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Sample records for hydrogen fluoride adsorption

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

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    Xue Gong

    2014-06-01

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

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

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    Bahrami Hussein

    2012-01-01

    Full Text Available In this study, the adsorption of HF gas by three types of activated carbon has been investigated under vacuum condition. The effects of experimental parameters such as initial pressure of the HF gas, contact time and temperature on adsorption process have been investigated. The results showed that the adsorption of the HF gas onto activated carbon increased by increasing initial pressure of gas, while it decreased with increase in temperature. The Freundlich isotherm model fitted the equilibrium data better than the other isotherm models. Using Langmuir isotherm model, the maximum adsorption capacities of the first type, the second type and third type of activated carbon were 226.4, 268.8 and 258.9 mg/g, respectively. Experimental data were also evaluated in terms of kinetic characteristics of adsorption and it was found that the adsorption process followed well pseudo-second-order kinetics. Thermodynamic parameters, the change of free energy (ΔG°, enthalpy (ΔH° and entropy (ΔS° of adsorption were calculated at the temperature range of 28-55°C. The results showed that the adsorption of HF on activated carbon is feasible, spontaneous and exothermic.

  3. Fluoride and lead adsorption on carbon nanotubes

    Institute of Scientific and Technical Information of China (English)

    WANG Shuguang; LI Yanhui

    2004-01-01

    The properties and applications of CNT have been studied extensively since Iijima discovered them in 1991[1,2]. They have exceptional mechanical properties and unique electrical property, highly chemical stability and large specific surface area. Thus far, they have widely potential applications in many fields. They can be used as reinforcing materials in composites[3], field emissions[4], hydrogen storage[5], nanoelectronic components[6], catalyst supports[7], adsorption material and so on. However, the study on the potential application of CNT, environmental protection field in particular, was hardly begun.Long[8] et al. reported that CNT had a significantly higher dioxin removal efficiency than that of activated carbon. The Langmuir adsorption constant is 2.7 × 1052, 1.3 × 1018 respectively. The results indicated that CNT is potential candidate for the removal of micro-organic pollutants. However, the reports on the CNT used as fluoride and heavy metal adsorbent are seldom.In this paper, A novel material, alumina supported on carbon nanotubes (Al2O3/CNT), was prepared from carbon nanotubes and Al(NO3)3. X-ray diffraction (XRD) spectra demonstrate that alumina is amorphous, and scanning electron microscope (SEM) images show that CNT and alumina are homogeneously mixed. Furthermore, the fluoride adsorption behavior on the surface of Al2O3/CNT has been investigated and compared with other adsorbents. The results indicate that Al2O3/CNT has a high adsorption capacity, with a saturation adsorption capacity of 39.4 mg/g. It is also found that the adsorption capacity of Al2O3/CNT is 3.0~4.5 times that of γ-Al2O3while almost equal to that of IRA-410 polymeric resin at 25 ℃. The adsorption isotherms of fluoride on Al2O3/CNT is fit the Freundlich equation well, optimal pH ranging from 5.0 to 9.0.Also in this paper, a novel material, modified carbon nanotubes (CNT), was prepared from carbon nanotubes and HNO3 under boiling condition. Infrared spectroscopy (IR

  4. 49 CFR 173.163 - Hydrogen fluoride.

    Science.gov (United States)

    2010-10-01

    ... 49 Transportation 2 2010-10-01 2010-10-01 false Hydrogen fluoride. 173.163 Section 173.163... Hydrogen fluoride. (a) Hydrogen fluoride (hydrofluoric acid, anhydrous) must be packaged as follows: (1) In... filling ratio of 0.84. (b) A cylinder removed from hydrogen fluoride service must be condemned in...

  5. ADSORPTIVE REMOVAL OF FLUORIDE FROM WATER USING ...

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    fluoride solutions for adsorption and analysis were prepared by diluting an ..... The rate constant k2, can be determined by plotting t/qt vs. t based on ... aqueous solution is complex process and the intraparticle diffusion was not the only rate-.

  6. Discovery of Interstellar Hydrogen Fluoride

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    Neufeld, David A.; Zmuidzinas, Jonas; Schilke, Peter; Phillips, Thomas G.

    1997-01-01

    We report the first detection of interstellar hydrogen fluoride. Using the Long Wavelength Spectrometer of the Infrared Space Observatory (ISO), we have detected the 121.6973 micron J = 2-1 line of HF in absorption toward the far-infrared continuum source Sagittarius B2. The detection is statistically significant at the 13 sigma level. On the basis of our model for the excitation of HF in Sgr B2, the observed line equivalent width of 1.0 nm implies a hydrogen fluoride abundance of approximately 3 x 10(exp -10) relative to H2. If the elemental abundance of fluorine in Sgr B2 is the same as that in the solar system, then HF accounts for approximately 2% of the total number of fluorine nuclei. We expect hydrogen fluoride to be the dominant reservoir of gas-phase fluorine in Sgr B2, because it is formed rapidly in exothermic reactions of atomic fluorine with either water or molecular hydrogen; thus, the measured HF abundance suggests a substantial depletion of fluorine onto dust grains. Similar conclusions regarding depletion have previously been reached for the case of chlorine in dense interstellar clouds. We also find evidence at a lower level of statistical significance (approximately 5 sigma) for an emission feature at the expected position of the 4(sub 32)-4(sub 23) 121.7219 micron line of water. The emission-line equivalent width of 0.5 nm for the water feature is consistent with the water abundance of 5 x 10(exp -6) relative to H2 that has been inferred previously from observations of the hot core of Sgr B2.

  7. [Mechanism study of fluoride adsorption by hydrous metal oxides].

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    Guo, Hui-Chao; Li, Wen-Jun; Chang, Zhi-Dong; Wang, Huan-Ying; Zhou, Yue

    2011-08-01

    Hydrous oxides of cerium, aluminum, nickel and copper were prepared by alkaline precipitation method. Langmuir adsorption isotherm was studied and specific surface area was measured by BET method through N2 adsorption-desorption process. IR characterization of hydrous metal oxides before and after fluoride adsorption was also studied. Results show that different hydrous metal oxides have different specific surface areas and their pore size distributions also are not all the same. Adsorption capacity is not directly dependent on the specific surface area. Isotherm study indicates that the adsorption follows Langmuir model and shows the feature of monolayer adsorption. IR study before and after fluoride adsorption shows that different hydrous metal oxides have similar adsorption sites in the same IR region as well as adsorption sites in the different IR region. The comprehensive interaction of these adsorption sites with fluoride ions results in the different adsorption capacity of different hydrous metal oxides.

  8. Adsorption of Fluoride Ion by Inorganic Cerium Based Adsorbent

    Institute of Scientific and Technical Information of China (English)

    Jiao Zhongzhi(焦中志); Chen Zhonglin; Yang Min; Zhang Yu; Li Guibai

    2004-01-01

    Excess of fluoride in drinking water is harmful to human health, the concentration of F- ions must be maintained in the range of 0.5 to 1.5 mg/L. An inorganic cerium based adsorbent (CTA) is developed on the basis of research of adsorption of fluoride on cerium oxide hydrate. Some adsorption of fluoride by CTA adsorbent experiments were carried out, and results showed that CTA adsorbent has a quick adsorption speed and a large adsorption capacity. Adsorption follows Freundlich isotherm, and low pH value helps fluoride removal. Some physical-chemical characteristics of CTA adsorbent were experimented, fluoride removal mechanism was explored, and results showed that hydroxyl group of CTA adsorbent played an important role in the fluoride removal.

  9. Acute toxicity of uranium hexafluoride, uranyl fluoride and hydrogen fluoride

    Energy Technology Data Exchange (ETDEWEB)

    Just, R.A.

    1988-01-01

    Uranium hexafluoride (UF/sub 6/) released into the atmosphere will react rapidly with moisture in the air to form the hydrolysis products uranyl fluoride (UO/sub 2/F/sub 2/) and hydrogen fluoride (HF). Uranium compounds such as UF/sub 6/ and UO/sub 2/F/sub 2/ exhibit both chemical toxicity and radiological effects, while HF exhibits only chemical toxicity. This paper describes the development of a methodology for assessing the human health consequences of a known acute exposure to a mixture of UF/sub 6/, UO/sub 2/F/sub 2/, and HF. 4 refs., 2 figs., 5 tabs.

  10. Hydrogen purification by periodic adsorption

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    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)

  11. Innovative Monitoring of Atmospheric Gaseous Hydrogen Fluoride

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    Stefano Dugheri

    2016-01-01

    Full Text Available Hydrogen fluoride (HF is a basic raw material for a wide variety of industrial products, with a worldwide production capacity of more than three million metric tonnes. A novel method for determining particulate fluoride and gaseous hydrogen fluoride in air is presented herewith. Air was sampled using miniaturised 13 mm Swinnex two-stage filter holders in a medium-flow pumping system and through the absorption of particulate fluoride and HF vapours on cellulose ester filters uncoated or impregnated with sodium carbonate. Furthermore, filter desorption from the holders and the extraction of the pentafluorobenzyl ester derivative based on solid-phase microextraction were performed using an innovative robotic system installed on an xyz autosampler on-line with gas chromatography (GC/mass spectrometry (MS. After generating atmospheres of a known concentration of gaseous HF, we evaluated the agreement between the results of our sampling method and those of the conventional preassembled 37 mm cassette (±8.10%; correlation coefficient: 0.90. In addition, precision (relative standard deviation for n=10, 4.3%, sensitivity (0.2 μg/filter, and linearity (2.0–4000 μg/filter; correlation coefficient: 0.9913 were also evaluated. This procedure combines the efficiency of GC/MS systems with the high throughput (96 samples/day and the quantitative accuracy of pentafluorobenzyl bromide on-sample derivatisation.

  12. Innovative Monitoring of Atmospheric Gaseous Hydrogen Fluoride

    Science.gov (United States)

    Bonari, Alessandro; Pompilio, Ilenia; Monti, Alessandro; Arcangeli, Giulio

    2016-01-01

    Hydrogen fluoride (HF) is a basic raw material for a wide variety of industrial products, with a worldwide production capacity of more than three million metric tonnes. A novel method for determining particulate fluoride and gaseous hydrogen fluoride in air is presented herewith. Air was sampled using miniaturised 13 mm Swinnex two-stage filter holders in a medium-flow pumping system and through the absorption of particulate fluoride and HF vapours on cellulose ester filters uncoated or impregnated with sodium carbonate. Furthermore, filter desorption from the holders and the extraction of the pentafluorobenzyl ester derivative based on solid-phase microextraction were performed using an innovative robotic system installed on an xyz autosampler on-line with gas chromatography (GC)/mass spectrometry (MS). After generating atmospheres of a known concentration of gaseous HF, we evaluated the agreement between the results of our sampling method and those of the conventional preassembled 37 mm cassette (±8.10%; correlation coefficient: 0.90). In addition, precision (relative standard deviation for n = 10, 4.3%), sensitivity (0.2 μg/filter), and linearity (2.0–4000 μg/filter; correlation coefficient: 0.9913) were also evaluated. This procedure combines the efficiency of GC/MS systems with the high throughput (96 samples/day) and the quantitative accuracy of pentafluorobenzyl bromide on-sample derivatisation. PMID:27829835

  13. Fluoride removal by adsorption on thermally treated lateritic soils

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    Kefyalew Gomoro

    2012-12-01

    Full Text Available The ability of lateritic soils to remove fluoride from water has been studied. Important issues considered in the study include the relation between the mineral composition of soils and their ability to remove fluoride, the effect of thermal treatment of the soil on fluoride removal; the predominant fluoride containing species remain in the treated water and the possible mechanism of fluoride removal by lateritic soils. The fluoride removal capacity of thermally treated lateritic soils used in this study is in the range of 22 to 47 mmol/kg. The maximum capacity of 47 mmol/kg was obtained for RGS fired at 500 oC. The results obtained indicate that there is strong correlation between fluoride removal capacity and gibbsite content of the soil. From this it can be concluded that gibbsite is the active component in lateritic soils that strongly influence the fluoride removal capability. Speciation analysis reveals that at low initial fluoride concentrations the dissolution of gibbsite is facilitated by the adsorption of fluoride onto gibbsite. This may result in the formation of aluminum fluoro complexes in water.DOI: http://dx.doi.org/10.4314/bcse.v26i3.5

  14. Preparation of mixed rare earths modified chitosan for fluoride adsorption

    Institute of Scientific and Technical Information of China (English)

    梁鹏; 张艺; 汪东风; 徐莹; 罗斓

    2013-01-01

    This paper described the fluoride removal from water using a new adsorbent namely mixed rare earths modified chitosan (CR). Mixed rare earths mainly contained La followed by Ce which was analyzed by inductively coupled plasma mass spectrometry (ICP-MS). La(III)-modified chitosan (CL) was also prepared as control. For the batch technique, the effects of various parameters such as contact time, pH, adsorbent dose, initial fluoride concentration and co-ions on fluoride adsorption were studied. Fourier trans-form infrared spectroscopy (FTIR) and X-ray diffraction (XRD) were used to characterize adsorbents. It was observed that the fluo-ride adsorption capacity of CR (3.72 mgF-/g) was higher than CL (3.16 mgF-/g) at 2 h. The presence of co-ions such as bicarbonate and carbonate greatly affected the fluoride adsorption from water. Characterization experiments indicated the successful chelation between mixed rare earths and chitosan. The possible fluoride adsorption mechanism of CR was explained by a chemical reaction.

  15. Fluoride Adsorption by Pumice from Aqueous Solutions

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    Amir Hossein Mahvi

    2012-01-01

    Full Text Available Drinking water provides many vital elements for the human body, but the presence of some dissolved elements more than permissible concentration can endanger human health. Among the dissolved elements in drinking water, fluoride is noticeable, because both the very low or very high concentrations have adverse health impacts such as dental caries. Therefore, fluoride concentration should be kept in acceptable levels. In this study Pumice was used for fluoride removal. It was found that Fluoride sorption kinetic was fitted by pseudo-second-order model. The maximum sorption capacity of Pumice was found to be 13.51 mg/g at laboratory temperature (24°C. Maximum sorption study occurred at pH= 3. Results of Isotherm showed the fluoride sorption has been well fitted with Freundlich isotherm model. This study has demonstrated that Pumice can be used as effective adsorbents for fluoride removal from aqueous solutions. The adsorbent prepared in this study was cheap and efficient in removal of fluoride than other adsorbents.

  16. FLUORIDE REMOVAL BY ADSORPTION ON THERMALLY ...

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    is strong correlation between fluoride removal capacity and gibbsite content of the soil. From this .... obtained from market were tested in the same experiments. The soil ... prepared from this stock solution by dilution with distilled water. In order ...

  17. Effect of piezoelectric material on hydrogen adsorption

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    Li, Xuan [Department of Materials Science and Engineering, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49931 (United States); Civil and Environmental Engineering School, University of Science and Technology Beijing, 30 Xueyuan Road, Haidian District, Beijing, 100083 (China); Hwang, Jiann-Yang; Shi, Shangzhao; Sun, Xiang; Zhang, Zheng [Department of Materials Science and Engineering, Michigan Technological University, 1400 Townsend Drive, Houghton, MI, 49931 (United States)

    2010-09-15

    In hydrogen storage applications, the primary issue for physisorption of hydrogen onto solid-state materials is the weak interaction force between hydrogen molecules and the adsorbents. It is found that enhanced adsorption can be obtained under an external electric field, because it appears the electric field increases the hydrogen adsorption energy. Experiments were carried out to determine hydrogen adsorption on activated carbon using the piezoelectric material PMN-PT as the charge supplier under hydrogen pressure. Results indicate that more than 20% hydrogen adsorption enhancement was obtained. Parameters related to hydrogen adsorption enhancement include the amount of the charge and temperature. Higher voltage and lower temperature promote the increase of adsorption capacity but room temperature results are very encouraging. (author)

  18. Hydrogen fluoride overtone technology: Status review

    Science.gov (United States)

    Duncan, William A.; Patterson, Stanley P.; Graves, Bruce R.; Holloman, Miles E.; Sollee, Jeffrey L.

    The hydrogen fluoride (HF) overtone chemical laser concept is being developed as a shorter wavelength alternative to the well known HF fundamental chemical laser to achieve higher brightness space-based laser platforms. This paper provides a brief review of the overtone experimental data base and then concentrates on the design of versatile gain generator hardware for optimizing the Hypersonic Low-Temperature (HYLTE) nozzle concept for HF overtone laser performance. The paper also describes a recent high power demonstration of overtone lasing on a scalable gain generator device that is directly traceable to a space-based laser weapon, utilizing uncooled resonator optics.

  19. A Review on Adsorption of Fluoride from Aqueous Solution

    Science.gov (United States)

    Habuda-Stanić, Mirna; Ergović Ravančić, Maja; Flanagan, Andrew

    2014-01-01

    Fluoride is one of the anionic contaminants which is found in excess in surface or groundwater because of geochemical reactions or anthropogenic activities such as the disposal of industrial wastewaters. Among various methods used for defluoridation of water such as coagulation, precipitation, membrane processes, electrolytic treatment, ion-exchange, the adsorption process is widely used. It offers satisfactory results and seems to be a more attractive method for the removal of fluoride in terms of cost, simplicity of design and operation. Various conventional and non-conventional adsorbents have been assessed for the removal of fluoride from water. In this review, a list of various adsorbents (oxides and hydroxides, biosorbents, geomaterials, carbonaceous materials and industrial products and by-products) and its modifications from literature are surveyed and their adsorption capacities under various conditions are compared. The effect of other impurities on fluoride removal has also been discussed. This survey showed that various adsorbents, especially binary and trimetal oxides and hydroxides, have good potential for the fluoride removal from aquatic environments. PMID:28788194

  20. Chemical Emergency Preparedness and Prevention Advisory: Hydrogen Fluoride

    Science.gov (United States)

    This advisory recommends ways Local Emergency Planning Committees (LEPCs) and chemical facilities can reduce risks posed by the presence of hydrogen fluoride (HF), a strong inorganic acid used to manufacture CFCs, in their communities.

  1. Effects of long term exposure to hydrogen fluoride on grapevines

    Energy Technology Data Exchange (ETDEWEB)

    Murray, F.

    1984-01-01

    Grapevines Vitis vinifera L. Shiraz were exposed to hydrogen fluoride in open-top chambers for 189 days at mean atmospheric fluoride concentrations of 0.27, 0.17 or 0.07 ..mu..g HFm/sup -3/. Grapevines growing under ambient conditions outside the chambers were exposed to a mean atmospheric fluoride concentration of 0.08 ..mu..g HFm/sup -3/. The maximum leaf fluoride concentrations associated with these treatments were 62, 27, 9 and 15 ..mu..g Fg/sup -1/, respectively. Foliar necrosis was first observed on grapevines exposed to 0.27 and 0.17 ..mu..g HFm/sup -3/ after 83 and 99 days, respectively. Exposure to fluoride increased the fluoride content of berries and peduncles, and reduced leaf chlorophyll a and total chlorophyll concentration at both mid-season and harvest. Exposure to 0.17 ..mu..g HF m/sup -3/ was associated with higher total acid content of grapes than other treatments. Fluoride had no significant effect on bunch weight, number of bunches, grape yield, grape water or potential alcohol content, leaf chlorophyll b or leaf protein concentration. The high accumulation of fluoride in peduncles, but low fluoride accumulation in berries, suggests that the peduncle acts to block the translocation of fluoride from sites of uptake to the fruit. 42 references, 1 figure, 5 tables.

  2. Selective Adsorption of Sodium Aluminum Fluoride Salts from Molten Aluminum

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    Leonard S. Aubrey; Christine A. Boyle; Eddie M. Williams; David H. DeYoung; Dawid D. Smith; Feng Chi

    2007-08-16

    Aluminum is produced in electrolytic reduction cells where alumina feedstock is dissolved in molten cryolite (sodium aluminum fluoride) along with aluminum and calcium fluorides. The dissolved alumina is then reduced by electrolysis and the molten aluminum separates to the bottom of the cell. The reduction cell is periodically tapped to remove the molten aluminum. During the tapping process, some of the molten electrolyte (commonly referred as “bath” in the aluminum industry) is carried over with the molten aluminum and into the transfer crucible. The carryover of molten bath into the holding furnace can create significant operational problems in aluminum cast houses. Bath carryover can result in several problems. The most troublesome problem is sodium and calcium pickup in magnesium-bearing alloys. Magnesium alloying additions can result in Mg-Na and Mg-Ca exchange reactions with the molten bath, which results in the undesirable pickup of elemental sodium and calcium. This final report presents the findings of a project to evaluate removal of molten bath using a new and novel micro-porous filter media. The theory of selective adsorption or removal is based on interfacial surface energy differences of molten aluminum and bath on the micro-porous filter structure. This report describes the theory of the selective adsorption-filtration process, the development of suitable micro-porous filter media, and the operational results obtained with a micro-porous bed filtration system. The micro-porous filter media was found to very effectively remove molten sodium aluminum fluoride bath by the selective adsorption-filtration mechanism.

  3. Hydrogen Fluoride in High-mass Star-forming Regions

    NARCIS (Netherlands)

    Emprechtinger, M.; Monje, R. R.; van der Tak, F. F. S.; van der Wiel, M. H. D.; Lis, D. C.; Neufeld, D.; Phillips, T. G.; Ceccarelli, C.

