-Hermida, M. I.; Romero-Enrique, J. M.; Morales-Flórez, V.; Esquivias, L.

    2016-01-01

    Adsorption of flue gases by single-wall carbon nanotubes (SWCNT) has been studied by means of Monte Carlo simulations. The flue gas is modeled as a ternary mixture of N 2 , CO 2 , and O 2 , emulating realistic compositions of the emissions from power plants. The adsorbed flue gas is in equilibrium with a bulk gas characterized by temperature T, pressure p, and mixture composition. We have considered different SWCNTs with different chiralities and diameters in a range between 7 and 20 Å. Our results show that the CO 2 adsorption properties depend mainly on the bulk flue gas thermodynamic conditions and the SWCNT diameter. Narrow SWCNTs with diameter around 7 Å show high CO 2 adsorption capacity and selectivity, but they decrease abruptly as the SWCNT diameter is increased. For wide SWCNT, CO 2 adsorption capacity and selectivity, much smaller in value than for the narrow case, decrease mildly with the SWCNT diameter. In the intermediate range of SWCNT diameters, the CO 2 adsorption properties may show a peculiar behavior, which depend strongly on the bulk flue gas conditions. Thus, for high bulk CO 2 concentrations and low temperatures, the CO 2 adsorption capacity remains high in a wide range of SWCNT diameters, although the corresponding selectivity is moderate. We correlate these findings with the microscopic structure of the adsorbed gas inside the SWCNTs.

  11. First principles study of NH3 molecular adsorption on LiH (100) surfaces

    International Nuclear Information System (INIS)

    Lu Xiaoxia; Chen Yuhong; Dong Xiao

    2012-01-01

    The adsorption of NH 3 on LiH (100) crystal surfaces was studied by first principles method. The preferred adsorption sites, adsorption energy, dissociation energy and electronic structure of the LiH (100)/NH 3 systems were calculated separately. It is found that chemical adsorption happened mainly when NH 3 molecules are on the LiH (100) crystal surfaces. When NH 3 is adsorbed on the Li top site, NH 2 is formed on the LiH (100) crystal surfaces after loss of H atom, the calculated adsorption energy, 0.511 eV, belongs to strong chemical adsorption, then the interaction is strongest. The interaction between NH 2 and the neighboring Li, H are ionic. The covalent bonds are formed between N and H atoms in NH 2 . One H 2 molecule is formed by another H atom in NH 3 and H atom from LiH (100) crystal sur- faces. The covalent bonds are formed between H and H atoms in H 2 . (authors)

  12. Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study.

    Science.gov (United States)

    Romero-Hermida, M I; Romero-Enrique, J M; Morales-Flórez, V; Esquivias, L

    2016-08-21

    Adsorption of flue gases by single-wall carbon nanotubes (SWCNT) has been studied by means of Monte Carlo simulations. The flue gas is modeled as a ternary mixture of N2, CO2, and O2, emulating realistic compositions of the emissions from power plants. The adsorbed flue gas is in equilibrium with a bulk gas characterized by temperature T, pressure p, and mixture composition. We have considered different SWCNTs with different chiralities and diameters in a range between 7 and 20 Å. Our results show that the CO2 adsorption properties depend mainly on the bulk flue gas thermodynamic conditions and the SWCNT diameter. Narrow SWCNTs with diameter around 7 Å show high CO2 adsorption capacity and selectivity, but they decrease abruptly as the SWCNT diameter is increased. For wide SWCNT, CO2 adsorption capacity and selectivity, much smaller in value than for the narrow case, decrease mildly with the SWCNT diameter. In the intermediate range of SWCNT diameters, the CO2 adsorption properties may show a peculiar behavior, which depend strongly on the bulk flue gas conditions. Thus, for high bulk CO2 concentrations and low temperatures, the CO2 adsorption capacity remains high in a wide range of SWCNT diameters, although the corresponding selectivity is moderate. We correlate these findings with the microscopic structure of the adsorbed gas inside the SWCNTs.