    2012-01-01

    Hydrogen fluoride (HF) has been established to be an excellent tracer of molecular hydrogen in diffuse clouds. In denser environments, however, the HF abundance has been shown to be approximately two orders of magnitude lower. We present Herschel/HIFI observations of HF J = 1-0 toward two high-mass

  4. Fluoride adsorption on goethite in relation to different types of surface sites

    NARCIS (Netherlands)

    Hiemstra, T.; Riemsdijk, van W.H.

    2000-01-01

    Metal (hydr)oxides have different types of surface groups. Fluoride ions have been used as a probe to assess the number of surface sites. We have studied the F− adsorption on goethite by measuring the F− and H interaction and F− adsorption isotherms. Fluoride ions exchange against singly coordinated

  5. 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)

  6. Reactivity of aminodeoxyalditols and derivatives in hydrogen fluoride

    DEFF Research Database (Denmark)

    Norrild, Jens Chr.

    Reactions of a series of aminodeoxy-pentitols and -hexitols in anhydrous hydrogen fluoride with formic acid as catalyst gave the corresponding 2,5 and 3,6-anhydro-aminodeoxyhexitols respectively in yields of more than 95%. In the analogous reaction of 3-amino-3-deoxy-D-altritol a dianhydride......-closure was obstructed, were treated with hydrogen fluoride in the presence of a carboxylic acid catalyst. The products from these reactions, including 2,6-anhydrides, were assigned. In case of 1-amino-1,6-dideoxy- or 1-benzylamino-1,3,6-trideoxy-hexitols very efficient and regioselective conversions...... and treated with anhydrous hydrogen fluoride. Very stereo- and regioselective reactions to the C-2 inverted 2,5-anhydrides were observed in yields of more than 80%. The reactions proceed via 1,2-fused 2-trifluoromethyl-oxazolinium ions which react by an intramolecular attack by HO-5 at C-2 forming a five...

  7. Characterization and adsorption properties of a lanthanum-loaded magnetic cationic hydrogel composite for fluoride removal.

    Science.gov (United States)

    Dong, Shuoxun; Wang, Yili

    2016-01-01

    In this study, a novel lanthanum-loaded magnetic cationic hydrogel (MCH-La) was synthesized for fluoride adsorption from drinking water. The adsorption kinetics, isotherms, and effects of pH and co-existing anions on fluoride uptake by MCH-La were evaluated. FTIR, Raman and XPS were used to analyze the fluoride adsorption mechanism of MCH-La. Results showed that MCH-La had positive zeta potential values of 23.6-8.0 mV at pH 3.0-11.0, with the magnitude of saturation magnetization up to 10.3 emu/g. The fluoride adsorption kinetics by MCH-La fitted well with the fractal-like-pseudo-second-order model, and the adsorption capacity reached 93% of the ultimate adsorption capacity within the first 10 min. The maximum fluoride adsorption capacity for MCH-La was 136.78 mg F(-)/g at an equilibrium fluoride concentration of 29.3 mg/L and pH 7.0. Equilibrium adsorption data showed that the Sips model was more suitable than the Langmuir and Freundlich models. MCH-La still had more than 100 mg of F(-)/g adsorption capacity at a strongly alkaline solution (pH > 10). The adsorption process was highly pH-dependent, and the optimal adsorption was attained at pH 2.8-4.0, corresponding to ligand exchange, electrostatic interactions, and Lewis acid-base interactions. With the exception of both anions of HCO3(-) and SiO4(4-), Cl(-), NO3(-), and SO4(2-) did not evidently prevent fluoride removal by MCH-La at their real concentrations in natural groundwater. The fluoride adsorption capacity of the regenerated MCH-La approached 70% of the fresh MCH-La from the second to fifth recycles. FTIR and Raman spectra revealed that C-O and CO functional groups on MCH contributed to the fluoride adsorption, this finding was also confirmed by the XPS F 1s spectra. Deconvolution of C 1s spectra before and after fluoride adsorption indicated that the carboxyl, anhydride, and phenol groups of MCH were involved in the fluoride removal.

  8. Chitosan-praseodymium complex for adsorption of fluoride ions from water

    Institute of Scientific and Technical Information of China (English)

    Eny Kusrini; Nofrijon Sofyan; Nyoman Suwartha; Gefin Yesya; Cindy Rianti Priadi

    2015-01-01

    Engineering of chitosan by praseodymium has been investigated to improve the adsorption properties as well as physical characteristics of chitosan. Modification of chitosan changes the original properties of chitosan so that it can be more suitable for ad-sorption of fluoride ions. In this study, chitosan-praseodymium (Chi-Pr) was synthesized by impregnation method. The Chi-Pr com-plex was characterized by scanning electron microscopic-energy dispersive X-ray spectroscopy (SEM-EDX), Fourier transform in-frared (FTIR) and employed as an adsorbent for removal of fluorides ions from water in the batch system. The variables such as con-tact time, concentration of Pr, adsorbent dose, initial concentration of fluoride ions, and competitor anions were studied. The adsorp-tion efficiency of fluoride ions (η) with increasing Pr loading into chitosan (5 wt.%, 10 wt.%, 15 wt.%, 20 wt.% and 25 wt.%) were 35.5%, 56.1%, 72.0%, 68.5% and 62.5%, respectively. The Chi-Pr (15 wt.%) complex had the highest fluoride removal efficiency (72.0%). The experimental data fitted well to the Langmuir isotherm with maximum adsorption capacity (qmax) of 15.87 mg/g and an equilibrium constant (kL) of 0.15 mg. Kinetic study revealed that the adsorption of fluoride ions from water followed pseudo-second-order model with a maximum adsorption capacity (q2) of 8.20 mg/g and a rate constant (k2) of 0.01 g/mg·min. Ad-sorption efficiency of fluoride ions in the simulated drinking water was diminished with the changes in pH levels. The presence of Pr3+in chitosan increased chitosan's performance as an adsorbent for adsorption of fluoride ions.

  9. Adsorption of Sulfate and Fluoride in Relation to Some Surface Chemical Properties of Oxisols

    Institute of Scientific and Technical Information of China (English)

    ZHANGGANG-YA; ZHANGXIAO-NIAN; 等

    1991-01-01

    In the present work,the adsorption of sulfate and fluoride by two oxisols was studied,and during the adsorption OH- released from soils were measured and the change in surface charge carried by one of the soils after the adsorption of fluoride was examined.The results show that the adsorption of sulfate by oxisols and the release of OH- from oxisols both increased with the increase of sulfate added at a constant pH,but decreased when pH became higher gradually.The adsorption and release both decreased markedly after removal of iron oxide.The ratio of OH- to SO42- for Fe-removed soils decreased to 15-34% of the original soils.These results suggest that iron oxide was the chief carrier of hydroxyl proups capable of ligand exchange with sulfate in oxisols. Compared with sulfate,however,the amount of fluoride adsorbed,OH- released during the adsorption of fluoride and the ratio of OH- to F- were much larger.The effect of iron oxide on the adsorption of fluoride by oxisols was smaller than that on the adsorption of sulfate.The ratios of OH- to F- for an oxisol from Brazil were 0.62 and 0.48 respectively before and after removal of free iron oxides.This implied that iron oxide only provided a small amount of exchangeable hydroxyl groups capable of ligand exchange with fluoride in oxisol.The research results indicate that among the factors inducing the changes in some properties of oxisols after adsorption of fluoride,the role became less important in the sequence of the release of OH-> the increase of negative charge> the decrease of positive charge.

  10. HYDROGEN BONDING IN POLYMERIC ADSORBENTS BASED ADSORPTION AND SEPARATION

    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等

    2000-01-01

    After a concise introduction of hydrogen bonding effects in solute-solute and solute-solvent bonding,the design of polymeric adsorbents based on hydrogen bonding ,selectivity in adsorption through hydrogen bonding,and characterization of hydrogen bonding in adsorption and separation were reviewed with 28 references.

  11. Removal of fluoride ions from water by adsorption onto carbonaceous materials produced from coffee grounds.

    Science.gov (United States)

    Ogata, Fumihiko; Tominaga, Hisato; Yabutani, Hitoshi; Kawasaki, Naohito

    2011-01-01

    Carbonaceous material for the removal of fluoride ions from water was prepared from coffee grounds (CGs) by calcination and subsequent HCl treatment. The characteristics of the CGs, including the surface area, mean pore diameter, pore volume, and surface functional groups were determined, and the morphological characteristics were evaluated using scanning electron microscopy. The adsorption isotherms, saturated amount of fluoride ions adsorbed, and the effect of contact time and temperature on the adsorption of fluoride ions were investigated for a sample of tap water. The specific surface area of CG calcined at 600° (CG600) was larger than that of CGs calcined at 400, 800, and 1000°. Phenolic, lactonic, and carboxyl groups were detected on the CG600 surface. The adsorption capacity of the carbonized CGs for fluoride was ranked in the order CG400 water.

  12. Modification of carbon derived from Sargassum sp. by lanthanum for enhanced adsorption of fluoride.

    Science.gov (United States)

    Yu, Yang; Wang, Chenghong; Guo, Xue; Paul Chen, J

    2015-03-01

    Excessive fluoride in water causes serious environmental issues and adverse impacts on human health. In this study, an innovative lanthanum-modified carbon (LMC) adsorbent rooted in Sargassum sp. was developed for fluoride removal. Excellent removal efficiency was observed over a wide pH range of 3-9. Almost 90% of fluoride adsorption occurred within the first 1h; the equilibrium was established within 4h. The maximum adsorption capacity of LMC could reach 94.34 mg/g at neutral pH, much higher than many commercial adsorbents. Although the presence of such competitive anions as SiO3(2-), SO4(2-), HCO3(-), PO4(3-) and AsO3(-) had certain interference on fluoride uptake, it was noticed that there was no significant impact in the presence of humic acid. Furthermore, according to the instrumental analysis, the fluoride removal was majorly controlled by outer-sphere complex adsorption, while electrostatic attraction and ion exchange mechanisms could also be observed in the fluoride adsorption process. The findings from this study suggest that our adsorbent may have a great potential in industrial applications. Copyright © 2014 Elsevier Inc. All rights reserved.

  13. Adsorption of fluoride to UiO-66-NH2 in water: Stability, kinetic, isotherm and thermodynamic studies.

    Science.gov (United States)

    Lin, Kun-Yi Andrew; Liu, Yu-Ting; Chen, Shen-Yi

    2016-01-01

    To provide safe drinking water, fluoride in water must be removed and adsorption processes appear to be the most widely used method. Metal organic frameworks (MOFs) represent a new class of adsorbents that have been used in various adsorption applications. To study the adsorption mechanism of fluoride to MOFs in water and obtain related adsorption parameters, we synthesized a zirconium-based MOF with a primary amine group on its ligand, named UiO-66-NH2. The kinetics, adsorption isotherm and thermodynamics of fluoride adsorption to UiO-66-NH2 were investigated. The crystalline structure of UiO-66-NH2 remained intact and the local structure of zirconium in UiO-66-NH2 did not change significantly after being exposed to fluoride. The kinetics of the fluoride adsorption in UiO-66-NH2 could be well represented by the pseudo second order rate law. The enthalpy of the adsorption indicates that the F(-) adsorption to UiO-66-NH2 was classified as a physical adsorption. However, the comparison between the adsorption capacities of UiO-66-NH2 and UiO-66 suggests that the fluoride adsorption to UiO-66-NH2 might primarily involve a strong interaction between F(-) and the metal site. The fluoride adsorption capacity of UiO-66-NH2 was found to decrease when pH>7. While the presence of chloride/bromide ions did not noticeably change the adsorption capacity of UiO-66-NH2, the ionic surfactants slightly affected the adsorption capacity of UiO-66-NH2. These findings provide insights to further optimize the adsorption process for removal of fluoride using zirconium-based MOFs.

  14. 高氟土壤的氟动力学吸附试验研究%Experiment on Fluoride Kinetics Adsorption of High Fluoride Soils

    Institute of Scientific and Technical Information of China (English)

    段江飞; 刘浩; 时孟杰

    2014-01-01

    通过室内水土试验,研究山东高密高氟地区的土壤对氟的动力学吸附特性,并用典型的低氟土试验进行对比。从化学动力学的角度讨论高氟土壤对氟的吸附行为。高氟土壤对氟的吸附有其特殊性;高氟土壤对氟的吸附分为快、慢两个阶段;羟基是影响氟吸附的重要因素。%Through indoor soil test,the article is based on strudies fluorine kinetics adsorption of soils in high density flu-oride region of Shandong Province and comparing by low fluoride soil experiment.It discusses the way of Fluoride adsorp-tion by high fluoride soils from the point of chemical kinetics.The results show that fluoride adsorption by high fluoride soils has its particularity;the tendency of fluoride adsorption is faster at the first stage and slower at the second stage;Hydroxyl is one of the important factors to affect the fluoride adsorption.

  15. Taguchi design and equilibrium modeling for fluoride adsorption on cerium loaded cellulose nanocomposite bead.

    Science.gov (United States)

    Santra, Dhiman; Joarder, Rajib; Sarkar, Mitali

    2014-10-13

    The cooperative influence of operational variables for fluoride adsorption on cerium loaded cellulose nanocomposite bead (CCNB) was assessed using Taguchi design tool. The percentage contribution of each operational variable was determined. The solution pH, with a maximum contribution of 80.78%, indicates its highest influence on the response, the adsorption percent of fluoride. The quality and validity of the experimental design were assessed from ANOVA and subsequently by the confirmation experiment. The equilibrium adsorption data showed that the Temkin isotherm is the most suited one compared to the Langmuir and Freundlich model. It is found that almost 90% adsorbed fluoride can be eluted with 0.01 (N) NaOH and the regenerated bead can successively be reused for at least three times. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. Removal of fluoride in aqueous solution by adsorption on acid activated water treatment sludge

    Science.gov (United States)

    Vinitnantharat, Soydoa; Kositchaiyong, Sriwilai; Chiarakorn, Siriluk

    2010-06-01

    This paper reports the use of a pellet of adsorbent made from water treatment sludge (S) and acid activated water treatment sludge (SH) for removal of fluoride in the batch equilibration technique. The influence of pH, adsorbent dosage, temperature and effect of other ions were employed to find out the feasibility of acid activated adsorbent to remove fluoride to the permissible concentration of 0.7 mg/L. The results from the adsorption isotherm followed both Langmuir and Freundlich models and the highest fluoride removal was found for adsorbent activated with acetic acid at 2.0 mol/L. The optimum adsorbent dosage was found at 40 g/L, 0.01 mol/L acid activated adsorbent which was able to adsorb fluoride from 10 down to 0.11 mg/L. The adsorption capacity was decreased when the temperature increased. This revealed that the adsorption of fluoride on SH was exothermic. In the presence of nitrate and carbonate ions in the aqueous solution, fluoride removal efficiency of SH decreased from 94.4% to 86.6% and 90.8%, respectively. However, there is no significant effect in the presence of sulfate and chloride ions.

  17. Fluoride removal by calcite: evidence for fluorite precipitation and surface adsorption.

    Science.gov (United States)

    Turner, Brett D; Binning, Philip; Stipp, S L S

    2005-12-15

    Fluoride contamination of groundwater, both anthropogenic and natural, is a major problem worldwide. In this study, fluoride removal by crushed limestone (99% pure calcite) was investigated by batch studies and surface-sensitive techniques from solutions with fluoride concentrations from 150 micromol/L (3 mg/L) to 110 mM (approximately 2100 mg/L). Surface-sensitive techniques, including atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS) as well as zeta potential measurements, confirm that, in addition to precipitation reactions, adsorption of fluoride also occurs. Results indicate that fluoride adsorption occurs immediately over the entire calcite surface with fluorite precipitating at step edges and kinks, where dissolved Ca2+ concentration is highest. The PHREEQ geochemical model was applied to the observed data and indicates that existing models, especially at low fluoride concentrations and high pH (>7.5) are not equipped to describe this complex system, largely because the PHREEQ model includes only precipitation reactions, whereas a combination of adsorption and precipitation parameters are required.

  18. A fluoride release-adsorption-release system applied to fluoride-releasing restorative materials.

    Science.gov (United States)

    Suljak, J P; Hatibovic-Kofman, S

    1996-09-01

    This investigation compared the initial fluoride release and release following refluoridation of three resin-modified glass-ionomer cements (Photac-Fil Applicap, Vitremer, and Fuji II LC) and a new polyacid-modified resin composite material (Dyract). After daily flouride release was measured for 8 days, specimens were refluoridated in 1,000-ppm solutions of fluoride ion for 10 minutes and fluoride release was measured for 5 days. Two further 5-day refluoridation-release periods were carried out. All materials released fluoride initially. Photac released the most; Dyract released the least. Initial release was greatest over the first few days. All materials released significantly more fluoride for 24 to 48 hours after refluoridation. Less fluoride was released with each successive refluoridation for the three glass-ionomer cements. The release from the Dyract compomer remained at a comparatively constant and significantly lower level following each refluoridation.

  19. Effect of hydrogen fluoride on two pigments in coleus

    Energy Technology Data Exchange (ETDEWEB)

    Lamprecht, W.O. Jr.; Powell, R.D.

    Coleus blumei Benth. Cv. 12th Man was fumigated with hydrogen fluoride gas. The treatment caused the development of lesions which originally involved the mesophyll but spread to and eventually included the epidermis. An anthocyanin, cyanidin-3,5-diglucoside acylated with p-coumaric acid, was destroyed and it was postulated that the flavanonol, dihydrokaempferol, was converted to the flavone, apigenin. The anthocyanin destruction and pigment conversion occurred following membrane injury and mixing of the cellular constituents. 17 references, 1 figure, 1 table.

  20. Advanced nozzle characterization for hydrogen fluoride overtone chemical lasers

    Science.gov (United States)

    Duncan, William A.; Patterson, Stanley P.; Graves, Bruce R.; Sollee, Jeffrey L.; Yonehara, Gordon N.; Dering, John P.

    1992-07-01

    The parametric characterization and optimization of the hypersonic, low-temperature (HYLTE) nozzle concept for the hydrogen fluoride (HF) overtone and HF fundamental performance are reviewed. The HF fundamental space-based laser for weapons systems is considered to be more mature, nearer term potential application than the overtone. Emphasis is placed on the Task 3 advanced gain generator technology configurations (AGGTC) aimed at a thorough characterization in the fundamental regime. The experiments were based on advanced multilayer dielectric coatings on uncooled silicon substrates. It is concluded that the Task 3 AGGTC hardware functioned quite well in optimizing the performance of the HYLTE nozzle concept.

  1. Hydrogen Adsorption on Pt, Rh and Pt-Rh Electrodes

    Institute of Scientific and Technical Information of China (English)

    贾梦秋; A.M.Meretskyi

    2005-01-01

    The hydrogen adsorption on Pt-Rh alloys in sulfuric acid aqueous solutions was studied by the method of cathode pulses. Hydrogen adsorption on the electrode with all ratio of alloy components (ωRh = 0-100%) is well described by the Temkin logarithmic isotherm. The surface coverage by adsorbed hydrogen at the same potential is decreased with increasing content of rhodium in the system. A linear dependence of adsorption peak potential on the alloy compositions in the case of weakly bonded adsorbed hydrogen is established. Hydrogen adsorption heat as a function of surface coverage for Pt-Rh-electrodes was obtained. The shape of the current-potential curve and position of the weakly bonded hydrogen adsorption on the potential scale are all related to alloy compositions, thus can serve as the basis for the determination surface composition of allovs.

  2. Glycine hydrogen fluoride: Remarkable hydrogen bonding in the dimeric glycine glycinium cation

    Science.gov (United States)

    Fleck, M.; Ghazaryan, V. V.; Petrosyan, A. M.

    2010-12-01

    Crystals of glycine hydrogen fluoride (Gly·HF) were prepared from an aqueous solution containing stoichiometric quantities of the components. The crystal structure of Gly·HF was determined, IR and Raman spectra were registered and are discussed. Gly·HF crystallizes in the orthorhombic space group Pbca with Z = 32. The most remarkable feature of the structure is the existence of symmetric dimeric glycine-glycinium cations with short hydrogen bonds (O⋯O distance of 2.446 Å), charge-counterbalanced by hydrogen bifluoride (F sbnd H⋯F) - anions - in addition to the expected glycinium cations and fluoride anions. These results were compared with previously published data on crystals grown in the system glycine-HF-H 2O.

  3. Effect of Magnesium Fluoride on Hydrogenation Properties of Magnesium Hydride

    Directory of Open Access Journals (Sweden)

    Pragya Jain

    2015-11-01

    Full Text Available A cost effective catalyst is of great importance for consideration of MgH2 as potential hydrogen storage material. In this regard, we investigated the catalytic role of alkaline metal fluoride on the hydrogen storage behavior of MgH2. Samples were synthesized by admixing 5 mol % MgF2 into MgH2 powder using planetary ball mill. Hydrogenation measurements made at 335 °C showed that in comparison to only 70% absorption by pure MgH2, catalyzed material absorbed 92% of theoretical capacity in less than 20 min and desorbed completely in almost the same time. Sorption studies done at lower temperatures revealed that complete absorption at temperature as low as 145 °C is possible. This is due to uniform distribution of MgF2 nano particles within the MgH2 powder. X-ray diffraction patterns also showed the presence of stable MgF2 phase that does not decompose upon hydrogen absorption-desorption. Cyclic measurements done at 310 °C showed negligible loss in the overall storage capacity with cycling. These results reveal that the presence of the chemically inert and stable MgF2 phase is responsible for good reversible characteristic and improved kinetics.

  4. 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.

  5. Hydrogen desorption from hydrogen fluoride and remote hydrogen plasma cleaned silicon carbide (0001) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    King, Sean W., E-mail: sean.king@intel.com; Tanaka, Satoru; Davis, Robert F. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Nemanich, Robert J. [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695 (United States)

    2015-09-15

    Due to the extreme chemical inertness of silicon carbide (SiC), in-situ thermal desorption is commonly utilized as a means to remove surface contamination prior to initiating critical semiconductor processing steps such as epitaxy, gate dielectric formation, and contact metallization. In-situ thermal desorption and silicon sublimation has also recently become a popular method for epitaxial growth of mono and few layer graphene. Accordingly, numerous thermal desorption experiments of various processed silicon carbide surfaces have been performed, but have ignored the presence of hydrogen, which is ubiquitous throughout semiconductor processing. In this regard, the authors have performed a combined temperature programmed desorption (TPD) and x-ray photoelectron spectroscopy (XPS) investigation of the desorption of molecular hydrogen (H{sub 2}) and various other oxygen, carbon, and fluorine related species from ex-situ aqueous hydrogen fluoride (HF) and in-situ remote hydrogen plasma cleaned 6H-SiC (0001) surfaces. Using XPS, the authors observed that temperatures on the order of 700–1000 °C are needed to fully desorb C-H, C-O and Si-O species from these surfaces. However, using TPD, the authors observed H{sub 2} desorption at both lower temperatures (200–550 °C) as well as higher temperatures (>700 °C). The low temperature H{sub 2} desorption was deconvoluted into multiple desorption states that, based on similarities to H{sub 2} desorption from Si (111), were attributed to silicon mono, di, and trihydride surface species as well as hydrogen trapped by subsurface defects, steps, or dopants. The higher temperature H{sub 2} desorption was similarly attributed to H{sub 2} evolved from surface O-H groups at ∼750 °C as well as the liberation of H{sub 2} during Si-O desorption at temperatures >800 °C. These results indicate that while ex-situ aqueous HF processed 6H-SiC (0001) surfaces annealed at <700 °C remain terminated by some surface C–O and

  6. Effect of strong acids on red mud structural and fluoride adsorption properties.

    Science.gov (United States)

    Liang, Wentao; Couperthwaite, Sara J; Kaur, Gurkiran; Yan, Cheng; Johnstone, Dean W; Millar, Graeme J

    2014-06-01

    The removal of fluoride using red mud has been improved by acidifying red mud with hydrochloric, nitric and sulphuric acid. The acidification of red mud causes sodalite and cancrinite phases to dissociate, confirmed by the release of sodium and aluminium into solution as well as the disappearance of sodalite bands and peaks in infrared and X-ray diffraction data. The dissolution of these mineral phases increases the amount of available iron and aluminium oxide/hydroxide sites that are accessible for the adsorption of fluoride. However, concentrated acids have a negative effect on adsorption due to the dissolution of these iron and aluminium oxide/hydroxide sites. The removal of fluoride is dependent on the charge of iron and aluminium oxide/hydroxides on the surface of red mud. Acidifying red mud with hydrochloric, nitric and sulphuric acid resulted in surface sites of the form ≡SOH2(+) and ≡SOH. Optimum removal is obtained when the majority of surface sites are in the form ≡SOH2(+) as the substitution of a fluoride ion does not cause a significant increase in pH. This investigation shows the importance of having a low and consistent pH for the removal of fluoride from aqueous solutions using red mud.

  7. 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...

  8. Hydrogen adsorption on sulphur-doped SiC nanotubes

    Science.gov (United States)

    Sevak Singh, Ram

    2016-07-01

    Hydrogen (H2) is an energy carrier and clean fuel that can be used for a broad range of applications that include fuel cell vehicles. Therefore, development of materials for hydrogen storage is demanded. Nanotubes, in this context, are appropriate materials. Recently, silicon carbide nanotube (SiCNTs) have been predicted as potential nanomaterials for hydrogen storage, and atomic doping into the nanotubes improves the H2 adsorption. Here, we report H2 adsorption properties of sulphur-doped (S-doped) SiCNTs using first-principles calculations based on density functional theory. The H2 adsorption properties are investigated by calculations of energy band structures, density of states (DOS), adsorption energy and Mulliken charge population analysis. Our findings show that, compared to the intrinsic SiCNT, S-doped SiCNT is more sensitive to H2 adsorption. H2 gas adsorption on S-doped C-sites of SiCNT brings about significant modulation of the electronic structure of the nanotube, which results in charge transfer from the nanotube to the gas, and dipole-dipole interactions cause chemisorptions of hydrogen. However, in the case of H2 gas adsorption on S-doped Si-sites of the nanotube, lesser charge transfer from the nanotube to the gas results in physisorptions of the gas. The efficient hydrogen sensing properties of S-doped SiCNTs, studied here, may have potential for its practical realization for hydrogen storage application.

  9. HYDROGEN FLUORIDE IN HIGH-MASS STAR-FORMING REGIONS

    Energy Technology Data Exchange (ETDEWEB)

    Emprechtinger, M.; Monje, R. R.; Lis, D. C.; Phillips, T. G. [California Institute of Technology, Cahill Center for Astronomy and Astrophysics 301-17, Pasadena, CA 91125 (United States); Van der Tak, F. F. S.; Van der Wiel, M. H. D. [SRON Netherlands Institute for Space Research, NL-9747 AD Groningen (Netherlands); Neufeld, D. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Ceccarelli, C., E-mail: emprecht@caltech.edu [UJF-Grenoble 1/CNRS-INSU, Institut de Planetologie et d' Astrophysique de Grenoble (IPAG) UMR 5274, F-38041 Grenoble (France)

    2012-09-10

    Hydrogen fluoride (HF) has been established to be an excellent tracer of molecular hydrogen in diffuse clouds. In denser environments, however, the HF abundance has been shown to be approximately two orders of magnitude lower. We present Herschel/HIFI observations of HF J = 1-0 toward two high-mass star formation sites, NGC 6334 I and AFGL 2591. In NGC 6334 I the HF line is seen in absorption in foreground clouds and the source itself, while in AFGL 2591 HF is partially in emission. We find an HF abundance with respect to H{sub 2} of 1.5 Multiplication-Sign 10{sup -8} in the diffuse foreground clouds, whereas in the denser parts of NGC 6334 I we derive a lower limit on the HF abundance of 5 Multiplication-Sign 10{sup -10}. Lower HF abundances in dense clouds are most likely caused by freezeout of HF molecules onto dust grains in high-density gas. In AFGL 2591, the view of the hot core is obstructed by absorption in the massive outflow, in which HF is also very abundant (3.6 Multiplication-Sign 10{sup -8}) due to the desorption by sputtering. These observations provide further evidence that the chemistry of interstellar fluorine is controlled by freezeout onto gas grains.

  10. Hydrogen Fluoride in High-Mass Star-forming Regions

    CERN Document Server

    Emprechtinger, Martin; van der Tak, Floris F S; van der Wiel, Matthijs H D; Lis, Dariusz C; Neufeld, David; Phillips, Thomas G; Ceccarelli, Cecilia

    2012-01-01

    Hydrogen fluoride has been established to be an excellent tracer of molecular hydrogen in diffuse clouds. In denser environments, however, the HF abundance has been shown to be approximately two orders of magnitude lower. We present Herschel/HIFI observations of HF J=1-0 toward two high-mass star formation sites, NGC6334 I and AFGL 2591. In NGC6334 I the HF line is seen in absorption in foreground clouds and the source itself, while in AFGL 2591 HF is partially in emission. We find an HF abundance with respect to H2 of 1.5e-8 in the diffuse foreground clouds, whereas in the denser parts of NGC6334 I, we derive a lower limit on the HF abundance of 5e-10. Lower HF abundances in dense clouds are most likely caused by freeze out of HF molecules onto dust grains in high-density gas. In AFGL 2591, the view of the hot core is obstructed by absorption in the massive outflow, in which HF is also very abundant 3.6e-8) due to the desorption by sputtering. These observations provide further evidence that the chemistry of...

  11. Impact of supercritical adsorption mechanism on research of hydrogen carrier

    Institute of Scientific and Technical Information of China (English)

    SUN Yan; ZHOU Li; SU Wei; ZHOU YaPing

    2007-01-01

    Hydrogen storage receives the worldwide attention due to its importance in sustainable energy and the solution of greenhouse effect. Adsorption provides an efficient way to compress gases and, therefore,has been applied to the development of hydrogen storage technology. However, hydrogen is a supercritical gas at the temperature of engineering interest and follows a different adsorption mechanism compared to the sub-critical gases. The present work shows why only monolayer coverage mechanism functions at above-critical temperatures and what consequences will result in the application study.Although there are pros and cons to this point of view, understanding the adsorption mechanism is, indeed, essential for the research of hydrogen storage method since it claims that any storage material based on adsorption will not satisfy the practical need of on board storage no matter how novel the material is.

  12. A biocompatible and novelly-defined Al-HAP adsorption membrane for highly effective removal of fluoride from drinking water.

    Science.gov (United States)

    He, Junyong; Chen, Kai; Cai, Xingguo; Li, Yulian; Wang, Chengming; Zhang, Kaisheng; Jin, Zhen; Meng, Fanli; Wang, Xuguang; Kong, Lingtao; Liu, Jinhuai

    2017-03-15

    A biocompatible and novelly-defined adsorption membrane for rapid removal of fluoride was prepared. Both adsorption and membrane techniques were used in this research. Al(OH)3 nanoparticles modified hydroxyapatite (Al-HAP) nanowires were developed and made into Al-HAP membrane. The adsorption data of Al-HAP adsorbent could be well described by Freundlich isotherm model while the adsorption kinetic followed pseudo-second-order model. The maximum of adsorption capacity was 93.84mg/g when the fluoride concentration was 200mg/L. The adsorption mechanism was anion exchanges and electrostatic interactions. The contribution rates of HAP nanowires and Al(OH)3 nanoparticles in fluoride removal were 36.70% and 63.30%, respectively. The fixed-bed column test demonstrate that the Al-HAP was biocompatible and in a good stability during the process of water treatment. The fluoride removal abilities of Al-HAP membrane with 0.3mm thickness could reach 1568L/m(2) when fluoride concentrations were 5mg/L. This study indicated that the Al-HAP membrane could be developed into a very viable technology for highly effective removal of fluoride from drinking water. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. Mathematical Modelling of the Process of Tungsten Fluorides Reduction by Hydrogen

    OpenAIRE

    Brendakov Roman; Shvab Alexander; Brendakov Vladimir

    2016-01-01

    The process of tungsten fluorides reduction by hydrogen is a component part of Fluoride technology of tungsten conversion. Nowadays the researchers are definitely interested in studying this process. It is connected with common use of metal tungsten products in different sectors of the economy, which is the result of unique qualities of this metal. With the help of physical and mathematical modelling of the process of tungsten hexafluoride reduction by hydrogen, it becomes possible to create ...

  14. On the Adsorption of Some Anionic Collectors on Fluoride Minerals

    DEFF Research Database (Denmark)

    Sørensen, Emil

    1973-01-01

    Test flotations have been carried out in a small apparatus under standardized conditions in order to determine the dependence of the flotation yield on the reagent concentration for certain minerals and anionic collectors. The results suggest that a special adsorption mechanism is operating...

  15. Removal of Fluoride from Water by Adsorption onto Fired Clay Pots: Kinetics and Equilibrium Studies

    Directory of Open Access Journals (Sweden)

    G. P. Kofa

    2017-01-01

    Full Text Available Excessive fluoride in potable water is a serious health problem in rural areas of many developing countries. Hence, there is a need to find a simple and cost-effective method for water defluoridation in such areas. In the northern part of Cameroon, clay pots are used for cooking food and water storage. The firing of these pots consists of intensive burning using fire wood. They were tested as a potential adsorbent for removing excess fluoride from water. Experiments were carried out in a jar test at room temperature (25 ± 2°C. Effects of contact time (0–90 min, pH (4, 5, 7, 8, and 9, stirring speed (60, 90, 120, and 200 rpm, and ionic strength (0–1000 mg/L were investigated. Results showed that equilibrium was attained in 10 min whatever the pH. Pseudo-second-order and pore diffusion models described well the adsorption process. The highest amount of fluoride adsorbed (1.6 mg/g was obtained at pH 4-5 and the optimum stirring speed is 120 rpm. Ionic strength has a significant effect on fluoride adsorption.

  16. Random sequential adsorption of human adenovirus 2 onto polyvinylidene fluoride surface influenced by extracellular polymeric substances.

    Science.gov (United States)

    Lu, Ruiqing; Li, Qi; Nguyen, Thanh H

    2016-03-15

    Virus removal by membrane bioreactors depends on virus-membrane and virus-foulant interactions. The adsorption of human adenovirus 2 (HAdV-2) on polyvinylidene fluoride (PVDF) membrane and a major membrane foulant, extracellular polymeric substances (EPS), were measured in a quartz crystal microbalance. In 3-100mM CaCl2 solutions, irreversible adsorption of HAdV-2 was observed on both pristine and EPS-fouled PVDF surfaces. The HAdV-2 adsorption kinetics was successfully fitted with the random sequential adsorption (RSA) model. The applicability of the RSA model for HAdV-2 adsorption is confirmed by comparing the two fitting parameters, adsorption rate constant k(a) and area occupied by each adsorbed HAdV-2 particle a, with experimentally measured parameters. A linear correlation between the fitting parameter k(a) and the measured attachment efficiency was found, suggesting that the RSA model correctly describes the interaction forces dominating the HAdV-2 adsorption. By comparing the fitting parameter d(ads) with the hydrodynamic diameter of HAdV-2, we conclude that virus-virus and virus-surface interactions determine the area occupied by each adsorbed HAdV-2 particle, and thus influence the adsorption capacity. These results provide insights into virus retention and will benefit improving virus removal in membrane filtration.

  17. Temperature Dependence of Hydrogen Adsorption Isotherms

    OpenAIRE

    Tibus, Stefan; Klier, Jürgen; Leiderer, Paul

    2005-01-01

    In the past it has already been shown that adsorption isotherms of liquid or solid films are not described completely by the Frenkel-Halsey-Hill theory. Substrate roughness as well as thermal fluctuations have to be taken into account in understanding the adsorption behavior. The inclusion of thermal fluctuations into the adsorption theory has already been addressed and proven to provide an explanation for the deviations found in many experiments. However, a resulting temperature dependence ...

  18. 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.

  19. Fluoride

    Science.gov (United States)

    Fluoride is used to prevent tooth decay. It is taken up by teeth and helps to strengthen ... and block the cavity-forming action of bacteria. Fluoride usually is prescribed for children and adults whose ...

  20. [Preparation and characterization of zirconium hydroxide powder for fluoride adsorption].

    Science.gov (United States)

    Yang, Shuo; Dou, Xiao-min; Liang, Wen-yan; Wang, Yi-li; Lin, Wei

    2010-07-01

    The method co-precipitation was applied to preparation the zirconium hydroxide as a type drinking-water defluoridation adsorbent. The effect of the preparation conditions on the adsorptive capacity was studied. The optimization of preparation condition for zirconium hydroxide concludes that co-precipitation time is 10 h, pH value is 7.0, drying time is 72 h, calcination temperature is below 100 degrees C. Also, the adsorbent samples were characterized. SEM measurements reveal that zirconium hydroxide powder are constructed by several small particles, with a diameter about 20-30 microm. XRD and TG/DTA measurements show that the zirconium hydroxide samples have amorphous phase and converse to tetragonal phase when calcined at 600 degrees C. Nitrogen adsorption/desorption measurements show that samples have large surface areas of 138.4 m2/g and a 2 nm average pore size distribution in the mesopore region. The performance of zirconium hydroxide regeneration process was investigated. The results show that the regeneration techniques are very suitable to restore the fluorine-removal ability for zirconium hydroxide.

  1. ADSORPTION OF CAFFEINE BY HYDROGEN DONATING ADSORBENTS BASED ON HYDROGEN BONDING

    Institute of Scientific and Technical Information of China (English)

    XUMancai; SHIZuoqing; 等

    2000-01-01

    The adsorption isotherms of caffeine from aqueous solution onto three hydrogen donating adsorbents-hydroxypolystyrene,polystryene-azo-pyrogallol,and D72 resin-were measured.The adsorption enthalpies calculated from the isotherms according to the Clausisu-Clapeyron equation were -24-36kJ/mol,-32-37kJ/mol,and -19-24kJ/mol respectively.These values implied that the adsorption processes were based on hydrogen bonding.Furthermore.the mechanism of the adsorption of caffeine onto D72 resin was studied by IR spectra and the small molecular model experiments,and the results showed that the adsorption of caffeine onto hydrogen donating adsorbents was based on hydrogen bonding.

  2. Modeling of hydrogen adsorption on activated carbon and SWNT nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Benard, P.; Chahine, R. [Quebec Univ., Hydrogen Research Institute, Trois Rivieres, PQ (Canada)

    1999-12-01

    The physical properties of hydrogen adsorption on activated carbon over a temperature range of 77 to 273 degrees K and pressure range 0 to 6 MPa are discussed. Results show that for the hydrogen/activated carbon system over a wide temperature and pressure range the Langmuir model is adequate, however, at low temperatures and high pressures a new approach is required, one that takes into account excess adsorption and adsorbate-adsorbate interactions. Under these conditions the Ono-Kondo approach is more appropriate. The adsorption properties of hydrogen on single-walled nanotubes (SWNT) were also studied using the Stan and Cole potential to account for the effect of the cylindrical geometry of the nanotubes on the adsorption properties. Comparison of the adsorption properties of activated carbon and SWNTs showed that the larger specific surfaces on activated carbon can lead to larger adsorption effects at higher pressures, even though the adsorption energy is smaller. SWNTs are effective only at low pressures. 5 refs., 3 figs.

  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. Fluoride adsorption studies on mixed-phase nano iron oxides prepared by surfactant mediation-precipitation technique

    Energy Technology Data Exchange (ETDEWEB)

    Mohapatra, M., E-mail: mamatamohapatra@yahoo.com [Institute of Minerals and Materials Technology, Acharyavihar, Bhubaneswar 751 013, Orissa (India); Rout, K. [Institute of Minerals and Materials Technology, Acharyavihar, Bhubaneswar 751 013, Orissa (India); Singh, P. [Murdoch University, Perth, Western Australia (Australia); Anand, S. [Institute of Minerals and Materials Technology, Acharyavihar, Bhubaneswar 751 013, Orissa (India); Layek, S.; Verma, H.C. [Indian Institute of Technology, Kanpur (India); Mishra, B.K. [Institute of Minerals and Materials Technology, Acharyavihar, Bhubaneswar 751 013, Orissa (India)

    2011-02-28

    Mixed nano iron oxides powder containing goethite ({alpha}-FeOOH), hematite ({alpha}-Fe{sub 2}O{sub 3}) and ferrihydrite (Fe{sub 5}HO{sub 8}.4H{sub 2}O) was synthesized through surfactant mediation-precipitation route using cetyltrimethyl ammonium bromide (CTAB). The X-ray diffraction, FTIR, TEM, Moessbauer spectroscopy were employed to characterize the sample. These studies confirmed the nano powder contained 77% goethite, 9% hematite and 14% ferrihydrite. Fluoride adsorption onto the synthesized sample was investigated using batch adsorption method. The experimental parameters chosen for adsorption studies were: pH (3.0-10.0), temperature (35-55 deg. C), concentrations of adsorbent (0.5-3.0 g/L), adsorbate (10-100 mg/L) and some anions. Adsorption of fluoride onto mixed iron oxide was initially very fast followed by a slow adsorption phase. By varying the initial pH in the range of 3.0-10.0, maximum adsorption was observed at a pH of 5.75. Presence of either SO{sub 4}{sup 2-} or Cl{sup -} adversely affected the adsorption of fluoride in the order of SO{sub 4}{sup 2-} > Cl{sup -}. The FTIR studies of fluoride loaded adsorbent showed that partly the adsorption on the surface took place at surface hydroxyl sites. Moessbauer studies indicated that the overall absorption had gone down after fluoride adsorption that implies it has reduced the crystalline bond strength. The relative absorption area of ferrihydrite was marginally increased from 14 to 17%.