  13. A DFT study of cyclopropane adsorption on Pt(1 1 1). Electronic structure and bonding

    International Nuclear Information System (INIS)

    Germán, E.; López-Corral, I.; Pirillo, S.; Juan, A.; Brizuela, G.

    2014-01-01

    We have studied the adsorption of cyclopropane (c-C 3 H 6 ) on Pt(1 1 1) by means of the density functional theory (DFT). We have investigated the preferential adsorption geometry, considering different adsorption sites and bonding configurations for the molecular adsorbate. We have also computed the electronic structure and bonding interactions by means of density of states (DOS), crystal orbital overlap population (OPDOS), and overlap population (OP) analysis. Our results show a small preference for Bridge and Top adsorption sites with the cyclopropane ring parallel to the surface. Pt-C equilibrium distance is ∼3.5 Å and a weak bond is formed during adsorption. The main bonding interaction comes from the Pt-H overlap population. Pt 5p z orbitals play an important role in the bonding between c-C 3 H 6 and the surface. We have found that Van der Waals (vdW) corrections to the energies improve the adsorption values without changing the preferential site geometries.

  14. Adsorption of alkali and alkaline-earth metal atoms on stanene: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Kadioglu, Yelda; Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökoğlu, Gökhan [Department of Physics, Karabük University, 78050 Karabük (Turkey); Aktürk, Olcay Üzengi [Department of Electrical & Electronics Engineering, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

    2016-09-01

    This paper presents a study on the adsorption of alkali and alkaline-earth metal atoms on single-layer stanene with different levels of coverage using first-principles plane wave calculations within spin-polarized density functional theory. The most favorable adsorption site for alkali atoms (Li, Na, K) were found to be the hollow site similar to other group IV single-layers, but the case of alkaline-earths on stanene is different from silicene and germanene. Whereas Mg and Ca are bound to stanene at hollow site, the bridge site is found to be energetically favorable for Be adatom. All adsorbed atoms are positively charged due to the charge transfer from adatom to stanene single-layer. The semimetallic bare stanene become metallic except for Be adsorption. The Beryllium adsorption give rise to non-magnetic semiconducting ground state. Our results illustrate that stanene has a reactive and functionalizable surface similar to graphene or silicene. - Highlights: • Alkali and alkaline-earth metal atoms form stronger bonds with stanene compared to other group IV monolayers. • Semi-metallic stanene becomes nonmagnetic metal for Li, Na, K, Mg, and Ca atoms adsorption. • Semi-metallic stanene becomes nonmagnetic semiconductor with 94 meV band gap for Be atom adsorption.

  15. Kinetic study of adsorption and degradation of aniline, benzoic acid, phenol, and diuron in soil suspensions

    International Nuclear Information System (INIS)

    Dao, T.H.; Lavy, T.L.

    1987-01-01

    Laboratory studies were conducted to investigate the effects of low temperature and accelerated soil-solution contact on soil adsorption of labile organic chemicals. The authors measured the kinetics of adsorption and degradation of 14 C-aniline, 14 C-benzoic acid, 14 C-phenol, and 14 C-diuron in the solution phase at 3 and 22 0 C. In the initial stages of reactions, the adsorption of all four chemicals was instantaneous at both temperatures under accelerated soil and solution mixing. A steady state was observed after the onset of equilibrium for the adsorption reaction for all compounds within 10 to 30 min. Its length varied according to the expected order of susceptibility to microbial degradation, i.e., diuron > aniline > phenol ≥ benzoate. It was apparent that the steady-state period without or in combination with low temperature could be advantageously used to obtain adsorption measurements in microbially active systems. A mechanistic sorption-catalyzed degradation model was evaluated to uncouple mathematically these processes. The model described satisfactorily the disappearance of labile chemicals in soil suspensions. Numerical analysis allowed the concurrent determination of adsorption, desorption, and biodegradation rate coefficients