  5. Fluoride adsorption studies on mixed-phase nano iron oxides prepared by surfactant mediation-precipitation technique.

    Science.gov (United States)

    Mohapatra, M; Rout, K; Singh, P; Anand, S; Layek, S; Verma, H C; Mishra, B K

    2011-02-28

    Mixed nano iron oxides powder containing goethite (α-FeOOH), hematite (α-Fe(2)O(3)) and ferrihydrite (Fe(5)HO(8)·4H(2)O) was synthesized through surfactant mediation-precipitation route using cetyltrimethyl ammonium bromide (CTAB). The X-ray diffraction, FTIR, TEM, Mössbauer spectroscopy were employed to characterize the sample. These studies confirmed the nano powder contained 77% goethite, 9% hematite and 14% ferrihydrite. Fluoride adsorption onto the synthesized sample was investigated using batch adsorption method. The experimental parameters chosen for adsorption studies were: pH (3.0-10.0), temperature (35-55°C), concentrations of adsorbent (0.5-3.0 g/L), adsorbate (10-100 mg/L) and some anions. Adsorption of fluoride onto mixed iron oxide was initially very fast followed by a slow adsorption phase. By varying the initial pH in the range of 3.0-10.0, maximum adsorption was observed at a pH of 5.75. Presence of either SO(4)(2-) or Cl(-) adversely affected the adsorption of fluoride in the order of SO(4)(2-)>Cl(-). The FTIR studies of fluoride loaded adsorbent showed that partly the adsorption on the surface took place at surface hydroxyl sites. Mössbauer studies indicated that the overall absorption had gone down after fluoride adsorption that implies it has reduced the crystalline bond strength. The relative absorption area of ferrihydrite was marginally increased from 14 to 17%. Copyright © 2010 Elsevier B.V. All rights reserved.

  6. Optimizing adsorption of fluoride from water by modified banana peel dust using response surface modelling approach

    Science.gov (United States)

    Bhaumik, Ria; Mondal, Naba Kumar

    2016-06-01

    The present work highlighted the effective application of banana peel dust (BPD) for removal of fluoride (F-) from aqueous solution. The effects of operating parameters such as pH, initial concentration, adsorbent dose, contact time, agitation speed and temperature were analysed using response surface methodology. The significance of independent variables and their interactions were tested by the analysis of variance and t test statistics. Experimental results revealed that BPD has higher F- adsorption capacity (17.43, 26.31 and 39.5 mg/g). Fluoride adsorption kinetics followed pseudo-second-order model with high correlation of coefficient value (0.998). On the other hand, thermodynamic data suggest that adsorption is favoured at lower temperature, exothermic in nature and enthalpy driven. The adsorbents were characterised through scanning electron microscope, Fourier transform infrared spectroscopy and point of zero charges (pHZPC) ranges from pH 6.2-8.2. Finally, error analysis clearly demonstrates that all three adsorbents are well fitted with Langmuir isotherm compared to the other isotherm models. The reusable properties of the material support further development for commercial application purpose.

  7. Effects of hydrogen fluoride on plant-pathogen interactions. [Lycopersicon esculentum; Phaseolus vulgaris

    Energy Technology Data Exchange (ETDEWEB)

    McCune, D.C.; Weinstein, L.H.; Mancini, J.F.; van Lueken, P.

    1973-01-01

    Experiments in fumigation chambers with tomato (Lycopersicon esculentum) and pinto bean (Phaseolus vulgaris) plants were performed to assess the effects of hydrogen fluoride on plant-pathogen (fungal and bacterial) interactions. Hydrogen fluoride was found to alter the plant-pathogen interaction, although the kind and consistency of effect caused by HF depended upon the host, pathogen, and several other factors. A reduction in powdery mildew probably indicates that HF was affecting the infectivity of the pathogen itself because reduction in disease was proportional to the length of the exposure period, infection was continuous during the exposure period, and the pathogen itself was epiphytic. The effect of fluoride on bean rust may have been due to accumulated fluoride in the leaf having a direct or indirect effect on the pathogen because both pre- and post-inoculation exposures to HF were effective and additive. Other evidence for an indirect effect of fluoride was found in halo-blight where stem collapse was affected but foliar symptoms were not, and the site affected was spatially removed from the site of fluoride accumulation. Effects on early blight of tomato also indicated an effect of fluoride in the leaf.

  8. Quantum-chemistry calculations of hydrogen adsorption in MOF-5.

    Science.gov (United States)

    Gomez, Diego A; Combariza, Aldo F; Sastre, German

    2009-10-28

    High concentrations of molecular hydrogen adsorption on MOF-5 were evaluated at the semiempirical PM6 (periodic and cluster) and ab initio MP2 (cluster) theoretical levels. From the semiempirical calculations, an uptake of 3.9% weight on the inorganic building unit of MOF-5 was estimated, in good agreement with a recent accurate estimation of 4.5-5.2%. Although PM6 allows a correct estimation of the maximum uptake, the adsorption energy was overestimated and hence ab initio calculations, including a correlation treatment at the MP2 level as well as corrections for basis set superposition error, were performed with full optimisation, including the 6-31G basis set, which rendered an adsorption energy (per hydrogen molecule) of -0.14 kcal mol(-1). The crucial role of the quality of the basis set, as well as the importance of simulating high hydrogen loading (resembling experimental measurements), are remarked. Single point calculations (using the 6-31G geometry) with improved basis sets 6-31G(d,p) and 6-31++G(d,p) yielded adsorption energies of -0.33 and -0.57 kcal mol(-1), the latter in reasonable agreement with a recent experimental estimation of -1.0 kcal mol(-1). The role of the intermolecular hydrogen interactions is highlighted in this study, since many previous computational studies were performed at low hydrogen loadings, far from the experimental uptake conditions.

  9. A novel ultrasonication method in the preparation of zirconium impregnated cellulose for effective fluoride adsorption.

    Science.gov (United States)

    Barathi, M; Kumar, A Santhana Krishna; Rajesh, N

    2014-05-01

    In the present work, we propose for the first time a novel ultrasound assisted methodology involving the impregnation of zirconium in a cellulose matrix. Fluoride from aqueous solution interacts with the cellulose hydroxyl groups and the cationic zirconium hydroxide. Ultrasonication ensures a green and quick alternative to the conventional time intensive method of preparation. The effectiveness of this process was confirmed by comprehensive characterization of zirconium impregnated cellulose (ZrIC) adsorbent using Fourier transform infrared spectroscopy (FT-IR), energy dispersive X-ray spectrometry (EDX) and X-ray diffraction (XRD) studies. The study of various adsorption isotherm models, kinetics and thermodynamics of the interaction validated the method.

  10. Investigation of Hydrogen Adsorption on Single Wall Carbon Nanotubes

    Science.gov (United States)

    Nam, Sang-Hun; Jeong, Seong Hun; Lee, Soon-Bo; Boo, Jin-Hyo

    We have investigated adsorption and desorption condition of atomic hydrogen on single-walled nanotubes (SWCNTs) using ultraviolet photoelectron spectroscopy (UPS) and thermal desorption spectroscopy (TDS). The SWCNTs were made by the high pressure carbon monoxide (HiPCO) method. In our results, we observe from UPS data absorptive states reduce with increasing hydrogen doses and a new peak is developed near 8.6 eV and other points. But this peak is gradually diminished with pumping time. The TDS data show two characteristic peaks at 640 and 790K. By comparing with density functional calculations, we propose these peaks to be related to the presence of atomic hydrogen. Therefore, we can know that there are two adsorption sites on SWCNTs. Also we observed physisorption and chemisorption site by pumping time. We note that the UPS data are fully recoverable after hydrogen desorption at 1200K.

  11. 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.

  12. Removal of fluoride from aqueous solution by adsorption on Apatitic tricalcium phosphate using Box-Behnken design and desirability function

    Science.gov (United States)

    Mourabet, M.; El Rhilassi, A.; El Boujaady, H.; Bennani-Ziatni, M.; El Hamri, R.; Taitai, A.

    2012-03-01

    The adsorption method was used for fluoride removal from aqueous solution by Apatitic tricalcium phosphate. In this study, response surface methodology was employed for the removal of fluoride. Experiments were carried out as per Box-Behnken surface statistical design with four input parameters namely adsorbent dose (0.1-0.3 g), initial concentration (30-60 mg L-1), temperature (20-40 °C) and pH (4-11). Contact time (90 min) was taken as a fixed input parameter. Regression analysis showed good fit of the experimental data to the second-order polynomial model with coefficient of determination (R2) value of 0.966 and Fisher F-value of 10.28. Applying the method of the desirability function, optimization of adsorbent dose (29 g), initial concentration (60 mg L-1), T (40 °C) and pH (4) gave a maximum of 82.34% fluoride removal white desirability of 0.916 by Apatitic tricalcium phosphate. Dynamic adsorption data were applied to pseudo-first-order and pseudo-second-order rate equations. Pseudo-second-order kinetic model well expressed fluoride adsorption onto Apatitic tricalcium phosphate. According to the correlation coefficients, the adsorption of fluoride on the Apatitic tricalcium phosphate was correlated well with the Langmuir and Freundlich models.

  13. The Influence of Graphene Curvature on Hydrogen Adsorption: Towards Hydrogen Storage Devices

    CERN Document Server

    Goler, Sarah; Tozzini, Valentina; Piazza, Vincenzo; Mashoff, Torge; Beltram, Fabio; Pellegrini, Vittorio; Heun, Stefan

    2013-01-01

    The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly curved regions of monolayer graphene grown on SiC(0001). This system exhibits an intrinsic curvature owing to the interaction with the substrate. We show that at low coverage hydrogen is found on convex areas of the graphene lattice. No hydrogen is detected on concave regions. These findings are in agreement with theoretical models which suggest that both binding energy and adsorption barrier can be tuned by controlling the local curvature of the graphene lattice. This curvature-dependence combined with the known graphene flexibility may be exploited for storage and controlled release of hydrogen at room temperature making it a valuable candidate for the implementation of hydrogen-storage devices.

  14. 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.

  15. A test chamber for experimental hydrogen fluoride exposure in humans.

    Science.gov (United States)

    Søstrand, P; Kongerud, J; Eduard, W; Nilsen, T; Skogland, M; Boe, J

    1997-07-01

    An inhalation chamber was built to perform experimental studies with hydrogen fluoride (HF), other gases, and particulate matter. The present study sought to describe a new gas delivery system and the distribution and concentration of HF gas in the chamber. The aluminum chamber has a volume of 19.2 m3 and a variable ventilation rate of about 1 to 10 air changes per hour. The negative pressure difference between the chamber and outside air can be regulated from 0 to 300 Pa. HF was fed at concentrations of up to 4000 mg/m3 directly into the ventilation duct feeding the chamber through openings with diameters as small as 50 microns, oriented opposite to the airflow. Gas flow was varied from about 0.1 dm3/min at a pressure of 4 atm. The dilution factor of HF concentration from cylinder to chamber was on the order of 10(3) to 10(4). The standard deviation (SD) of the HF concentrations at a fixed measurement point during a 1-hour test was typically 0.05 mg/m3 at a time-weighted average (TWA) concentration of 2.66 mg/m3. The SD of the TWA HF concentrations at six locations in the chamber was typically 0.05 mg/m3 and 0.29 mg/m3 at 0.61 and 3.46 mg/m3, respectively. Human exposure could be predicted from calculations based on ventilation data, gas flow, and observed ratio between calculated and measured concentrations. When the target exposure concentration was 1.5 mg/m3, the measured mean exposure concentration was typically 1.54 mg/m3 (range: 1.4-1.7 mg/m3, SD 0.09 mg/m3, n = 8). The chamber is well-suited for inhalation studies in humans. Chamber atmosphere was controlled and has proved to be stable and homogeneous, even in tests with HF, a highly reactive gas in the class of superacids.

  16. Evaluation of hydrogenation properties on MgHx-transition metal fluoride composites by planetary ball milling

    Science.gov (United States)

    Jang, Min-Hyuk; Park, So-Hyun; Kim, Whan-Gi; Hong, Tae-Whan

    2015-11-01

    To improve the disadvantages of Mg hydrides, a few studies were conducted for MgHx intermixed with transition metal fluorides. MgF2 formed from the MgHx-transition metal fluoride system can be replaces the initial surface oxide layer and provides a reactive and protective fluorinated surface for for hydrogen uptake. Thus, the absorption/desorption kinetics will be enhanced. In this research, MgHx-transition metal fluoride composites mixture has been prepared by hydrogen induced planetary ball milling. The synthesized powders were characterized by X-ray diffraction analysis, scanning electron microscopy and simultaneous thermogravimetric, differential scanning calorimetric analysis. The hydrogenation behaviors were evaluated by using a sievert's type automatic pressure-composition-temperature apparatus without any activation treatment. From the characteristics of the absorption kinetics and curves observed, the role of transition metal fluoride was catalyst in hydrogen absorption. The results of Pressure-Composition Isotherm curve, available hydrogen storage amount for MgHx-5 vol% CoF2 composites were 4.85 wt%, for MgHx-5 vol%TiF3 composites were 4.88 wt%. at 623K in the 5th cycle.

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

    Directory of Open Access Journals (Sweden)

    HUI SUN CHOO

    2013-12-01

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

  18. Histological responses of some plant leaves to hydrogen fluoride and sulfur dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Adams, D.F.; Solberg, R.A.

    1956-12-01

    Dicotyledonous plants were fumigated with hydrogen fluoride and/or sulfur dioxide. Samples were taken of injured and control leaves, processed microtechnically, and examined microscopically. Histological responses to hydrogen fluoride and sulfur dioxide were indistinguishable. The spongy mesophyll and lower epidermis first collapsed, followed by distortion and chloroplast disruption in the palisade cells. The upper epidermis finally distorted and collapsed. Microscopically injured leaf tissues were selectively stained with safranin. Various postulates are discussed concerning the means and pathways by which a phytotoxic air pollutant may enter the leaf and produce injury therein. The evidence indicates that should fluoride enter a leaf in sub-phytotoxic concentrations, it is transported acropetally. Should phytotoxic levels be reached, visible marginal injury results.

  19. Synthesis, characterization, and potential application of Mn2+-intercalated bentonite in fluoride removal: adsorption modeling and mechanism evaluation

    Science.gov (United States)

    Mudzielwana, Rabelani; Gitari, Wilson M.; Akinyemi, Segun A.; Msagati, Titus A. M.

    2017-09-01

    The study synthesizes a low-cost adsorbent made from Mn2+-modified bentonite clay for groundwater defluoridation. The clays were characterized using X-ray diffraction, X-ray fluorescence, scanning electron microscopy, and Fourier transform infrared techniques. The fluoride adsorption capacity of the modified clay was evaluated using batch experiments. The adsorption kinetics results showed that the optimum fluoride (F-) uptake was achieved within the 30 min' contact time. The data fitted well to pseudo-second-order of reaction kinetics indicating that adsorption of F- occurred via chemisorption. In addition, the adsorption isotherm data fitted well to Langmuir isotherm model indicating that adsorption occurred on a mono-layered surface. Maximum F- removal of 57% was achieved from groundwater with an initial F- concentration of 5.4 mg L-1 and natural pH of 8.6 using adsorbent dosage of 1 g/100 mL. Fluoride adsorption occurred through ligands and ion exchange mechanisms. The synthesized adsorbent was successfully regenerated for up to five times. The study shows that Mn2+-intercalated bentonite clay has potential for application in defluoridation of groundwater.

  20. Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

    DEFF Research Database (Denmark)

    Kreitmeir, M.; Bertagnolli, H.; Mortensen, Jens Jørgen;

    2003-01-01

    Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well...... as its static and dynamic properties. The results obtained show good agreement with well established data, and, moreover, we were able to show significant changes within the structure depending on the system's temperature and density....

  1. Effects of gaseous hydrogen fluoride on oxidative enzymes of Pelargonium zonale leaves

    Energy Technology Data Exchange (ETDEWEB)

    Poovaiah, B.W.; Wiebe, H.H.

    1971-10-01

    Changes in peroxidase and cytochrome oxidase enzymes were established histochemically in hydrogen fluoride fumigated leaves of Pelargonium zonale. Highest peroxidase and cytochrome oxidase activities were localized near the injured areas of fumigated leaves, and the greatest increase was observed in the phloem region.

  2. HIFI detection of hydrogen fluoride in the carbon star envelope IRC +10216

    NARCIS (Netherlands)

    Agúndez, M.; Cernicharo, J.; Waters, L.B.F.M.; Decin, L.; Encrenaz, P.; Neufeld, D.; Teyssier, D.; Daniel, F.

    2011-01-01

    We report the detection of emission in the J = 1−0 rotational transition of hydrogen fluoride (HF), together with observations of the J = 1−0 to J = 3−2 rotational lines of H35Cl and H37Cl, towards the envelope of the carbon star IRC +10216. High-sensitivity, high-spectral resolution observations ha

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

    Science.gov (United States)

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

    2010-10-25

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

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

    Science.gov (United States)

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

    2017-01-01

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

  5. Polarographic determination of fluoride using the adsorption wave of the Ce(III)-alizarin complexone-fluoride complex.

    Science.gov (United States)

    Guanghan, L; Xiaoming, L; Zhike, H; Shuanglong, H

    1991-09-01

    A very sensitive electrochemical method for trace measurement of fluoride in water is discussed. The complex of cerium(III) with alizarin complexone (ALC) and fluoride ion is adsorbed at the dropping mercury electrode. In cathodic sweeps, the peak height is directly proportional to the concentration of fluoride over the range 8 x 10(-8)-5 x 10(-6)M (1.5 x 10(-9)-9.5 x 10(-8) g/ml), and the detection limit is 5 x 10(-8)M (9.5 x 10(-10) g/ml). The proposed method was applied to the determination of fluoride in water.

  6. Mathematical Modelling of the Process of Tungsten Fluorides Reduction by Hydrogen

    Directory of Open Access Journals (Sweden)

    Brendakov Roman

    2016-01-01

    Full Text Available The process of tungsten fluorides reduction by hydrogen is a component part of Fluoride technology of tungsten conversion. Nowadays the researchers are definitely interested in studying this process. It is connected with common use of metal tungsten products in different sectors of the economy, which is the result of unique qualities of this metal. With the help of physical and mathematical modelling of the process of tungsten hexafluoride reduction by hydrogen, it becomes possible to create an import substitution technology of metal tungsten conversion. Fluoride technology of tungsten conversion allows putting different coverings and make tungsten products of different shapes, which is impossible to get traditionally. The process of tungsten fluorides reduction by hydrogen can be referred to CVD processes (Chemical Vapor Deposition. Common use of CVD technologies for getting metal products and coverings is limited by definite problems, connected with access difficulties to initial components of research and the lack of information about their basic thermal characteristics. Therefore, mathematical description of the initial components mass-moving process, which provides with optimal value of their concentration in gas flow and in precipitation zone, is a question of current importance.

  7. Fluoride adsorption from aqueous solution by magnetic core-shell Fe3O4@alginate-La particles fabricated via electro-coextrusion

    Science.gov (United States)

    Zhang, Yahui; Lin, Xiaoyan; Zhou, Quisheng; Luo, Xuegang

    2016-12-01

    The magnetic core-shell Fe3O4@Alg-La particles were fabricated successfully by a simple method of electro-coextrusion, and employed as an adsorbent for separation of fluoride from aqueous solution. Main factors affecting the removal of fluoride, including pH, adsorbent dosage, initial concentration, temperature and contact time were investigated. The adsorption isotherm and adsorption kinetics were studied to understand the adsorption process in detail. The experimental data were fitted well by the non-linear Freundlich isotherm and linear pseudo-second-order model, the maximum fluoride adsorption capacity was 45.230 mg/g at pH 4, 298.15 K. Thermodynamic parameters indicated that the fluoride adsorption process was feasible and spontaneous. The presence of other anions like Cl-, SO42-, HCO3- and PO43- had almost no effect on the fluoride adsorption. The adsorbent can be easily separated from the solution by a magnet. The magnetic core-shell Fe3O4@Alg-La particles before and after fluoride adsorption were studied by SEM, FTIR, EDX and XPS, which indicated that the adsorption mechanism may be related to electrostatic attraction and Lewis acid-base interaction.

  8. Preparation of Ti3C2 and Ti2C MXenes by fluoride salts etching and methane adsorptive properties

    Science.gov (United States)

    Liu, Fanfan; Zhou, Aiguo; Chen, Jinfeng; Jia, Jin; Zhou, Weijia; Wang, Libo; Hu, Qianku

    2017-09-01

    Here we reported the preparation of Ti3C2 MXene and Ti2C MXene by etching Ti3AlC2 and Ti2AlC with various fluoride salts in hydrochloric acid (HCl), including lithium fluoride (LiF), sodium fluoride (NaF), potassium fluoride (KF), and ammonium fluoride (NH4F). As-prepared Ti2C was further delaminated by urea, dimethylsulfoxide or ammonium hydroxide. Based on theoretical calculation and XPS results, the type of positive ions (Li+, Na+, K+, or NH4+) in etchant solution affect the surface structure of prepared MXene, which, in turn, affects the methane adsorption properties of MXene. The highest methane adsorption capacity is 8.5 cm3/g for Ti3C2 and 11.6 cm3/g for Ti2C. MXenes made from LiF and NH4F can absorb methane under high pressure and can keep methane under normal pressure, these MXenes may have important application on capturing methane or other hazardous gas molecules. MXenes made from NaF and KF can absorb methane under high pressure and release methane under low pressure. They can have important application in the adsorb storage of nature gas.