  16. Kinetic Study of Water Contaminants Adsorption by Bamboo Granular Activated and Non-Activated Carbon

    Directory of Open Access Journals (Sweden)

    Opololaoluwa Oladimarun Ijaola

    2013-10-01

    Full Text Available The adsorptive capacity of metal ions from surface water with activated and non-activated carbon derived from bamboo was investigated. The validation of adsorption kinetics of Cl, PO4 and Pb was done by pseudo-first and second order model while adsorption isotherms was proved by Langmuir and Freundlich isotherm model for activated and non- activated bamboo granular carbon. Generally, the amount of metal ions uptake increases with time and activation levels and the pH of bamboo granular carbon increase with activation. Similarly, the pore space of the activated carbon also increases with activation levels. The correlation coefficients (R2 show that the pseudo-second order model gave a better fit to the adsorption process with 0.9918 as the least value and 1.00 as the highest value as compared with the pseudo-first order with 0.813 as the highest value and 0 as the least. The Freundlich isotherm was more favorable when compared with the Langmuir isotherm in determining the adsorptive capacity of bamboo granular activated carbon. The study has shown that chemical activation increases the pore space, surface area and the pH of bamboo granular carbon which ultimately increases the adsorption rate of metal ions in the contaminated surface water.

  17. Equilibrium, kinetic and thermodynamic studies for adsorption of BTEX onto Ordered Mesoporous Carbon (OMC).

    Science.gov (United States)

    Konggidinata, Mas Iwan; Chao, Bing; Lian, Qiyu; Subramaniam, Ramalingam; Zappi, Mark; Gang, Daniel Dianchen

    2017-08-15

    Chemical and petrochemical industries produce substantial amounts of wastewater everyday. This wastewater contains organic pollutants such as benzene, toluene, ethylbenzene and xylenes (BTEX) that are toxic to human and aquatic life. Ordered Mesoporous Carbon (OMC), the adsorbent that possesses the characteristics of an ideal adsorbent was investigated to understand its properties and suitability for BTEX removal. Adsorption isotherms, adsorption kinetics, the effects of initial BTEX concentrations and temperatures on the adsorption process were studied. The OMCs were characterized using surface area and pore size analyzer, transmission electron microscopy (TEM), elemental analysis, thermogravimetric analysis (TGA) and fourier transform infrared spectroscopy (FTIR). The results suggested that the Langmuir Isotherm and Pseudo-Second-Order Models described the experimental data well. The thermodynamic parameters, Gibbs free energy (ΔG°), the enthalpy change (ΔH°) and the entropy change (ΔS°) of adsorption indicated that the adsorption processes were physical, endothermic, and spontaneous. In addition, OMC had 27% higher overall adsorption capacities compared to granular activated carbon (GAC). Copyright © 2017 Elsevier B.V. All rights reserved.

  18. The studies on gas adsorption properties of MIL-53 series MOFs materials

    Directory of Open Access Journals (Sweden)

    Yuqiu Jiao

    2017-08-01

    Full Text Available Molecular dynamics (MD, grand canonical Monte Carlo (GCMC and ideal adsorbed solution theory (IAST were used to study the structures and gas adsorption properties of MIL-53(M[M=Cr, Fe, Sc, Al] metal organic framework (MOF materials. The results show that the volumes of those MOF materials increase significantly at high temperature. By analyzing the adsorption isotherms, we found that the temperature had a paramount effect on the gas adsorption behaviors of these MOF materials. For MIL-53(Cr, the orders of the quantities of adsorbed gases were CH4>N2>CO2>H2S, CH4>H2S>CO2>N2 and CH4>CO2>H2S>N2 at 100K, 293K and 623K, respectively. We also calculated the adsorption of several combinations of two gases by MIL-53(Cr at 293K, the results indicate that the material had selective adsorption of CH4 over CO2, H2S and N2. Our calculations provide microscopic insights into the gas adsorption performances of these MOFs and may further guide the practice of gas separation.

  19. Synthesis of Magnesium Ferrites for the Adsorption of Congo Red from Aqueous Solution Using Batch Studies

    Science.gov (United States)

    Erdawati, E.; Darsef, D.

    2018-04-01

    A sol gel method with citric acid as an anionic surfactant was used to fabricate nano magnesium ferrites (MgFe2O4) under different calcination temperatures for 2h, respectively. The microstructure and surface morphology of magnesium ferrite powder were characterized by FTIR, XRD, SEM, and BET. The results of this study are useful for adsorption Congo red. The results showed that increasing solution pH and extending contact time are favorable for improving adsorption efficiency. with initial Congo red concentration of 50 mg/L and 100 mg/L. Adsorption data fits well with the Langmuir isotherm models with a maximum adsorption capacity (qm) and a Langmuir adsorption equilibrium constant (K) of 65.1 mg/g and 0.090 L/mg, respectively. The adsorption kinetic agrees well with pseudo second order model with the pseudo second rate constants (K2) of 0.0468 and0.00189 g/mg/min for solutions with initial congo red of 50 and 100 mg/L, respectively

  20. Adsorption of CO molecules on doped graphene: A first-principles study

    Directory of Open Access Journals (Sweden)

    Weidong Wang

    2016-02-01

    Full Text Available As a typical kinds of toxic gases, CO plays an important role in environmental monitoring, control of chemical processes, space missions, agricultural and medical applications. Graphene is considered a potential candidate of gases sensor, so the adsorption of CO molecules on various graphene, including pristine graphene, Nitrogen-doped graphene (N-doped graphene and Aluminum-doped graphene (Al-doped graphene, are studied by using first-principles calculations. The optimal configurations, adsorption energies, charge transfer, and electronic properties including band structures, density of states and differential charge density are obtained. The adsorption energies of CO molecules on pristine graphene and N-doped graphene are −0.01 eV, and −0.03 eV, respectively. In comparison, the adsorption energy of CO on Al-doped graphene is much larger, −2.69 eV. Our results also show that there occurs a large amount of charge transfer between CO molecules and graphene sheet after the adsorption, which suggests Al-doped graphene is more sensitive to the adsorption of CO than pristine graphene and N-doped graphene. Therefore, the sensitivity of gases on graphene can be drastically improved by introducing the suitable dopants.

  1. Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study

    Energy Technology Data Exchange (ETDEWEB)

    Romero-Hermida, M. I. [Departamento de Química Física, Facultad de Ciencias, Universidad de Cádiz, Campus Río San Pedro s/n, 11510 Puerto Real (Spain); Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla (Spain); Romero-Enrique, J. M. [Departamento de Física Atómica, Molecular y Nuclear, Área de Física Teórica, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla (Spain); Morales-Flórez, V.; Esquivias, L. [Departamento de Física Condensada, Universidad de Sevilla, Av. Reina Mercedes s/n, 41012 Sevilla (Spain); Instituto de Ciencia de Materiales de Sevilla (CSIC/US), Av. Américo Vespucio 49, 41092 Sevilla (Spain)

    2016-08-21

    Adsorption of flue gases by single-wall carbon nanotubes (SWCNT) has been studied by means of Monte Carlo simulations. The flue gas is modeled as a ternary mixture of N{sub 2}, CO{sub 2}, and O{sub 2}, emulating realistic compositions of the emissions from power plants. The adsorbed flue gas is in equilibrium with a bulk gas characterized by temperature T, pressure p, and mixture composition. We have considered different SWCNTs with different chiralities and diameters in a range between 7 and 20 Å. Our results show that the CO{sub 2} adsorption properties depend mainly on the bulk flue gas thermodynamic conditions and the SWCNT diameter. Narrow SWCNTs with diameter around 7 Å show high CO{sub 2} adsorption capacity and selectivity, but they decrease abruptly as the SWCNT diameter is increased. For wide SWCNT, CO{sub 2} adsorption capacity and selectivity, much smaller in value than for the narrow case, decrease mildly with the SWCNT diameter. In the intermediate range of SWCNT diameters, the CO{sub 2} adsorption properties may show a peculiar behavior, which depend strongly on the bulk flue gas conditions. Thus, for high bulk CO{sub 2} concentrations and low temperatures, the CO{sub 2} adsorption capacity remains high in a wide range of SWCNT diameters, although the corresponding selectivity is moderate. We correlate these findings with the microscopic structure of the adsorbed gas inside the SWCNTs.