  9. Adsorption of hydrogen on stable and metastable Ir(100) surfaces

    Science.gov (United States)

    Arman, Mohammad Alif; Klein, Andreas; Ferstl, Pascal; Valookaran, Abhilash; Gustafson, Johan; Schulte, Karina; Lundgren, Edvin; Heinz, Klaus; Schneider, Alexander; Mittendorfer, Florian; Hammer, Lutz; Knudsen, Jan

    2017-02-01

    Using the combination of high resolution core level spectroscopy and density functional theory we present a detailed spectroscopic study for all clean and hydrogen covered phases of Ir(100). The results are complemented by an investigation of the hydrogen desorption process from various phases using temperature programmed desorption spectroscopy and scanning tunneling microscopy. In total, all experimentally determined core level shifts match very well with those predicted by density functional theory based on established structural models. In particular, we find for the (bridge site) adsorption on the unreconstructed 1×1 phase that the initial core level shift of surface Ir atoms is altered by +0.17 eV for each Ir-H bond formed. In the submonolayer regime we find evidence for island formation at low temperatures. For the H-induced deconstructed 5×1-H phase we identify four different surface core level shifts with two of them being degenerate. Finally, for the reconstructed 5×1-hex phase also four surface components are identified, which undergo a rather rigid core level shift of +0.15 eV upon hydrogen adsorption suggesting a similarly homogeneous charge transfer to all Ir surface atoms. Thermodesorption experiments for the 5×1-H phase reveal two different binding states for hydrogen independent of the total coverage. We conclude that the surface always separates into patches of fully covered deconstructed and uncovered reconstructed phases. We could also show by tunneling microscopy that with the desorption of the last hydrogen atom from the deconstructed unit cell the surface instantaneously reverts into the reconstructed state. Eventually, we could determine the saturation coverage upon molecular adsorption for all phases to be θmax1 × 1 - H = 1.0 ML , θmax5 × 1 - H = 0.8 ML , and θmax5 × 1 - hex - H ≥ 1.0 ML .

  10. Tunable Adsorption and Desorption of Hydrogen Atoms on Single-Walled Carbon Nanotubes

    Institute of Scientific and Technical Information of China (English)

    赵明文; 夏日源; 马玉臣; 英敏菊; 刘向东; 梅良模

    2002-01-01

    Chemical adsorption and desorption of hydrogen atoms on single-walled carbon nanotubes (SWNTs) are investi-gated by using molecular dynamics simulations. It is found that the adsorption and desorption energy of hydrogenatoms depend on the hydrogen coverage and the diameter of the SWNTs. Hydrogen-adsorption geometry at thecoverage of 1.0 is more energetically stable. The adsorption energy decreases with the increasing diameter ofthe armchair tubes. The adsorption and desorption energy of hydrogen atoms can be modified reversibly byexternally radial deformation. The averaged C-H bond energy on the high curvature sites of the deformed tubeincreases with increasing radial deformation, while that on the low curvature sites decreases.

  11. Surface analysis, hydrogen adsorption and electrochemical performance of alkali-reduce treated hydrogen storage alloy

    Institute of Scientific and Technical Information of China (English)

    陈卫祥; 徐铸德; 涂江平; 李海洋; 陈石; 袁俊; 鲍世宁

    2002-01-01

    The hydrogen storage alloy powders (MlNi4.0Co0.6Al0.4, Ml=rich-La mischmetal) were treated in a hot 6mol/L KOH+0.02mol/L KBH4 solution, the surface compositions and chemical states of the treated and untreated alloys were analyzed by XPS and EDX, the hydrogen adsorption on the surface of these alloys was evaluated by thermal desorption spectroscopy (TDS), the effects of the surface treatment on the electrochemical performances of the alloy electrodes were investigated. The results show that the hydrogen adsorption is greatly strengthened by the surface modification, and hence leads to marked improvement in the electrocatalytic activity, the treated alloy exhibits higher exchange current density and lower apparent activation energy for the hydrogen electrode reaction than the untreated alloy.

  12. Cationic cellulose nanofibers from waste pulp residues and their nitrate, fluoride, sulphate and phosphate adsorption properties.

    Science.gov (United States)

    Sehaqui, Houssine; Mautner, Andreas; Perez de Larraya, Uxua; Pfenninger, Numa; Tingaut, Philippe; Zimmermann, Tanja

    2016-01-01

    Cationic cellulose nanofibers (CNF) having 3 different contents of positively charged quaternary ammonium groups have been prepared from waste pulp residues according to a water-based modification method involving first the etherification of the pulp with glycidyltrimethylammonium chloride followed by mechanical disintegration. The cationic nanofibers obtained were observed by scanning electron microscopy and the extent of the reaction was evaluated by conductometric titration, ζ-potential measurements, and thermogravimetric analyses. The cationic CNF had a maximum cationic charge content of 1.2mmolg(-1) and positive ζ-potential at various pH values. Sorption of negatively charged contaminants (fluoride, nitrate, phosphate and sulphate ions) and their selectivity onto cationic CNF have been evaluated. Maximum sorption of ∼0.6mmolg(-1) of these ions by CNF was achieved and selectivity adsorption studies showed that cationic CNF are more selective toward multivalent ions (PO4(3-) and SO4(2-)) than monovalent ions (F(-) and NO3(-)). In addition, we demonstrated that cationic CNF can be manufactured into permeable membranes capable of dynamic nitrate adsorption by utilizing a simple paper-making process.

  13. Fluidization characteristics of and protein adsorption on fluoride-modified porous zirconium oxide particles.

    Science.gov (United States)

    Griffith, C M; Morris, J; Robichaud, M; Annen, M J; McCormick, A V; Flickinger, M C

    1997-08-01

    Porous zirconia particles of specific gravity approximately 3.2 g/ml, mean particle sizes of approximately 50 microns, and terminal settling velocity of approximately 2.8 mm/s in water, were synthesized using an oil emulsion method from 1000 A colloids and were evaluated for their potential use in expanded bed protein adsorption. Expanded beds of particles were stable even for small volume, shallow beds (settled bed: 10 ml, height to diameter ratio fluidization velocities common to much larger particles (210 cm/h for a three-fold bed expansion). When the surface of these particles was modified by fluoride adsorption, the total bed capacity for bovine serum albumin (BSA) adsorption was 42 +/- 2 mg BSA/ml of settled bed volume at linear velocities of 109-210 cm/h. Residence time distribution studies of several solutes under non-binding conditions were performed to assess the degree of liquid mixing and channeling in the expanded bed as a function of fluidization velocity. Liquid mixing and channeling were also studied as a function of distributor design. With these very dense particles, the degree of channeling and mixing did not worsen with the degree of expansion. Elution of adsorbed BSA while the bed was expanded (by a step increase in ionic strength) was rapid resulting in a narrow peak at high fluidization velocities without resorting to settling of the bed. The dynamic binding capacity of BSA at 5% breakthrough (protein effluent concentration equal to 5% of the inlet concentration) was the same for a two-fold expanded bed as for a settled bed (22 +/- 2 mg BSA/ml of settled bed volume), though it decreased for higher bed expansions. BSA binding was reproducible following repeated cleaning of the adsorbent with 0.25 M sodium hydroxide.

  14. Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation.

    Science.gov (United States)

    Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Hofer, Thomas S; Rode, Bernd M

    2008-09-25

    The novel ab initio quantum mechanical charge field (QMCF) molecular dynamics simulation at the Hartree-Fock level has been employed to investigate hydration structure and dynamics of hydrogen fluoride in aqueous solution. The average H-F bond length of 0.93 A obtained from the QMCF MD simulation is in good agreement with the experimental data. The HHF...Ow distance of 1.62 A was evaluated for the first hydration shell, and 2.00 A was observed for the FHF...Hw distance. The stability of hydrogen bonding is more pronounced in the hydrogen site of hydrogen fluoride, with a single water molecule in this part of the first hydration shell. A wide range of coordination numbers between 3 and 9 with an average value of 5.6 was obtained for the fluorine site. The force constants of 819.1 and 5.9 N/m were obtained for the HHF-FHF and HHF...Ow interactions, respectively, proving the stability of the nondissociated form of hydrogen fluoride in aqueous solution. The mean residence times of 2.1 and 2.5 ps were determined for ligand exchange processes in the neighborhood of fluorine and hydrogen atoms of hydrogen fluoride, respectively, indicating a weak structure-making effect of hydrogen fluoride in water. The corresponding H-bond lifetimes attribute this effect to the H atom site of HF.

  15. Adsorption of hydrogen sulfide on montmorillonites modified with iron.

    Science.gov (United States)

    Nguyen-Thanh, Danh; Block, Karin; Bandosz, Teresa J

    2005-04-01

    Sodium-rich montmorillonite was modified with iron in order to introduce active centers for hydrogen sulfide adsorption. In the first modification, interlayer sodium cations were exchanged with iron. In another modification, iron oxocations were introduced to the clay surface. The most elaborated modification was based on doping of iron within the interlayer space of aluminum-pillared clay. The modified clay samples were tested as hydrogen sulfide adsorbents. Iron-doped samples showed a significant improvement in the capacity for H2S removal, despite of a noticeable decrease in microporosity compared to the initial pillared clay. The smallest capacity was obtained for the clay modified with iron oxocations. Variations in adsorption capacity are likely due to differences in the chemistry of iron species, degree of their dispersion on the surface, and accessibility of small pores for H2S molecule. The results suggest that on the surface of iron-modified clay hydrogen sulfide reacts with Fe(+3) forming sulfides or it is catalytically oxidized to SO2 on iron (hydro)oxides. Subsequent oxidation may lead to sulfate formation.

  16. Effect of metal adatoms on hydrogen adsorption properties of phosphorene

    Science.gov (United States)

    Yu, Zhiyuan; Lei, Shuangying; Wan, Neng; Luan, Shan; Shen, Haiyun; Yu, Hong

    2017-04-01

    Based on first-principles density functional theory, we have investigated hydrogen storage on metal adatoms decorated phosphorene. Almost all metals including alkali, alkaline, 3d, 4d and 5d transition metals (TM) as well as post-TMs are considered to decorate phosphorene, and most metals exhibit an enhancement of H2 adsorption energy (E a), except for Zn, Cd, Hg, and all post-TMs. Nine metals show ideal Ea within the energy window 0.2-0.6 eV/H2 for practical application purposes. Among them, Li, Sc, Ti, Y, Zr, and La exhibit superior adsorption abilities of 3-5 H2 per adatom. Based on local density of states and Barder analyses, underlying mechanisms of interaction between phosphorene, metal, and H2 are also discussed.

  17. Preparation of alumina supported on carbon nano tubes and its application in fluoride adsorption from an aqueous solution

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    A novel material, alumina supported on carbon nanotubes (Al2O3/CNT), was prepared from carbon nanotubes and Al(NO3)3. X-ray diffraction (XRD) spectra demonstrate that alumina is amorphous, and scanning electron microscope (SEM) images show that CNT and alumina are homogeneously mixed. Furthermore, the fluoride adsorption behavior on the surface of Ai2O3/CNT has been investigated and compared with other adsorbents. The results indicate that Al2O3/CNT has a high adsorption capacity, with a saturation adsorption capacity of 39.4 mg/g. It is also found that the adsorption capacity of AI2O3/CNT is 3.0-4.5 times that of γ-Al2O3 while almost equal to that of IRA-410polymeric resin at 25 ℃. The adsorption isotherms of fluoride on Al2O3/CNT fit the Freundlich equation well, and optimal pH ranging from 5.0 to 9.0.``

  18. Agglomerated nanoparticles of hydrous Ce(IV) + Zr(IV) mixed oxide: Preparation, characterization and physicochemical aspects on fluoride adsorption

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Abir; Chakrabarti, Sharadindra; Biswas, Krishna; Ghosh, Uday Chand, E-mail: ucghosh@yahoo.co.in

    2014-07-01

    Hydrous Ce(IV)–Zr(IV) oxide (Ce/Zr ~ 1:1, mol/mol) (HCZMO) prepared by simple chemical precipitation was nanoparticles (60–70 nm) agglomerate with irregular surface morphology. The BET surface area, pore volume and pHzpc were estimated to be 185.04 m² g⁻¹, 0.1219 cm³ g⁻¹ and 5.8 (±0.2), respectively. Investigation of fluoride adsorption over HCZMO from its aqueous phase at an optimized pH ~ 6.0 showed that the adsorption kinetics and equilibrium data described, respectively, the pseudo-second order equation (R² = 0.98–0.99) and the Langmuir isotherm (R² > 0.99) very well. Values of the computed Arrhenius activation energy, Ea (1.16 kJ mol⁻¹), Langmuir monolayer capacity, θ (19.5 mg g⁻¹), D–R adsorption energy, ED–R (15.05 kJ mol⁻¹) and isosteric heat of reaction, ΔHr (0.518 kJ mol⁻¹) suggested that the fluoride has high affinity for homogeneous HCZMO surface for adsorption. Evidences appeared from the equal distribution co-efficient values and too well Langmuir isotherm fit. The fluoride adsorption reactions at 298–313 K with HCZMO were spontaneous (ΔG⁰ = negative) despite endothermic nature (ΔH⁰, kJ mol⁻¹ = +3.53, +4.04), owing to the increase of entropy (ΔS⁰, J mol⁻¹ K⁻¹ = +12.4, 13.8). More than 95% fluoride was released from F⁻-HCZMO (24.8 mg F⁻ g⁻¹) by 1.0 M NaOH, confirming the ion-exchange adsorption mechanism inclining to chemisorption. 1 g HCZMO per liter of a groundwater (F⁻: 4.40 mg L⁻¹) can reduce fluoride level below 1.5 mg L⁻¹ in batch treatment.

  19. Hydrogen Molecule Adsorption on a Borophene-Titanium System

    Science.gov (United States)

    Ruiz-Chavarria, Gregorio

    2015-03-01

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

  20. Local doping of graphene devices by selective hydrogen adsorption

    Directory of Open Access Journals (Sweden)

    Min Park

    2015-01-01

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

  1. Study of Hydrogen Adsorption on Pt/WO3-ZrO2 through Pt Sites

    Institute of Scientific and Technical Information of China (English)

    Sugeng Triwahyono; Aishah Abdul Jalil; Hideshi Hattori

    2007-01-01

    The rate determining step and the energy barrier involved in hydrogen adsorption on Pt/WO3ZrO2 were studied based on the assumption that the hydrogen adsorption occurs only through Pt sites.The rate of hydrogen adsorption on Pt/WO3-ZrO2 Was measured in the adsorption temperature range of 323-573 K and an initial hydrogen pressure of 50 Torr.The rates of hydrogen uptake were very high for the initial few minutes and the adsorption continued for more than 5 h below 523 K.The hydrogen uptake far exceeded the H/Pt ratio of unity for all adsorption temperatures,indicating that the adsorption of hydrogen involved the dissociative adsorption of hydrogen on Pt sites to form hydrogen atoms.the spillover of hydrogen atoms onto the surface of the WO3-ZrO2 catalyst.the diffusion of spiltover hydrogen atom over the surface of the WO3-ZrO2 catalyst,and the formation of protonic acid site originated from hydrogen atom by releasing an electron in which the electron may react with a second hydrogen atom to form a hydride near the Lewis acid site.The rate determining step was the spillover with the activation energy of 12.3 kJ/mol.The rate of hydrogen adsorption cannot be expressed by the rate equation based on the assumption that the rate determining step is the surface diffusion.The activity of Pt/WO3-ZrO2 Was examined on n-heptane isomerization in which the increase of hydrogen partial pressure provided positive-effect on the conversion of n-heptane and negative-effect on the selectivity towards iso-heptane.

  2. Catalase and sodium fluoride mediated rehabilitation of enamel bleached with 37% hydrogen peroxide

    Directory of Open Access Journals (Sweden)

    Ruchi Thakur

    2015-01-01

    Full Text Available Background: Bleaching agents bring about a range of unwanted changes in the physical structure of enamel which needs to be restored qualitatively and timely. Catalase being an antioxidant ensures the effective removal of free radicals and improvement in fluoride mediated remineralization from the enamel microstructure which if retained may harm the integrity and affect the hardness of enamel. Materials and Methods: Thirty freshly extracted incisors were sectioned to 6 slabs which were divided into 5 groups: Group A, control; Group B, treatment with 37% hydrogen peroxide (HP; Group C, treatment with 37% HP and catalase, Group D, treatment with 37% HP and 5% sodium fluoride application, Group E, treatment with 37% HP followed by catalase and 5% sodium fluoride. Scanning electron microscope and microhardness analysis were done for all slabs. One-way ANOVA test was applied among different groups. Results: Vicker′s microhardness number (VHN of Group B and C was significantly lower. No significant difference between VHN of Group B and C. VHN of Group D was significantly higher than Group A, B, and C; but significantly lower than Group E. VHN of Group E was significantly higher than any other experimental group. One-way ANOVA revealed a highly significant P value (P = 0.0001 and so Tukey′s post-hoc Test for the group comparisons was employed. Conclusion: Subsequent treatment of bleached enamel with catalase and fluoride varnish separately results in repairing and significantly increasing the microhardness.

  3. Isosteric heat of hydrogen adsorption on MOFs: comparison between adsorption calorimetry, sorption isosteric method, and analytical models

    Science.gov (United States)

    Kloutse, A. F.; Zacharia, R.; Cossement, D.; Chahine, R.; Balderas-Xicohténcatl, R.; Oh, H.; Streppel, B.; Schlichtenmayer, M.; Hirscher, M.

    2015-12-01

    Isosteric heat of adsorption is an important parameter required to describe the thermal performance of adsorptive storage systems. It is most frequently calculated from adsorption isotherms measured over wide ranges of pressure and temperature, using the so-called adsorption isosteric method. Direct quantitative estimation of isosteric heats on the other hand is possible using the coupled calorimetric-volumetric method, which involves simultaneous measurement of heat and adsorption. In this work, we compare the isosteric heats of hydrogen adsorption on microporous materials measured by both methods. Furthermore, the experimental data are compared with the isosteric heats obtained using the modified Dubinin-Astakhov, Tóth, and Unilan adsorption analytical models to establish the reliability and limitations of simpler methods and assumptions. To this end, we measure the hydrogen isosteric heats on five prototypical metal-organic frameworks: MOF-5, Cu-BTC, Fe-BTC, MIL-53, and MOF-177 using both experimental methods. For all MOFs, we find a very good agreement between the isosteric heats measured using the calorimetric and isosteric methods throughout the range of loading studied. Models' prediction on the other hand deviates from both experiments depending on the MOF studied and the range of loading. Under low-loadings of less than 5 mol kg-1, the isosteric heat of hydrogen adsorption decreases in the order Cu-BTC > MIL-53 > MOF-5 > Fe-BTC > MOF-177. The order of isosteric heats is coherent with the strength of hydrogen interaction revealed from previous thermal desorption spectroscopy measurements.

  4. Hydrogen Adsorption by Alkali Metal Graphite Intercalation Compounds

    Science.gov (United States)

    Purewal, Justin

    Adsorption occurs whenever a solid surface is exposed to a gas or liquid, and is characterized by an increase in fluid density near the interface. Adsorbents have drawn attention in the current effort to engineer materials that store hydrogen at high densities within moderate temperature and pressure regimes. Carbon adsorbents are a logical choice as a storage material due to their low costs and large surface areas. Unfortunately, carbon adsorbents suffer from a low binding enthalpy for H2 (about 5 kJ mol-1), well below the 15 to 18 kJ mol-1) that is considered optimal for hydrogen storage systems. Binding interactions can be increased by the following methods: (1) adjusting the graphite interplanar separation with a pillared structure, and (2) introducing dopant species that interact with H2 molecules by strong electrostatic forces. Graphite intercalation compounds are a class of materials that contain both pillared structures and chemical dopants, making them an excellent model system for studying the fundamentals of hydrogen adsorption in nanostructured carbons. Pressure-composition-temperature diagrams of the MC24(H 2)x graphite intercalation compounds were measured for M = (K, Rb, Cs). Adsorption enthalpies were measured as a function of H2 concentration. Notably, CsC24 had an average adsorption enthalpy of 14.9 kJ mol-1), nearly three times larger than that of pristine graphite. The adsorption enthalpies were found to be positively correlated with the alkali metal size. Adsorption capacities were negatively correlated with the size of the alkali metal. The rate of adsorption is reduced at large H2 compositions, due to the effects of site-blocking and correlation on the H2 diffusion. The strong binding interaction and pronounced molecular-sieving behavior of KC24 is likely to obstruct the translational diffusion of adsorbed H2 molecules. In this work, the diffusion of H2 adsorbed in KC24 was studied by quasielastic neutron scattering measurements and molecular

  5. Zirconium-carbon hybrid sorbent for removal of fluoride from water: oxalic acid mediated Zr(IV) assembly and adsorption mechanism.

    Science.gov (United States)

    Velazquez-Jimenez, Litza Halla; Hurt, Robert H; Matos, Juan; Rangel-Mendez, Jose Rene

    2014-01-21

    When activated carbon (AC) is modified with zirconium(IV) by impregnation or precipitation, the fluoride adsorption capacity is typically improved. There is significant potential to improve these hybrid sorbents by controlling the impregnation conditions, which determine the assembly and dispersion of the Zr phases on carbon surfaces. Here, commercial activated carbon was modified with Zr(IV) together with oxalic acid (OA) used to maximize the zirconium dispersion and enhance fluoride adsorption. Adsorption experiments were carried out at pH 7 and 25 °C with a fluoride concentration of 40 mg L(-1). The OA/Zr ratio was varied to determine the optimal conditions for subsequent fluoride adsorption. The data was analyzed using the Langmuir and Freundlich isotherm models. FTIR, XPS, and the surface charge distribution were performed to elucidate the adsorption mechanism. Potentiometric titrations showed that the modified activated carbon (ZrOx-AC) possesses positive charge at pH lower than 7, and FTIR analysis demonstrated that zirconium ions interact mainly with carboxylic groups on the activated carbon surfaces. Moreover, XPS analysis demonstrated that Zr(IV) interacts with oxalate ions, and the fluoride adsorption mechanism is likely to involve -OH(-) exchange from zirconyl oxalate complexes.

  6. Development and demonstration of a personal monitoring system for exposure to hydrogen fluoride. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Young, M.S.; Monat, J.P.

    1993-09-01

    A good, functional Hydrogen Fluoride Gasbadge dosimeter has been developed for sampling of airborne HF vapor. The device is small (7.7 cm {times} 5.4 cm {times} 1.9 cm) and can easily and conveniently be worn on one`s lapel. It consists of polyethylene and polypropylene parts and a triethanolamine-impregnated polyproylene collection element. It is completely self contained, requiring no pumps, impingers, or sampling tubes. Subsequent to sampling, the collection element is analyzed quickly and easily with a fluoride selective-ion electrode. Laboratory tests were conducted to determine precision, linearity, interference effects, influences of temperature and humidity, and collection element stability over time. Results of the tests indicate that the Abcor Gasbadge HF dosimeter is an excellent passive HF monitor for work spaces, and that results obtained with it are accurate within {plus_minus}25%. These results have been corroborated in a field study.

  7. Adsorption Kinetics for the Removal of Fluoride from Aqueous Solution by Activated Carbon Adsorbents Derived from the Peels of Selected Citrus Fruits

    Directory of Open Access Journals (Sweden)

    C. Chakrapani

    2010-01-01

    Full Text Available Activated carbons (ACs were prepared from the peels of Citrus documana, Citrus medica and Citrus aurantifolia fruits. Adsorption of fluoride onto these activated carbons was investigated. Effect of contact time in the removal of fluoride from aqueous solution at neutral pH was studied. Five kinetic models; the pseudo first- and second-order equations, intraparticle diffusion, pore diffusion and the Elovich equation, were selected to follow adsorption process. Adsorption of fluoride onto adsorbents could be described by pseudo second-order equation. Kinetic parameters; rate constants, equilibrium adsorption capacities and correlation coefficients, for each kinetic equation were calculated and discussed. The good fitting of kinetic data to pore diffusion and Elovich equations indicate that pore diffusion plays a vital role in controlling the rate of the reaction.

  8. Adsorption Mechanism of Hydrogen on Boron-Doped Fullerenes

    Institute of Scientific and Technical Information of China (English)

    YU Liu-Min; SHI Guo-Sheng; WANG Zhi-Gang; JI Guang-Fu; LU Zhi-Peng

    2009-01-01

    The C35BH-H2 complex and two other possible isomers,C34BCαH-H2 and C34BCbH-H2,are investigated using the local-spin-density approximation (LSDA) method.The results indicate that a single hydrogen molecule could be strongly adsorbed on two isomers,C34BCaH and C34BCbH,with binding energies of 0.42 and 0.47eV,respectively,and that these calculated binding energies are suitable for reversible hydrogen adsorption/desorption near room temperature.However,it is difficult for the H2 molecule to be firmly adsorbed on C35BH.We analyze the interaction between C34BCxH (x = a,b) and the H2 molecule using dipole moments and molecular orbitals.The charge analysis showed there was a partial charge (about 0.32e)transfer from H2 to the doped fullerenes.These calculation results should broaden our understanding of the mechanisms of hydrogen storage using borondoped fullerenes.

  9. Molecular simulation of adsorption and diffusion of hydrogen in metal-organic frameworks.

    Science.gov (United States)

    Yang, Qingyuan; Zhong, Chongli

    2005-06-23

    Metal-organic frameworks (MOFs) are thought to be a set of promising hydrogen storage materials; however, little is known about the interactions between hydrogen molecules and pore walls as well as the diffusivities of hydrogen in MOFs. In this work, we performed a systematic molecular simulation study on the adsorption and diffusion of hydrogen in MOFs to provide insight into molecular-level details of the underlying mechanisms. This work shows that metal-oxygen clusters are preferential adsorption sites for hydrogen in MOFs, and the effect of the organic linkers becomes evident with increasing pressure. The hydrogen storage capacity of MOFs is similar to carbon nanotubes, which is higher than zeolites. Diffusion of hydrogen in MOFs is an activated process that is similar to diffusion in zeolites. The information derived in this work is useful to guide the future rational design and synthesis of tailored MOF materials with improved hydrogen adsorption capability.

  10. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

    Indian Academy of Sciences (India)

    Miquel Torrent-Sucarrat; Miquel Duran; Josep M Luis; Miquel Solà

    2005-09-01

    In earlier work, the present authors have shown that hardness profiles are less dependent on the level of calculation than energy profiles for potential energy surfaces (PESs) having pathological behaviors. At variance with energy profiles, hardness profiles always show the correct number of stationary points. This characteristic has been used to indicate the existence of spurious stationary points on the PESs. In the present work, we apply this methodology to the hydrogen fluoride dimer, a classical difficult case for the density functional theory methods.

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

    CERN Document Server

    Bartolomei, Massimiliano; Giorgi, Giacomo

    2015-01-01

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

  12. Ab initio study of hydrogen adsorption in MOF-5.

    Science.gov (United States)

    Sillar, Kaido; Hofmann, Alexander; Sauer, Joachim

    2009-03-25

    Metal-organic frameworks (MOFs) are promising adsorbents for hydrogen storage. Density functional theory and second-order Møller-Plesset perturbation theory (MP2) are used to calculate the interaction energies between H(2) and individual structural elements of the MOF-5 framework. The strongest interaction, DeltaH(77) = -7.1 kJ/mol, is found for the alpha-site of the OZn(4)(O(2)Ph)(6) nodes. We show that dispersion interactions and zero-point vibrational energies must be taken into account. Comparison of calculations done under periodic boundary conditions for the complete structure with those done for finite models cut from the MOF-5 framework shows that the interactions with H(2) originate mainly from the local environment around the adsorption site. When used within a Multi-Langmuir model, the MP2 results reproduce measured adsorption isotherms (the predicted amount is 6 wt % at 77 K and 40 bar) if we assume that the H(2) molecules preserve their rotational degrees of freedom in the adsorbed state. This allows to discriminate between different isotherms measured for different MOF-5 samples and to reliably predict isotherms for new MOF structures.

  13. Cryogenic Adsorption of Low-concentration Hydrogen on 5A Molecular Sieve Bed

    Institute of Scientific and Technical Information of China (English)

    LIU; Zhen-xing; YANG; Hong-guang; XIA; Ti-rui; ZHAN; Qin; YANG; Li-ling

    2013-01-01

    The separation of low-concentration hydrogen isotopes from helium is a processing step that is required for ceramic lithium breeding blanket processing.In this study,the adsorption of low-concentration hydrogen from helium carrier was measured using 5A molecular sieve fixed bed in the cryogenic condition.The adsorption performances of hydrogen on 5A molecular sieve were discussed.The effect of the different

  14. Adsorbent synthesis of polypyrrole/TiO2 for effective fluoride removal from aqueous solution for drinking water purification: Adsorbent characterization and adsorption mechanism.

    Science.gov (United States)

    Chen, Jie; Shu, Chiajung; Wang, Ning; Feng, Jiangtao; Ma, Hongyu; Yan, Wei

    2017-06-01

    More than 20 countries are still suffering problems of excessive fluoride containing water, and greater than 8mg/L fluoride groundwater has been reported in some villages in China. In order to meet the challenge in the drinking water defluoridation engineering, a high efficiency and affinity defluoridation adsorbent PPy/TiO2 composite was designed and synthetized by in-situ chemical oxidative polymerization. Fourier Transform Infrared Spectroscopy (FTIR), X-ray diffraction Investigator (XRD), X-ray photoelectron spectroscopy (XPS), Thermogravimetric analysis (TG), N2 isotherm analysis, Scanning Electron Microscopy (SEM) and Zeta potential analysis were conducted to characterize surface and textural properties of the as-prepared PPy/TiO2, and the possibility of fluoride adsorption was carefully estimated by adsorption isotherm and kinetic studies. Characterization investigations demonstrate the uniqueness of surface and textural properties, such as suitable specific surface area and abundant positively charged nitrogen atoms (N(+)), which indicate the composite is a suitable material for the fluoride adsorption. Adsorption isotherms and kinetics follow better with Langmuir and pseudo-second-order model, respectively. The maximum adsorption capacity reaches 33.178mg/g at 25°C according to Langmuir model, and particular interest was the ability to reduce the concentration of fluoride from 11.678mg/L to 1.5mg/L for drinking water at pH of 7 within 30min. Moreover, the adsorbent can be easily recycled without the loss of adsorption capacity after six cycles, greatly highlighting its outstanding affinity to fluoride, low-cost and novel to be used in the purification of fluoride containing water for drinking. Furthermore, the adsorption mechanism was extensively investigated and discussed by FTIR investigation and batch adsorption studies including effect of pH, surface potential and thermodynamics. The adsorption is confirmed to be a spontaneous and exothermic process

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

    Directory of Open Access Journals (Sweden)

    A. A. Al-Ghamdi

    2012-01-01

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

  16. Enhanced hydrogen desorption property of MgH{sub 2} with the addition of cerium fluorides

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Huai-Jun, E-mail: huaijun.lin.489@s.kyushu-u.ac.jp [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China); Department of Mechanical Engineering, Faculty of Engineering, Kyushu University, Fukuoka 819-0395 (Japan); Matsuda, Junko [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395 (Japan); Li, Hai-Wen [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395 (Japan); International Research Center for Hydrogen Energy, Kyushu University, Fukuoka 819-0395 (Japan); Zhu, Min [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China); China–Australia Joint Laboratory for Energy & Environmental Materials, South China University of Technology, Guangzhou 510640 (China); Akiba, Etsuo [Department of Mechanical Engineering, Faculty of Engineering, Kyushu University, Fukuoka 819-0395 (Japan); International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, Fukuoka 819-0395 (Japan); International Research Center for Hydrogen Energy, Kyushu University, Fukuoka 819-0395 (Japan)

    2015-10-05

    Highlights: • Activation energy of MgH{sub 2} desorption is remarkably reduced with the dopant of CeF{sub 4}. • The improvement might be attributed to new Ce–F–Mg species at the CeF{sub 4}/MgH{sub 2} interface. • Easy electron transfer induced from the high valence Ce-cation benefits MgH{sub 2} desorption. - Abstract: Hydrogen desorption property of MgH{sub 2} doped with cerium fluorides with different valences prepared using ball milling has been studied. CeF{sub 4} is catalytically active for hydrogen desorption of MgH{sub 2}. Hydrogen desorption temperature and apparent activation energy of MgH{sub 2} are significantly reduced with dopant of 2 mol% of CeF{sub 4}, which might be attributed to the formation of a new Ce–F–Mg specie at the CeF{sub 4}/MgH{sub 2} interface and the easy electron transfer induced from the high valence Ce-cation. The apparent activation energy of hydrogen desorption of MgH{sub 2} is reduced from ∼160 kJ/mol to ∼110 kJ/mol with the dopant of CeF{sub 4}.

  17. Characterization of Cu(Ⅱ) Ion Adsorption Behavior of the Polyacrylic Acid-Polyvinylidene Fluoride Blended Polymer

    Institute of Scientific and Technical Information of China (English)

    SONG Laizhou; WANG Jibin; ZHENG Oiuyan; ZHANG Zunju

    2008-01-01

    A blended polymer adsorbent prepared using acrylic acid and polyvinylidene fluoride was used to remove copper from aqueous solutions. The polymer was prepared using thermally induced polymerization and phase inversion. The blended polymer was characterized by X-ray diffraction analysis (XRD), environ- mental scanning electron microscopy (ESEM), X-ray photoelectron spectroscopy (XPS), and N2 adsorp- tion/desorption experiments. The sorption data was fit to linearized adsorption isotherms of the Langmuir, Freundlich, and Dubinin-Radushkevich (D-R) isotherms models. The batch sorption kinetics was evaluated using pseudo-first-order, pseudo-second-order, and intraparticle diffusion kinetic reaction models. △H0 is greater than O, △G0 is lower than O, and △S0 is greater than O, which shows that the adsorption of Cu (Ⅱ) by the blended polymer is a spontaneous, endothermic process. The adsorption isotherm fits better to the Freundlich isotherm model and the pseudo-second-order kinetics model gives a better fit to the batch sorp- tion kinetics. The adsorption mechanism is assumed to be ion exchange between the cupric ion and the cerboxylic acid functional group of the blended polymer.

  18. Hydrogen fluoride effects on local mung bean and maize cereal crops from peri-urban brick kilns in south asia

    NARCIS (Netherlands)

    Ahmad, M.N.; Ahmad, S.S.; Zia, A.; Iqbal, M.S.; Shah, H.; Mian, A.A.; Shah, R.U.

    2014-01-01

    Increased urbanisation throughout South Asia has increased the number and output of the brick kilns that typically surround major cities, but the environmental and health impacts of their atmospheric emissions are poorly understood in Pakistan. We report the negative effects of hydrogen fluoride (HF

  19. Tight-binding study of hydrogen adsorption on palladium decorated graphene and carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Corral, I.; German, E.; Brizuela, G.P.; Juan, A. [Departamento de Fisica, Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahia Blanca (Argentina); Volpe, M.A. [Planta Piloto de Ingenieria Quimica, Universidad Nacional del Sur-CONICET, camino de La Carrindanga Km. 7, 8000 Bahia Blanca (Argentina)

    2010-03-15

    In this work we report a theoretical study on the atomic and molecular hydrogen adsorption onto Pd-decorated graphene monolayer and carbon nanotubes by a semi-empirical tight-binding method. We first investigated the preferential adsorption geometry, considering different adsorption sites on the carbon surface, and then studied the evolution of the chemical bonding by evaluation of the overlap population (OP) and crystal orbital overlap population (COOP). Our results show that strong C-Pd and H-Pd bonds are formed during atomic hydrogen adsorption, with an important role in the bonding of C 2p{sub z} and Pd 5s, 5p{sub z} and 4d{sub z}{sup 2} orbitals. The hydrogen storage mechanism in Pd-doped carbon-based materials seems to involve the dissociation of H{sub 2} molecule on the decoration points and the bonding between resultant atomic hydrogen and the carbon surface. (author)

  20. Enhancement Effect of Lithium-Doping Functionalization on Hydrogen Adsorption in Metal-Organic Framework

    Science.gov (United States)

    Xia, Liangzhi; Liu, Qing; Wang, Fengling; Li, Yupeng

    Grand canonical Monte-Carlo simulation was carried out to study the effect of linker functionalization by Li atoms. In this work, two new Li-doping structures, MOF-808-Li and MOF-808-OLi were theoretically constructed by physical modification and chemical modification, respectively. The results show that both these methods can improve the hydrogen storage performance significantly, owing to the Li atoms increasing the interaction energy between the hydrogen molecules and the Li-doped MOF-808. Furthermore, MOF-808-OLi shows higher hydrogen capacity in comparison to the H2 adsorption in the MOF-808-Li, this can be attributed to the new adsorption sites created by oxygen atom. The gravimetric adsorption capacity of MOF-808-OLi can reach 3.17wt.% at 77K and 1bar, which are significantly higher than the hydrogen adsorption in the unmodified MOF-808.

  1. Stability and hydrogen adsorption properties of Mg/TiMn2 interface by first principles calculation

    Science.gov (United States)

    Dai, J. H.; Jiang, X. W.; Song, Y.

    2016-11-01

    First principles calculations were carried out to study the stability and hydrogen adsorption properties of Mg/TiMn2 interface. The surface stability and hydrogen adsorption of TiMn2 were explored. The Mn terminated (001) is the most stable surface among the considered surfaces of TiMn2 and TiMn2 surface shows better hydrogen adsorption ability than the pure Mg surface. Two models coupling the Mg(0001) surface and the TiMn2(001) surface with different terminations were constructed to explore the Mg/TiMn2 interface. The Mg(0001)/Mn terminated TiMn2(001) with interface is much more stable than that of Ti terminated system. These two interfaces both show good hydrogen adsorption ability, in which the Mn terminated interface shows - 1.62 eV of hydrogen adsorption energy. The electronic structures of the considered systems are evaluated. The negative adsorption energies of hydrogen on the surface and interface systems are further explained by the analysis of the density of states.

  2. Response of anaerobes to methyl fluoride, 2-bromoethanesulfonate and hydrogen during acetate degradation

    Institute of Scientific and Technical Information of China (English)

    Liping Hao; Fan Lü; Lei Li; Liming Shao; Pinjing He

    2013-01-01

    To use the selective inhibition method for quantitative analysis of acetate metabolism in methanogenic systems,the responses of microbial communities and metabolic activities,which were involved in anaerobic degradation of acetate,to the addition of methyl fluoride (CH3F),2-bromoethanesulfonate (BES) and hydrogen were investigated in a thermophilic batch experiment.Both the methanogenic inhibitors,i.e.,CH3F and BES,showed their effectiveness on inhibiting CH4 production,whereas acetate metabolism other than acetoclastic methanogenesis was stimulated by BES,as reflected by the fluctuated acetate concentration.Syntrophic acetate oxidation was thermodynamically blocked by hydrogen (H2),while H2-utilizing reactions as hydrogenotrophic methanogencsis and homoacetogenesis were correspondingly promoted.Results of PCR-DGGE fingerprinting showed that,CH3F did not influence the microbial populations significantly.However,the BES and hydrogen notably altered the bacterial community structures and increased the diversity.BES gradually changed the methanogenic community structure by affecting the existence of different populations to different levels,whilst H2 greatly changed the abundance of different methanogenic populations,and induced growth of new species.

  3. Response of anaerobes to methyl fluoride, 2-bromoethanesulfonate and hydrogen during acetate degradation.

    Science.gov (United States)

    Hao, Liping; Lü, Fan; Li, Lei; Shao, Liming; He, Pinjing

    2013-05-01

    To use the selective inhibition method for quantitative analysis of acetate metabolism in methanogenic systems, the responses of microbial communities and metabolic activities, which were involved in anaerobic degradation of acetate, to the addition of methyl fluoride (CH3F), 2-bromoethanesulfonate (BES) and hydrogen were investigated in a thermophilic batch experiment. Both the methanogenic inhibitors, i.e., CH3F and BES, showed their effectiveness on inhibiting CH4 production, whereas acetate metabolism other than acetoclastic methanogenesis was stimulated by BES, as reflected by the fluctuated acetate concentration. Syntrophic acetate oxidation was thermodynamically blocked by hydrogen (H2), while H2-utilizing reactions as hydrogenotrophic methanogenesis and homoacetogenesis were correspondingly promoted. Results of PCR-DGGE fingerprinting showed that, CH3F did not influence the microbial populations significantly. However, the BES and hydrogen notably altered the bacterial community structures and increased the diversity. BES gradually changed the methanogenic community structure by affecting the existence of different populations to different levels, whilst H2 greatly changed the abundance of different methanogenic populations, and induced growth of new species.

  4. Microscopic theory of hysteretic hydrogen adsorption in nanoporous materials.

    Science.gov (United States)

    Kang, Joongoo; Wei, Su-Huai; Kim, Yong-Hyun

    2010-02-10

    Understanding gas adsorption confined in nanoscale pores is a fundamental issue with broad applications in catalysis and gas storage. Recently, hysteretic H(2) adsorption was observed in several nanoporous metal-organic frameworks (MOFs). Here, using first-principles calculations and simulated adsorption/desorption isotherms, we present a microscopic theory of the enhanced adsorption hysteresis of H(2) molecules using the MOF Co(1,4-benzenedipyrazolate) [Co(BDP)] as a model system. Using activated H(2) diffusion along the small-pore channels as a dominant equilibration process, we demonstrate that the system shows hysteretic H(2) adsorption under changes of external pressure. For a small increase of temperature, the pressure width of the hysteresis, as well as the adsorption/desorption pressure, dramatically increases. The sensitivity of gas adsorption to temperature changes is explained by the simple thermodynamics of the gas reservoir. Detailed analysis of transient adsorption dynamics reveals that the hysteretic H(2) adsorption is an intrinsic adsorption characteristic in the diffusion-controlled small-pore systems.

  5. First-principles study on hydrogen adsorption on nitrogen doped graphene

    Science.gov (United States)

    Muhammad, Rafique; Shuai, Yong; Tan, He-Ping

    2017-04-01

    In this paper we have investigated the adsorption of Hydrogen on Nitrogen doped graphene in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic and optical properties of hydrogen atoms adsorbed on dopant atoms sites and on carbon atoms neighboring dopant atoms. The effect of doping has been investigated by varying the concentration of doping atoms from 3.125%(one atom of nitrogen in 32 host atoms) to 6.25% (two nitrogen atoms in 32 host atoms). Similarly the effect of adsorption has been investigated by varying the concentration of hydrogen atoms and also varying the adsorption sites. Band structure, partial density of states (PDOS) and optical properties of pure, nitrogen doped and hydrogen adsorbed graphene sheet were calculated using VASP (Vienna ab-initio Simulation Package). The calculated results for pure graphene sheet were then compared with nitrogen doped graphene and Hydrogen adsorbed graphene sheet. It is found that upon nitrogen doping the Dirac point in the graphene band structure shifts below the Fermi Energy level and energy gap appears at the high symmetric K-point. On the other hand, by adsorption of Hydrogen atom, there is further change in the band structure near the Fermi level and also the energy gap at the high symmetric K-point is increased. There is change in the dielectric function and refractive index of the graphene after H atoms adsorption on N-doped graphene. The overall absorption spectra is decreased in case of nitrogen doping and after adsorption process of Hydrogen atoms. However a significant red shift in absorption towards visible range of radiation is found to occur for hydrogen atoms adsorbed on nitrogen doped graphene sheet. The reflectivity peak of graphene increases in low energy region after H adsorption on N-doped graphene. The results can be used to tune the Fermi Energy level and to tailor the optical properties of graphene sheet in visible region.