  2. The studies on gas adsorption properties of MIL-53 series MOFs materials

    Science.gov (United States)

    Jiao, Yuqiu; Li, Zhenyu; Ma, Yue; Zhou, Guanggang; Wang, Shuangxi; Lu, Guiwu

    2017-08-01

    Molecular dynamics (MD), grand canonical Monte Carlo (GCMC) and ideal adsorbed solution theory (IAST) were used to study the structures and gas adsorption properties of MIL-53(M)[M=Cr, Fe, Sc, Al] metal organic framework (MOF) materials. The results show that the volumes of those MOF materials increase significantly at high temperature. By analyzing the adsorption isotherms, we found that the temperature had a paramount effect on the gas adsorption behaviors of these MOF materials. For MIL-53(Cr), the orders of the quantities of adsorbed gases were CH4>N2>CO2>H2S, CH4>H2S>CO2>N2 and CH4>CO2>H2S>N2 at 100K, 293K and 623K, respectively. We also calculated the adsorption of several combinations of two gases by MIL-53(Cr) at 293K, the results indicate that the material had selective adsorption of CH4 over CO2, H2S and N2. Our calculations provide microscopic insights into the gas adsorption performances of these MOFs and may further guide the practice of gas separation.

  3. Using Adsorption Isotherm Studies to Determine Crosslinked Polymeric Adsorbent Performance in Heavy Metals Removal from Water

    Directory of Open Access Journals (Sweden)

    Nasrin Sheikh

    2015-01-01

    Full Text Available Polymeric adsorbents are useful tools for removing heavy metals from aqueous solutions. Adsorption models are efficient tools for accurate prediction and evaluation of the practical adsorption process in real situation. In this study, the two isotherms of Langmuir and Dubinin-Radushkevich models were employed to investigate the absorption performance of chitosan, PVA, and chitosan/PVA blend (with a weight ratio of 1:1 in the removal of Mn (II and Ni (II from aqueous solutions. The PVA adsorbent was crosslinked by both chemical and radiation methods while the others were crosslinked only chemically due to Chitosan’s lack of resistance to radiation. The results showed that the Langmuir model fitted the experimental data better than the Dubinin-Radushkevich one for both metals. The maximum adsorption capacity (qmax of the Langmuir model showed that the PVA/Chitosan adsorbent had the best adsorption compared to other adsorbents, with 52.63 mg/g for Ni and 30.30 mg/g for Mn (evidently more Ni was absorbed than Mn. Also, maximum adsorption by the chemically crosslinked PVA was 38.46 mg/g for Ni and 19.23 mg/g for Mn, which exhibits a higher level than adsorption by the radiation crosslinked PVA The results indicate that absorption capacity depends on the type of adsorbed metal, absorbent structure, and the crosslinking method employed.

  4. Ammonia-hydrogen bromide and ammonia-hydrogen iodide complexes: anion photoelectron and ab initio studies.

    Science.gov (United States)

    Eustis, S N; Whiteside, A; Wang, D; Gutowski, M; Bowen, K H

    2010-01-28

    The ammonia-hydrogen bromide and ammonia-hydrogen iodide, anionic heterodimers were studied by anion photoelectron spectroscopy. In complementary studies, these anions and their neutral counterparts were also investigated via ab initio theory at the coupled cluster level. In both systems, neutral NH(3)...HX dimers were predicted to be linear, hydrogen-bonded complexes, whereas their anionic dimers were found to be proton-transferred species of the form, (NH(4)(+)X(-))(-). Both experimentally measured and theoretically predicted vertical detachment energies (VDE) are in excellent agreement for both systems, with values for (NH(4)(+)Br(-))(-) being 0.65 and 0.67 eV, respectively, and values for (NH(4)(+)I(-))(-) being 0.77 and 0.81 eV, respectively. These systems are discussed in terms of our previous study of (NH(4)(+)Cl(-))(-).

  5. Investigation of the adsorption of amino acids on Pd(1 1 1): A density functional theory study

    International Nuclear Information System (INIS)

    James, Joanna N.; Han, Jeong Woo; Sholl, David S.

    2014-01-01

    Graphical abstract: - Highlights: • Density functional theory calculations have been performed to study the adsorption of glycine, alanine, norvaline, valine, proline, cysteine, and serine on Pd(1 1 1). • The common structural framework for the adsorption of most amino acids onto Pd(1 1 1) is in a tridentate fashion via a nitrogen atom and two oxygen atoms. • The shifts in vibrational frequencies associated with NHH and COO support the adsorption patterns of amino acids we examined. • The adsorption strength of amino acids depends on how much the molecules deform during the adsorption process. - Abstract: Density functional theory calculations have been used to study the adsorption of glycine, alanine, norvaline, valine, proline, cysteine, and serine on Pd(1 1 1). Most amino acids except cysteine adsorb onto the surface in a tridentate fashion through a nitrogen atom and both oxygen atoms. For cysteine, an additional bond is formed with the surface due to the strong affinity of the sulfur atom, resulting in a significantly larger adsorption energy. The adsorption patterns of amino acids we examined are supported by the shifts in vibrational frequencies associated with NHH and COO. The adsorption strength of amino acids depends on how much the molecules deform during the adsorption process. Understanding the adsorption of amino acids on Pd(1 1 1) provides fundamental information for future consideration of the interactions between their derivatives or more complicated biomolecules and metal surfaces

  6. Study on commercial HTGR hydrogen production system

    International Nuclear Information System (INIS)

    Nishihara, Tetsuo

    2000-07-01

    The Japanese energy demand in 2030 will increase up to 117% in comparison with one in 2000. We have to avoid a large consumption of fossil fuel that induces a large CO 2 emission from viewpoint of global warming. Furthermore new energy resources expected to resolve global warming have difficulty to be introduced more because of their low energy density. As a result, nuclear power still has a possibility of large introduction to meet the increasing energy demand. On the other hand, in Japan, 40% of fossil fuels in the primary energy are utilized for power generation, and the remaining are utilized as a heat source. New clean energy is required to reduce the consumption of fossil fuels and hydrogen is expected as a alternative energy resource. Prediction of potential hydrogen demand in Japan is carried out and it is clarified that the demand will potentially increase up to 4% of total primary energy in 2050. In present, steam reforming method is the most economical among hydrogen generation processes and the cost of hydrogen production is about 7 to 8 yen/m 3 in Europe and the United States and about 13 yen/m 3 in Japan. JAERI has proposed for using the HTGR whose maximum core outlet temperature is at 950degC as a heat source in the steam reforming to reduced the consumption of fossil fuels and resulting CO 2 emission. Based on the survey of the production rate and the required thermal energy in conventional industry, it is clarified that a hydrogen production system by the steam reforming is the best process for the commercial HTGR nuclear heat utilization. The HTGR steam reforming system and other candidate nuclear heat utilization systems are considered from viewpoint of system layout and economy. From the results, the hydrogen production cost in the HTGR stream reforming system is expected to be about 13.5 yen/m 3 if the cost of nuclear heat of the HTGR is the same as one of the LWR. (author)

  7. Pt-decorated graphene as superior media for H2S adsorption: A first-principles study

    International Nuclear Information System (INIS)

    Ganji, Masoud Darvish; Sharifi, Narges; Ardjmand, Mahdi; Ahangari, Morteza Ghorbanzadeh