  6. Removal of Fluoride from Water by Adsorption onto Fired Clay Pots: Kinetics and Equilibrium Studies

    OpenAIRE

    Kofa, G. P.; Gomdje, V. H.; C. Telegang; S. Ndi Koungou

    2017-01-01

    Excessive fluoride in potable water is a serious health problem in rural areas of many developing countries. Hence, there is a need to find a simple and cost-effective method for water defluoridation in such areas. In the northern part of Cameroon, clay pots are used for cooking food and water storage. The firing of these pots consists of intensive burning using fire wood. They were tested as a potential adsorbent for removing excess fluoride from water. Experiments were carried out in a jar ...

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

    Science.gov (United States)

    Yang, Qingyuan; Zhong, Chongli

    2006-01-19

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

  8. 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.

  9. The Adsorption of Isobutyramide at the Mercury/Aqueous Sodium Fluoride Solution Interface

    Science.gov (United States)

    1989-05-01

    Sodium Fluoride Solution Interface by W.R. Fawcett and A.J. Motheo Prepared for Presentation at Electrochemical Society Meeting Los Angeles, CA May...ge Prepared for presentation at: Electrochemical Society Meeting, Los Angeles, CA, May 1989. A#J - 30 "W" The differential capacity of the electrode

  10. Direct Observation of Hydrogen Adsorption Sites and Nanocage Formation in Metal-Organic Frameworks

    Science.gov (United States)

    Yildirim, T.; Hartman, M. R.

    2005-11-01

    The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a secondary role. Equally important, at low temperatures and high-concentration, H2 molecules form unique interlinked high-symmetry nanoclusters with intermolecular distances as small as 3.0 Å and H2 uptake as high as 11 wt %. These results hold the key to optimizing metal-organic framework (MOF) materials for hydrogen storage applications and also suggest that MOFs can be used as templates to create artificial interlinked hydrogen nanocages with novel properties.

  11. Hydrogen fluoride damage to vegetation from peri-urban brick kilns in Asia: a growing but unrecognised problem?

    Science.gov (United States)

    Ahmad, Muhammad Nauman; van den Berg, Leon J L; Shah, Hamid Ullah; Masood, Tariq; Büker, Patrick; Emberson, Lisa; Ashmore, Mike

    2012-03-01

    The rapid urbanisation of many cities in south and south-east Asia has increased the demand for bricks, which are typically supplied from brick kilns in peri-urban areas. We report visible foliar damage to mango, apricot and plum trees in the vicinity of traditional Bull's Trench brick kilns in Peshawar, Pakistan. Visible injury symptoms, hydrogen fluoride concentrations in air, and foliar fluoride concentrations were all greater in the vicinity of brick kilns than at more distant sites, indicating that fluoride emissions from brick kilns were the main cause of damage. Interviews with local farmers established the significant impact of this damage on their livelihoods. Since poorly regulated brick kilns are often found close to important peri-urban agricultural areas, we suggest that this may be a growing but unrecognised environmental problem in regions of Asia where emission control in brick kilns has not been improved.

  12. Preparation and characterization of γ-AlOOH @CS magnetic nanoparticle as a novel adsorbent for removing fluoride from drinking water.

    Science.gov (United States)

    Wan, Zhen; Chen, Wei; Liu, Cheng; Liu, Yu; Dong, Changlong

    2015-04-01

    For this study, a novel adsorbent of γ-AlOOH @CS (pseudoboehmite and chitosan shell) magnetic nanoparticles (ACMN) with magnetic separation capabilities was developed to remove fluoride from drinking water. The adsorbent was first characterized, and then its performance in removing fluoride was evaluated. Kinetic data demonstrated rapid fluoride adsorption with more than 80% fluoride adsorption within the initial 20 min and equilibrium reached in 60 min. Based on the results of kinetic and isotherm models, the fluoride adsorption process on the ACMN's surface was a monolayer adsorption on a homogeneous surface. Thermodynamic parameters presented that the adsorption process is spontaneous and endothermic in nature. The mechanism for the adsorption involved electrostatic interaction and hydrogen bonding. Moreover, the calculated adsorption capacity of the ACMN for fluoride using the Langmuir model was 67.5 mg/g (20°C, pH=7.0±0.1), higher than other fluoride removal adsorbents. This nanoadsorbent performed well over a pH range of 4-10. The study found that PO4(3-) was the co-existing anion most able to hinder the nanoparticle's fluoride adsorption, followed by NO3(-) then Cl(-). Experimental results suggest that ACMN is a promising adsorbent for treating fluoride-contaminated water. Copyright © 2014 Elsevier Inc. All rights reserved.

  13. Absorption, distribution and excretion of inhaled hydrogen fluoride in the rat

    Energy Technology Data Exchange (ETDEWEB)

    Morris, J.B.

    1979-01-01

    Rats were subjected to whole body HF exposure for 6 hrs or to nose-only HF exposure for 1 hr. Total and/or ionic fluoride concentrations in selected tissues were determined at various times following exposure. In rats sacrificed 6 hrs after whole body exposure, dose-dependent increases in lung, plasma, and kidney total and ionic fluoride concentration occurred. Rats excreted more fluoride in the urine after whole body exposure than could be explained by the amount of HF inhaled. Considerable evidence suggests that airborne HF deposits on fur and is then ingested due to preening activity. Urinary fluoride excretion was increased by nose-only exposure. The urinary fluoride excretion accounted for approximately twice the fluoride estimated to be inhaled during exposure. Tissue fluoride concentrations were elevated immediately after nose-only exposure. Fluoride concentrations in lung and kidney returned to control levels within 12 hrs. Plasma fluoride concentration was slightly elevated 24 hrs after the start of the 1 hr exposure but was at control levels at 96 hrs. Immediately following nose-only exposure, lung ionic fluoride concentrations were less than plasma ionic fluoride concentrations suggesting that the fluoride in the lung had reached that site via plasma transport rather than by inhalation. A dose-dependent increase in plasma ionic fluoride concentration occurred after upper respiratory tract HF exposure providing strong evidence that fluoride is absorbed systemically from that site. The plasma ionic fluoride concentration after upper respiratory tract exposure was of sufficient magnitude to account for the plasma fluoride concentrations observed in intact nose-only exposed rats. (ERB)

  14. Discovery of Hydrogen Fluoride in the Cloverleaf Quasar at z = 2.56

    CERN Document Server

    Monje, R R; Peng, R; Lis, D C; Neufeld, D A; Emprechtinger, M; 10.1088/2041-8205/742/2/L21

    2012-01-01

    We report the first detection of hydrogen fluoride (HF) toward a high redshift quasar. Using the Caltech Submillimeter Observatory (CSO) we detect the HF J = 1 - 0 transition in absorption toward the Cloverleaf, a broad absorption line (BAL) quasi-stellar object (QSO) at z=2.56. The detection is statistically significant at the ~ 6 sigma level. We estimate a lower limit of 4 \\times 1014 cm-2 for the HF column density and using a previous estimate of the hydrogen column density, we obtain a lower limit of 1.7 \\times 10-9 for the HF abundance. This value suggests that, assuming a Galactic N(HF)/NH ratio, HF accounts for at least ~10% of the fluorine in the gas phase along the line of sight to the Cloverleaf quasar. This observation corroborates the prediction that HF should be a good probe of the molecular gas at high redshift. Measurements of the HF abundance as a function of redshift are urgently needed to better constrain the fluorine nucleosynthesis mechanism(s).

  15. DISCOVERY OF HYDROGEN FLUORIDE IN THE CLOVERLEAF QUASAR AT z = 2.56

    Energy Technology Data Exchange (ETDEWEB)

    Monje, R. R.; Phillips, T. G.; Lis, D. C.; Emprechtinger, M. [California Institute of Technology, 1200 E. California Blvd., Pasadena, CA 91125-4700 (United States); Peng, R. [Caltech Submillimeter Observatory, 111 Nowelo Street, Hilo, HI 96720 (United States); Neufeld, D. A., E-mail: raquel@caltech.edu [Department of Physics and Astronomy, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 (United States)

    2011-12-15

    We report the first detection of hydrogen fluoride (HF) toward a high-redshift quasar. Using the Caltech Submillimeter Observatory, we detect the HF J = 1-0 transition in absorption toward the Cloverleaf, a broad absorption line quasi-stellar object at z = 2.56. The detection is statistically significant at the {approx}6{sigma} level. We estimate a lower limit of 4 Multiplication-Sign 10{sup 14} cm{sup -2} for the HF column density and using a previous estimate of the hydrogen column density, we obtain a lower limit of 1.7 Multiplication-Sign 10{sup -9} for the HF abundance. This value suggests that, assuming a Galactic N(HF)/N{sub H} ratio, HF accounts for at least {approx}10% of the fluorine in the gas phase along the line of sight to the Cloverleaf quasar. This observation corroborates the prediction that HF should be a good probe of the molecular gas at high redshift. Measurements of the HF abundance as a function of redshift are urgently needed to better constrain the fluorine nucleosynthesis mechanism(s).

  16. Adsorption process of fluoride from drinking water with magnetic core-shell Ce-Ti@Fe3O4 and Ce-Ti oxide nanoparticles.

    Science.gov (United States)

    Abo Markeb, Ahmad; Alonso, Amanda; Sánchez, Antoni; Font, Xavier

    2017-11-15

    Synthesized magnetic core-shell Ce-Ti@Fe3O4 nanoparticles were tested, as an adsorbent, for fluoride removal and the adsorption studies were optimized. Adsorption capacity was compared with the synthesized Ce-Ti oxide nanoparticles. The adsorption equilibrium for the Ce-Ti@Fe3O4 adsorbent was found to occur in Ce-Ti oxides and Ce-Ti@Fe3O4 nanoparticles, respectively. The physical sorption mechanism was estimated using the Dubinin-Radushkevich model. An anionic exchange process between the OH(-) group on the surface of the Ce-Ti@Fe3O4 nanomaterial and the F(-) was involved in the adsorption. Moreover, thermodynamic parameters proved the spontaneous process for the adsorption of fluoride on Ce-Ti@Fe3O4 nanoparticles. The reusability of the material through magnetic recovery was demonstrated for five cycles of adsorption-desorption. Although the nanoparticles suffer slight structure modifications after their reusability, they keep their adsorption capacity. Likewise, the efficiency of the Ce-Ti@Fe3O4 was demonstrated when applied to real water to obtain a residual concentration of F(-) below the maximum contaminated level, 1.5mg/L (WHO, 2006). Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Shape of the hydrogen adsorption regions of MOF-5 and its impact on the hydrogen storage capacity

    Science.gov (United States)

    Cabria, I.; López, M. J.; Alonso, J. A.

    2008-11-01

    The adsorption of molecular hydrogen on a metal-organic framework (MOF) material, MOF-5, has been studied using the density-functional formalism. The calculated potential-energy surface shows that there are two main adsorption regions: both near the OZn4 oxide cores at the vertices of the cubic skeleton of MOF-5. The adsorption energies in those regions are between 100 and 130 meV/molecule. Those adsorption regions have the shape of long, wide, and deep connected trenches and passage of the molecule between regions needs to surpass small barriers of 30-50 meV. The shape of these regions, and not only the presence of metal atoms, explains the large storage capacity measured for MOF-5. The elongated shape explains why some authors have previously identified only one type of adsorption site, associated to the Zn oxide core, and others identified two or three sites. One should consider adsorption regions rather than adsorption sites. A third region of adsorption is near the benzenic rings of the MOF-5. We have also analyzed the possibility of dissociative chemisorption. The chemisorption energy with respect to two separated H atoms is 1.33 eV/H atom; but, since dissociating the free molecule costs 4.75 eV, the physisorbed H2 molecule is more stable than the dissociated chemisorbed state by about 2 eV. Dissociation of the adsorbed molecule costs less energy, but the dissociation barrier is still high.

  18. 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.

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

    Science.gov (United States)

    Fellah, Mehmet Ferdi

    2017-02-01

    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.

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

    Science.gov (United States)

    Poirier, Eric; Dailly, Anne

    2009-05-01

    Hydrogen adsorption measurements and modelling for the Zn-based microporous metal-organic framework (MOF) Zn4O(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, Zn4O(1,4-benzenedicarboxylate)3, IRMOF-1, presented recently. It is found that both materials adsorb hydrogen by similar mechanisms.

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

    Science.gov (United States)

    Poirier, Eric; Dailly, Anne

    2009-05-20

    Hydrogen adsorption measurements and modelling for the Zn-based microporous metal-organic framework (MOF) Zn4O(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, Zn4O(1,4-benzenedicarboxylate)3, IRMOF-1, presented recently. It is found that both materials adsorb hydrogen by similar mechanisms.

  2. Adsorption of hydrogen on clean and modified magnesium films

    DEFF Research Database (Denmark)

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

    2006-01-01

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

  3. 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

  4. First-principles study of hydrogen adsorption on Mo(1 1 0)

    Science.gov (United States)

    Zhou, Y. G.; Zu, X. T.; Nie, J. L.; Xiao, H. Y.

    2008-07-01

    First-principles calculations based on density functional theory-generalized gradient approximation method have been performed for hydrogen (H) adsorption on Mo(1 1 0) surface. For various coverages, the hollow (hol) site was found to be the most stable binding site. The adsorption energy of this site was slightly increased as the increasing of hydrogen coverage. Subsurface (sub) occupation at low and medium coverages was ruled out while it became to be stable at the coverage of 1 ML. This is also supported by the potential energy surface (PES) study for hydrogen diffusing from hol to sub site. It's interesting to find a surface reconstruction at the coverage of 1 ML, which is characterized by the lateral shift of the topmost layer for the sub adsorption. At higher coverage, the local density of states (LDOS) analysis showed that a new peak was clearly visible which was ascribed to a surface state induced by hydrogen adsorption. This surface state was mostly localized on the hydrogen atom and the first Mo layer, implying the hybridization of the hydrogen 1s states and the Mo metal states.

  5. Hydrogen adsorption properties of metal-organic frameworks within the density-functional based tight-binding approach

    OpenAIRE

    BASSEM ASSFOUR; THAER ASSAAD; ADNAN ODEH

    2014-01-01

    Practical methods for hydrogen storage are still a prime challenge in the realization of an energy economy based on Hydrogen. Metal organic frameworks (MOFs) are crystalline ultra-porous materials with ability to trap and store voluminous amounts of gas molecules. MOFs represent an encouraging storage method relying on their enormous surface area. However, MOFs show reduced hydrogen uptake at room temperature due to low adsorption energy of hydrogen. To increase the adsorption uptake of MOFs ...

  6. 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)

  7. Surface morphology of orthorhombic Mo2C catalyst and high coverage hydrogen adsorption

    Science.gov (United States)

    Wang, Tao; Tian, Xinxin; Yang, Yong; Li, Yong-Wang; Wang, Jianguo; Beller, Matthias; Jiao, Haijun

    2016-09-01

    High coverage hydrogen adsorption on twenty two terminations of orthorhombic Mo2C has been systematically studied by using density functional theory and ab initio thermodynamics. Hydrogen stable coverage on the surfaces highly depends on temperatures and H2 partial pressure. The estimated hydrogen desorption temperatures under ultra-high vacuum condition on Mo2C are in reasonable agreement with the available temperature-programmed desorption data. Obviously, hydrogen adsorption can affect the surface stability and therefore modify the surface morphology of Mo2C. Upon increasing the chemical potential of hydrogen which can be achieved by increasing the H2 partial pressure and/or decreasing the temperature, the proportions of the (001), (010), (011) and (100) surfaces increase, while those of the (101), (110) and (111) surfaces decrease. Among these surfaces, the (100) surface is most sensitive upon hydrogen adsorption and the (111) surface is most exposed under a wide range of conditions. Our study clearly reveals the role of hydrogen on the morphology of orthorhombic Mo2C catalyst in conjugation with hydro-treating activity.

  8. 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

    with the adsorption energy of the central, C, N, O, or S atom, the scaling constant depending only on x. A model is proposed to understand this behavior. The scaling model is developed into a general framework for estimating the reaction energies for hydrogenation and dehydrogenation reactions.......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...

  9. Hydrogen fluoride toward luminous nearby galaxies: NGC 253 and NGC 4945

    Energy Technology Data Exchange (ETDEWEB)

    Monje, R. R.; Lis, D. C.; Phillips, T. G. [California Institute of Technology, 1200 East California Boulevard, Pasadena, CA 91125-4700 (United States); Lord, S. [Infrared Processing and Analysis Center, California Institute of Technology, MS 100-22, Pasadena, CA 91125 (United States); Falgarone, E. [LERMA/LRA, Ecole Normale Supérieure and Observatoire de Paris, 24 rue Lhomond, F-75005 Paris (France); Neufeld, D. A. [Department of Physics and Astronomy, Johns Hopkins University, 3400 North Charles Street, Baltimore, MD 21218 (United States); Güsten, R., E-mail: raquel@caltech.edu [Max-Planck Institut für Radioastronomie, Auf dem Hügel 69, D-53121 Bonn (Germany)

    2014-04-10

    We present the detection of hydrogen fluoride (HF) in two luminous nearby galaxies, NGC 253 and NGC 4945 using the Heterodyne Instrument for the Far-Infrared on board the Herschel Space Observatory. The HF line toward NGC 253 has a P-Cygni profile, while an asymmetric absorption profile is seen toward NGC 4945. The P-Cygni profile in NGC 253 suggests an outflow of molecular gas with a mass of M(H{sub 2}){sub out} ∼ 1 × 10{sup 7} M {sub ☉} and an outflow rate as large as M-dot ∼6.4 M {sub ☉} yr{sup –1}. In the case of NGC 4945, the axisymmetric velocity components in the HF line profile are compatible with the interpretation of a fast-rotating nuclear ring surrounding the nucleus and the presence of inflowing gas. The gas falls into the nucleus with an inflow rate of ≤1.2 M {sub ☉} yr{sup –1}, inside an inner radius of ≤200 pc. The gas accretion rate to the central active galactic nucleus is much smaller, suggesting that the inflow may be triggering a nuclear starburst. From these results, the HF J = 1-0 line is seen to provide an important probe of the kinematics of absorbing material along the sight-line to nearby galaxies with bright dust continuum and a promising new tracer of molecular gas in high-redshift galaxies.

  10. Herschel/HIFI Observations of Hydrogen Fluoride Toward Sagittarius B2(M)

    CERN Document Server

    Monje, R R; Phillips, T G; Lis, D C; Goldsmith, P F; Bergin, E A; Bell, T A; Neufeld, D A; Sonnentrucker, P; 10.1088/2041-8205/734/1/L23

    2011-01-01

    Herschel/HIFI observations have revealed the presence of widespread absorption by hydrogen fluoride (HF) J = 1-0 rotational transition, toward a number of Galactic sources. We present observations of HF J = 1-0 toward the high-mass star-forming region Sagittarius B2(M). The spectrum obtained shows a complex pattern of absorption, with numerous features covering a wide range of local standard of rest velocities (-130 to 100 km -1). An analysis of this absorption yields HF abundances relative to H2 of ~1.3 {\\times}10-8, in most velocity intervals. This result is in good agreement with estimates from chemical models, which predict that HF should be the main reservoir of gas-phase fluorine under a wide variety of interstellar conditions. Interestingly, we also find velocity intervals in which the HF spectrum shows strong absorption features that are not present, or are very weak, in spectra of other molecules, such as 13CO (1-0) and CS (2-1). HF absorption reveals components of diffuse clouds with small extinctio...

  11. Hydrogen Fluoride toward Luminous Nearby Galaxies: NGC 253 and NGC 4945

    CERN Document Server

    Monje, R R; Falgarone, E; Lis, D C; Neufeld, D A; Phillips, T G; Güsten, R

    2014-01-01

    We present the detection of hydrogen fluoride, HF, in two luminous nearby galaxies NGC 253 and NGC 4945 using the Heterodyne Instrument for the Far-Infrared (HIFI) on board the Herschel Space Observatory. The HF line toward NGC 253 has a P-Cygni profile, while an asymmetric absorption profile is seen toward NGC 4945. The P-Cygni profile in NGC 253 suggests an outflow of molecular gas with a mass of M(H$_2$)$_{out}$ $\\sim$ 1 $\\times$ 10$^7$ M$_\\odot$ and an outflow rate as large as \\.{M} $\\sim$ 6.4 M$_\\odot$ yr$^{-1}$. In the case of NGC 4945, the axisymmetric velocity components in the HF line profile is compatible with the interpretation of a fast-rotating nuclear ring surrounding the nucleus and the presence of inflowing gas. The gas falls into the nucleus with an inflow rate of $\\le$ 1.2 M$_\\odot$ yr$^{-1}$, inside a inner radius of $\\le$ 200 pc. The gas accretion rate to the central AGN is much smaller, suggesting that the inflow can be triggering a nuclear starburst. From these results, the HF $J = 1-0$ ...