    2012-01-01

    Highlights: ► We report the first DFT study in the H 2 S/Pt–graphene system. ► The adsorption properties of H 2 S at different possible site on the surface of pristine graphene are slightly stable presenting energies from 0.02 to 0.06 eV. ► When Pt decorates the graphene sheet on the single and double sides the H 2 S adsorption energy increase to −3.2 eV. ► A single Pt atom can locate up to seven H 2 S molecules stably binded with energies from −6.73 to −0.95 eV. ► The DOS plot indicates strong hybridization between H 2 S molecules and Pt–graphene sheet. - Abstract: The adsorption mechanism of hydrogen sulfide (H 2 S) molecules on pristine and Pt-decorated graphene sheets was studied using density functional theory calculations based on local density approximation and generalized gradient approximation methods. Our calculations show that a Pt-decorated graphene system has much higher binding energy, higher net charge transfer values and shorter connecting distances than pristine graphene due to chemisorption of the H 2 S molecule. Furthermore, the calculated density of states show that orbital hybridization is visible between the H 2 S and Pt-decorated graphene sheets, while there is no evidence for hybridization between the H 2 S molecule and the pristine graphene sheet. Interestingly, we find that up to seven H 2 S molecules can stably bind to a Pt atom on each side of the graphene sheet with desirable binding energy.

  8. Experimental study on uranium alloys for hydrogen storage

    International Nuclear Information System (INIS)

    Deaconu, M.; Meleg, T.; Dinu, A.; Mihalache, M.; Ciuca, I.; Abrudeanu, M.

    2013-01-01

    The heaviest isotope of hydrogen is one of critically important elements in the field of fusion reactor technology. Conventionally, uranium metal is used for the storage of heavier isotopes of hydrogen (D and T). Under appropriate conditions, uranium absorbs hydrogen to form a stable UH 3 compound when exposed to molecular hydrogen at the temperature range of 300-500 O C at varied operating pressure below one atmosphere. However, hydriding-dehydriding on pure uranium disintegrates the specimen into fine powder. The powder is highly pyrophoric and has low heat conductivity, which makes it difficult to control the temperature, and has a high possibility of contamination Due to the powdering effect as hydrogen in uranium, alloying uranium with other metal looks promising for the use of hydrogen storage materials. This paper has the aim to study the hydriding properties of uranium alloys, including U-Ti U-Mo and U-Ni. The uranium alloys specimens were prepared by melting the constituent elements by means of simultaneous measurements of thermo-gravimetric and differential thermal analyses (TGA-DTA) and studied in as cast condition as hydrogen storage materials. Then samples were thermally treated under constant flow of hydrogen, at various temperatures between 573-973 0 K. The structural and absorption properties of the products obtained were examined by thermo-gravimetric analysis (TG), X-ray diffraction (XRD) and scanning electron microscopy (SEM). They slowly reacted with hydrogen to form the ternary hydride and the hydrogenated samples mainly consisted of the pursued ternary hydride bat contained also U or UO 2 and some transient phase. (authors)

  9. 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.

  10. 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.

  11. Study of Cadmium adsorption of Nickel and Zinc on a natural bentonite and homo ionic of sodium

    International Nuclear Information System (INIS)

    Silva Giraldo, German Dario; Pinzon Bello, Jorge Alejo

    1999-01-01

    It was studied the adsorption of cadmium, nickel and zinc in aqueous solution at 25oC over a bentonite from the Cauca Valley, in its native state as well as in its sodium homo ionic form. The Langmuir isotherm adequately describes the adsorption of these metal ions over both bentonites, and the thermodynamic distribution coefficient, Kdm, which allow quantifying the degree of adsorption, can be calculated. Baeyens-bradbury model correlates well the adsorption of the metal ions over both bentonites but Kdm cannot be calculated from it. The adsorption data do not adjust to freundlich isotherm or B.E.T. As well as they do to the previously mentioned models. The sodium homo ionic bentonite adsorbs nickel and zinc better than the native bentonite, whereas there are not significant differences in cadmium adsorption. The order of adsorption over both bentonites, Cadmium > Zinc > Nickel, follow the HSAB principle

  12. Raman spectroscopic studies of hydrogen clathrate hydrates.

    Science.gov (United States)

    Strobel, Timothy A; Sloan, E Dendy; Koh, Carolyn A

    2009-01-07

    Raman spectroscopic measurements of simple hydrogen and tetrahydrofuran+hydrogen sII clathrate hydrates have been performed. Both the roton and vibron bands illuminate interesting quantum dynamics of enclathrated H(2) molecules. The complex vibron region of the Raman spectrum has been interpreted by observing the change in population of these bands with temperature, measuring the absolute H(2) content as a function of pressure, and with D(2) isotopic substitution. Quadruple occupancy of the large sII clathrate cavity shows the highest H(2) vibrational frequency, followed by triple and double occupancies. Singly occupied small cavities display the lowest vibrational frequency. The vibrational frequencies of H(2) within all cavity environments are redshifted from the free gas phase value. At 76 K, the progression from ortho- to para-H(2) occurs over a relatively slow time period (days). The rotational degeneracy of H(2) molecules within the clathrate cavities is lifted, observed directly in splitting of the para-H(2) roton band. Raman spectra from H(2) and D(2) hydrates suggest that the occupancy patterns between the two hydrates are analogous, increasing confidence that D(2) is a suitable substitute for H(2). The measurements suggest that Raman is an effective and convenient method to determine the relative occupancy of hydrogen molecules in different clathrate cavities.

  13. KINETIC AND THERMODYNAMIC STUDY OF THE ADSORPTION OF MANGANESE (II ON ACTIVATED CARBON

    Directory of Open Access Journals (Sweden)

    OUISSAF BENTABET

    2012-06-01

    Full Text Available Recent studies revealed the Bay of Algiers was being polluted by manganese. Similar pollution was also reported in Azemmour, Morocco alongside the estuary of Oum Er Rbia, but also in the waters of developed countries (i.e. Canada, especially following the replacement of tetraethylplumbane in gasoline by methylcyclopentadienyl manganese. Treatment of polluted waters by manganese is therefore essential prior to their release, which is within the purpose of the present study. Commercial activated carbon (AC was used for treating synthetic aqueous solution containing different concentrations of Mn. Adsorption kinetics was studied under agitation at different temperatures between 295 and 318 K. Results show that there are two areas where adsorption occurs according to a first-class model. In the first one, rate constant is k1 = 0.001610 min-1, meanwhile in the second, it is k2 = 0.000488 min-1. Equilibrium is reached in 7 hours. The obtained adsorption isotherm is a V type and follows Freundlich model for low concentrations and Langmuir model for high concentrations. The isotherm part described by Freundlich model lessens with the rise of temperature, increasing adsorption maximum capacity from 3.49 mg Mn/g AC (at 295 K to 4.78 mg Mn/g AC (at 318 K. Adsorption is endothermic. Standard enthalpy (14.4869 kJ•mol-1 and standard entropy (36.25 J•mol-1•K-1 have been calculated. The free energy was positive in all the studied temperatures range. The values of adsorption heat indicate a physical adsorption.

  14. Adsorption and revaporisation studies on iodine oxide aerosols deposited on containment surface materials in LWR

    Energy Technology Data Exchange (ETDEWEB)

    Tietze, S.; Foreman, M.R.StJ.; Ekberg, C. [Chalmers Univ. of Technology, Goeteborg (Sweden); Kaerkelae, T.; Auvinen, A.; Tapper, U.; Lamminmaeki, S.; Jokiniemi, J. [VTT Technical Research Centre of Finland, Espoo (Finland)

    2012-12-15

    During a hypothetical severe nuclear accident, the radiation field will be very high in the nuclear reactor containment building. As a result gaseous radiolysis products will be formed. Elemental iodine can react in the ga