  12. Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization

    Energy Technology Data Exchange (ETDEWEB)

    Mazack, Michael J. M., E-mail: mazack@mazack.org [Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street, SE, Minneapolis, Minnesota 55455-0431 (United States); Gao, Jiali, E-mail: gao@jialigao.org [Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant Street, SE, Minneapolis, Minnesota 55455-0431 (United States); State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, Jilin Province 130028 (China)

    2014-05-28

    The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

  13. Gain generator optimization for hydrogen fluoride overtone and fundamental chemical lasers

    Science.gov (United States)

    Duncan, William A.; Patterson, Stanley P.; Graves, Bruce R.; Sollee, Jeffrey L.; Yonehara, Gordon N.; Dering, John P.

    1993-06-01

    The hydrogen fluoride (HF) chemical laser is the baseline concept for SDIO space based laser (SBL) weapons systems. Ground based tests at power levels appropriate for this application have been demonstrated. Because the brightness of a laser beam projected to the far field is inversely proportional to the square of the wavelength, shorter wavelengths are desirable to enhance brightness on target. Development of the HF overtone chemical laser ((lambda) equals 1.3 - 1.4 micrometers ) as a growth technology for SBL applications has proceeded rapidly during the past several years. This paper reviews the parametric characterization and optimization of the Hypersonic, Low-Temperature (HYLTE) nozzle concept for HF overtone and HF fundamental performance. The experiments utilize advanced multilayer dielectric coatings on uncooled silicon substrates. The experimental results reported include laser power, small signal gain, mode footprint, and spectral content. The design of a multiple nozzle HYLTE module as a building block to an advanced high power HF chemical laser device is presented. Design philosophy emphasizes traceability from an intermediate size linear module to a full scale cylindrical gain generator for SBL applications. The key issues addressed are power scalability, fabricability, regenerative cooling capability, and thermal/structural performance.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2008-12-01

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

  15. Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: a density-functional theory study.

    Science.gov (United States)

    Li, Yanfang; Zhang, Ping; Sun, Bo; Yang, Yu; Wei, Yinghui

    2009-07-21

    We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is systematically studied for a wide range of coverage Theta [from 0.11 to 2.0 monolayers (ML)] and adsorption sites. In the coverage range 0 atomic hydrogen as well as the activation barriers for hydrogen penetration from the on-surface to the subsurface sites are also presented at low coverage. At high coverage of 1.0 < Theta < or = 2.0, it is found that the coadsorption configuration with 1.0 monolayer of H residing on the surface fcc sites and the remaining (Theta-1.0) monolayer of H occupying the subsurface tetra-I sites is most energetically favorable. The resultant H-Mg-H sandwich structure for this most stable coadsorption configuration displays similar spectral features to the bulk hydride MgH(2) in the density of states. The other properties of the H/Mg(0001) system including the charge distribution, the lattice relaxation, the work function, and the electronic density of states are also studied and discussed in detail. It is pointed out that the H-Mg chemical bonding during surface hydrogenation displays a mixed ionic/covalent character.

  16. Quantifying residual hydrogen adsorption in low-temperature STMs

    Science.gov (United States)

    Natterer, F. D.; Patthey, F.; Brune, H.

    2013-09-01

    We report on low-temperature scanning tunneling microscopy observations demonstrating that individual Ti atoms on hexagonal boron nitride dissociate and adsorb hydrogen without measurable reaction barrier. The clean and hydrogenated states of the adatoms are clearly discerned by their apparent height and their differential conductance revealing the Kondo effect upon hydrogenation. Measurements at 50 K and 5 × 10- 11 mbar indicate a sizable hydrogenation within only 1 h originating from the residual gas pressure, whereas measurements at 4.7 K can be carried out for days without H2 contamination problems. However, heating up a low-T STM to operate it at variable temperature results in very sudden hydrogenation at around 17 K that correlates with a sharp peak in the total chamber pressure. From a quantitative analysis we derive the desorption energies of H2 on the cryostat walls. We find evidence for hydrogen contamination also during Ti evaporation and propose a strategy on how to dose transition metal atoms in the cleanliest fashion. The present contribution raises awareness of hydrogenation under seemingly ideal ultra-high vacuum conditions, it quantifies the H2 uptake by isolated transition metal atoms and its thermal desorption from the gold plated cryostat walls.

  17. Effect of Low-Molecule Organic Acids on Soil Adsorption of Fluoride%低分子有机酸对土壤氟吸附的影响

    Institute of Scientific and Technical Information of China (English)

    陈景奎; 于群英; 鲁红侠

    2001-01-01

    用等温平衡吸附法研究了柠檬酸、草酸对砂姜黑土和潮土氟吸附的影响,提出了有机酸影响氟吸附的可能机理。实验结果表明,有机酸对土壤氟吸附有较大的影响:(1)当有机酸处于低浓度时,土壤氟吸附量随浓度升高而增加;高浓度时,土壤氟吸附量随有机酸浓度升高而降低;(2)在有机酸存在条件下,土壤氟的吸附量与平衡氟浓度间呈极显著的直线正相关或负相关。%With the isothermal balance adsorption method,effect of citric acid and oxalic acid on fluoride adsorption by shajiang black soil and fluvio-aquic soil was investigated and their possible mechanism verified.The results showed that the effect was significant.(1)When the concentration of the organic acid was low,soil adsorption of fluoride rose with the concentration of the organic acid,and when the concentration of organic acids was high,it dropped with rise in the concentration,and (2)in the presence of the organic acids,soil adsorption of fluoride showed an extremely significant linear positive (or negative) correlationship with balanced fluoride concentration in the soil.

  18. Structure sensitive adsorption of hydrogen on ruthenium and ruthenium-silver catalysts supported on silica

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, N.

    1999-02-12

    Supported metal catalysts typically consist of particles with sizes less than 10 nm, and because of the small crystallite size, low coordination number sites (edges and corners) represent a significant fraction of all surface sites. Furthermore, it has been demonstrated that adsorption rates can be much greater at these low coordination sites than on basal plane sites. What has not been generally appreciated, however, is that preferential adsorption at edge and corner sites may explain the mechanism by which a promoter, or the addition of a second metal to form a bimetallic, can alter the selectivity and rate of reaction. For example, the measurements of hydrogen adsorption onto supported Ru-Ag catalysts show marked decreases in the amount of hydrogen adsorbed relative to the amount adsorbed on Ru catalysts. Although it is known that Ag does not dissociatively adsorb hydrogen, this decrease cannot be explained by a simple one-to-one site blocking mechanism unless Ag preferentially populates edges and corners, thereby reducing the number of Ru edge sites. Indeed, Monte Carlo simulations of Ru-Group IB metal catalysts predict that Group IB metal atoms preferentially populate corner and edge sites of ruthenium crystals. This evidence, taken together, suggests that adsorption occurs preferentially at Ru corner and edge sites, which act as portals onto basal planes. A model based on this portal theory for hydrogen adsorption onto supported ruthenium bimetallic catalysts has been developed using a rate equation approach. Specifically, the model accounts for the following features: (1) preferential adsorption through portals, (2) basal plane site-energy multiplicity, and (3) hydrogen spillover onto the support. A comparison of model predictions with experiment is presented for different concentration of Ag in Ru-Ag catalysts. The portal model of hydrogen adsorption can explain the observed decreased in the amount of hydrogen adsorbed on Ru-Ag catalysts. The model can be

  19. 海藻酸镧颗粒除氟研究:吸附剂物性和吸附机理%Fluoride Removal by Lanthanum Alginate Bead:Adsorbent Characterization and Adsorption Mechanism

    Institute of Scientific and Technical Information of China (English)

    霍亚坤; 丁文明; 黄霞; 徐静年; 赵梦华

    2011-01-01

    Lanthanum alginate bead is a new, highly active adsorbent. In the present study, we investigated its adsorption performance and its adsorption mechanism. The adsorption isotherm for fluoride onto lanthanum alginate bead fits the Langmuir model well, and the maximum adsorption capacity is 197.2 mg·g-1. X-ray diffraction shows the amorphous nature of lanthanum alginate bead, which allows for better accessibility to fluoride and thus better activity. Infrared spectra of lanthanum alginate bead before and after adsorption confirm its stable skeletal structure.Scanning electron microscopy shows that the dense surface structure of the adsorbent appear cracks after adsorption.The adsorption mechanism of lanthanum alginate bead is considered as an ion exchange between F- and Cl- or OH-,as verified from the adsorbent and the solution by pH effect, energy dispersive X-ray, and ion chromatography.

  20. Hydrogen sulfide adsorption on MOFs and MOF/graphite oxide composites.

    Science.gov (United States)

    Petit, Camille; Mendoza, Barbara; Bandosz, Teresa J

    2010-12-03

    Composites of a copper-based metal-organic framework (MOF) and graphite oxide (GO) were tested for hydrogen sulfide removal at ambient conditions. In order to understand the mechanisms of adsorption, the initial and exhausted samples were analyzed by various techniques including X-ray diffraction, Fourier transform infrared spectroscopy, thermogravimetric analyses, and sorption of nitrogen. Compared to the parent materials, an enhancement in hydrogen sulfide adsorption was found. It was the result of physical adsorption of water and H(2)S in the pore space formed at the interface between the MOF units and the graphene layers where the dispersive forces are the strongest. Besides physisorption, reactive adsorption was found as the main mechanism of retention. H(2)S molecules bind to the copper centers of the MOF. They progressively react with the MOF units resulting in the formation of copper sulfide. This leads to the collapse of the MOF structure. Water enhances adsorption in the composites as it allows the dissolution of hydrogen sulfide.

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

    Science.gov (United States)

    Brown, Craig

    2008-03-01

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

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

    Science.gov (United States)

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

    2017-04-07

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

  3. Electrochemical Peltier heat for the adsorption and desorption of hydrogen on a platinized platinum electrode in sulfuric acid solution

    Energy Technology Data Exchange (ETDEWEB)

    Shibata, Shigeo; Sumino, M.P.

    1985-01-01

    The electrochemical Peltier heat for the surface hydrogen process at a pt-Pt electrode in 0.5 M H/sub 2/SO/sub 4/ solution was measured under controlled-potential and controlled-current polarizations using a thick film thermistor electrode. The observed Peltier heat is related to the entropy change of the reversible hydrogen process. In the hydrogen potential region, four stepwise heat changes were observed. These heat changes correspond to the adsorptions of four hydrogen species with different adsorption strengths, respectively. The most weakly bonded hydrogen species Hsub(w) exhibited the largest Peltier heat. This is possibly due to the strong interaction of Hsub(w) with the water molecules of the solvent. Peltier effects for the other three adsorption species are explained in terms of the nature of the adsorption sites where hydrogen atoms adsorb with a different mobility or vibrational movement, resulting in a different entropy. (orig.).

  4. Adsorption of fluoride in aqueous solutions using KMnO{sub 4}-modified activated carbon derived from steam pyrolysis of rice straw

    Energy Technology Data Exchange (ETDEWEB)

    Daifullah, A.A.M. [Hot Lab. Centre, Atomic Energy Authority, Cairo (Egypt); Yakout, S.M. [Hot Lab. Centre, Atomic Energy Authority, Cairo (Egypt)]. E-mail: yakout_2004@yahoo.com; Elreefy, S.A. [Hot Lab. Centre, Atomic Energy Authority, Cairo (Egypt)

    2007-08-17

    Fluoride in drinking water above permissible levels is responsible for human and skeletal fluorosis. In this study, activated carbons (AC) prepared by one-step steam pyrolysis of rice straw at 550, 650, 750 deg. C, respectively, were modified by liquid-phase oxidation using HNO{sub 3}, H{sub 2}O{sub 2} and KMnO{sub 4}. Characterization of these 12 carbons was made by their surface area, porosity, acidity, basicity, pH{sub pzc}, pH and ability to remove fluoride anion. Based on the data of the latter factor, the RS{sub 2}/KMnO{sub 4} carbon was selected. Along with batch adsorption studies, which involve effect of pH, adsorbate concentration, adsorbent dosage, contact time, temperature, and Co-ions (SO{sub 4} {sup 2-}, Cl{sup -}, Br{sup -}). The effects of natural organic matter (NOM) were also made to remove the fluoride from natural water. On the basis of kinetic studies, specific rate constants involved in the adsorption process using RS{sub 2}/KMnO{sub 4} carbon was calculated and second-order adsorption kinetics was observed. Equation isotherms such as Langmuir (L), Freundlich (F), Langmuir-Freundlich (LF) and Dubinin-Radushkevich (DR) were successfully used to model the experimental data. From the DR isotherm parameters, it was considered that the uptake of F{sup -} by RS{sub 2}/KMnO{sub 4} carbon proceeds by an ion-exchange mechanism (E = 10.46 kJ mol{sup -1}). The thermodynamic parameters of fluoride sorption were calculated and the sorption process was chemical in nature. The ability of RS{sub 2}/KMnO{sub 4} to remove F{sup -} from Egyptian crude phosphoric acid (P{sub 2}O{sub 5} = 48.42%) was tested and the adsorption capacity of F{sup -} in H{sub 3}PO{sub 4} was greater than that in distilled water. This is may be due to fluoride adsorption enhanced at lower pH of crude acid.

  5. High-capacity hydrogen and nitric oxide adsorption and storage in a metal-organic framework.

    Science.gov (United States)

    Xiao, Bo; Wheatley, Paul S; Zhao, Xuebo; Fletcher, Ashleigh J; Fox, Sarah; Rossi, Adriano G; Megson, Ian L; Bordiga, S; Regli, L; Thomas, K Mark; Morris, Russell E

    2007-02-07

    Gas adsorption experiments have been carried out on a copper benzene tricarboxylate metal-organic framework material, HKUST-1. Hydrogen adsorption at 1 and 10 bar (both 77 K) gives an adsorption capacity of 11.16 mmol H2 per g of HKUST-1 (22.7 mg g(-)1, 2.27 wt %) at 1 bar and 18 mmol per g (36.28 mg g(-)1, 3.6 wt %) at 10 bar. Adsorption of D2 at 1 bar (77 K) is between 1.09 (at 1 bar) and 1.20(at recovered on exposure of the resulting complex to water is enough to be biologically active, completely inhibiting platelet aggregation in platelet rich plasma.

  6. Hydrogen Adsorption Studies Using Surface Acoustic Waves on Nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    A.B. Phillips; G. Myneni; B.S. Shivaram

    2005-06-13

    Vanadium nanoparticles, on the order of 20 nm, were deposited on a quartz crystal surface acoustic wave resonator (SAW) using a Nd:YAG pulsed laser deposition system. Due to the high Q and resonant frequency of the SAW, mass changes on the order of 0.1 nanogram can be quantitatively measured. Roughly 60 nanogram of V was deposited on the SAW for these experiments. The SAW was then moved into a hydrogen high pressure cell.At room temperature and 1 atmosphere of hydrogen pressure, 1 wt% H, or H/V {approx} 0.5 (atomic ratio) absorption was measured.

  7. Ab initio study of adsorption of molecular hydrogen on microporous metal-organic frameworks.

    Science.gov (United States)

    Hamel, Sébastien; Côté, Michel

    2004-03-01

    In the ongoing search for promising compounds for hydrogen storage, novel porous metal-organic frameworks (MOF) have been discovered recently [1]. Well defined binding sites were deduced from inelastic neutron scattering (INS) spectroscopy of the rotational transitions of the adsorbed molecular hydrogen. In light of this discovery we performed ab initio density functional theory (DFT) calculations of the adsorption of molecular hydrogen on this class of microporous MOF to compare different adsorption sites. Different approximations for the exchange-correlation potentials were accessed for a set of relevant properties such as binding energy, energetically favored configuration and distance between the adsorbents and adsorbates. In particular, theoretical rotational spectra of the adsorbed H2 were obtained that could be compared to the experimental INS spectra. [1] Rosi et al., Science Vol. 300, 1127 (2003)

  8. Temperature-dependent adsorption of hydrogen, deuterium, and neon on porous Vycor glass

    Science.gov (United States)

    Huber, T. E.; Scardino, D.; Tsou, H. L.

    1995-10-01

    Adsorption isotherms of H2, D2, and Ne have been measured in the temperature range from 15 K to the corresponding critical points in samples of porous Vycor glass. From the Brunauer-Emmett-Teller theory the surface layer coverages are determined. These are found to be temperature dependent. A model-independent approach allows us to fit the data for coverages ranging from submonolayer to thin film, below capillary condensation, for each adsorbate at all temperatures with a temperature-independent curve. This characteristic curve represents the distribution of adsorption sites versus the adsorption potential. In the intermediate coverage range, the isotherms exhibit the modified Frenkel-Halsey-Hill (FHH) behavior. The adsorption saturates for low-adsorption potentials. The characteristic curve is a useful universal curve since it is roughly the same for the three species investigated. We examine the relative strengths of the surface potentials and densities of the two isotopic modifications of hydrogen and of the more classical Ne adsorbed on porous Vycor glass. The characteristic adsorption curve is compared with results from two models for the adsorbate: Dubinin's isotherm for microporous solids and its extension to rough surfaces which places importance on the porosity of the surface, and Halsey's model, which is an extension of the FHH isotherm that takes into account the long-range variations of substrate adsorption potential.

  9. ADSORPTION OF TANNIN FROM AQUEOUS SOLUTION ONTO MACROPOROUS CROSSLINKED POLY(N—VINYL—ACETAMIDE)VIA HYDROGEN BONDING

    Institute of Scientific and Technical Information of China (English)

    XUMancai; XUMingcheng; 等

    2000-01-01

    A Strongly hydrophilic hydrogen-bonding adsorbent-macroporous crosslinked Poly(Nvinyl-acetamide),which contain both hydrogen bond acceptor and donator,was synthesized.Adsorption mechanism and dynamic adsorption of tannin from aqueous solution onto the adsorbent were investigated.Most of the differntial adsorption heats for various adsorption capacities calculated from the adsorption isotherms according to Clapeyron-Clausius equation lay in the range of hydrogen bond energy(8-50J/mol).Adsorption properties of the adsorbent were studied in detail.These results revealed a hydrogen bonding mechanism of the adsorption of tannin from aqueous solution onto the adsorbent.The result of the dynamic adsorption of tanning with the initial concentration under 600mg/L showed that the adsorption rate of tannin exceeded 90% when the flow rate was 3BV/h and the effluent volume reached 100BV.Therefore,the developed hydrogen-bonding adsorbent-macroporous crosslinked poly(N-vinyl-acetamide)-is an excellent adsorbent to remove tannin from extract of natural products,and has great value in application.

  10. 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.

  11. Fluoride adsorption by doped and un-doped magnetic ferrites CuCe(x)Fe(2-x)O4: Preparation, characterization, optimization and modeling for effectual remediation technologies.

    Science.gov (United States)

    Rehman, Muhammad Abdur; Yusoff, Ismail; Alias, Yatimah

    2015-12-15

    A series of doped and un-doped magnetic adsorbents CuCexFe2-xO4 (x=0.0-0.5) for fluoride were prepared with the micro-emulsion method. Fluoride adsorption was optimized for solution pH, temperature, contact time, and initial concentration and was monitored via normal phase ion chromatography (IC). The effect of concomitant anions was also explored to perform and simulate competitive fluoride adsorption in real water samples. Optimal adsorption was discovered by a simple quadratic model based on central composite design (CCD) and the response surface method (RSM). The adsorption, electrochemical and magnetic properties were compared between doped and un-doped ferrites. Doped ferrites (x=0.1-0.5) were found to be superior to un-doped ferrites (x=0) regarding the active sites, functional groups and fluoride adsorption. The characterization, optimization and application results of the doped ferrites indicated enhanced fluoride adsorption and easy separation with a simple magnet.

  12. Adsorption of hydrogen sulphide on Metal-Organic Frameworks

    NARCIS (Netherlands)

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

    2013-01-01

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

  13. Design for hydrogen storage materials via observation of adsorption sites by computer tomography.

    Science.gov (United States)

    Zhang, Li; Wang, Qi; Liu, Ying-Chun

    2007-05-03

    An effective method denoted as "computer tomography for materials" (mCT) was employed to study the adsorption sites inside metal-organic frameworks (MOFs) at any positions and any view angles. For MOF-5, the first adsorption site alpha(-COO)3 was clearly observed from the mCT images; it locates at the position where three -COO groups joined like a cup. There are four alpha(-COO)3 sites around the Zn4O cluster. Two of them located at the diagonal of the Zn4O cluster are in the same plane "A", whereas the other two equivalent adsorption sites are in another plane "B", which is about 5.4 A away from the plane A. It was found that the electronegativity of oxygen atoms is very important to the adsorption of hydrogen molecules. The hydrogen amount adsorbed in MOFs might be enhanced by introducing some strong electronegative atoms to the organic linkers or frameworks. On the basis of this point of view, five new MOF materials were designed. The adsorbed amounts both in number of hydrogen molecules per unit cell and weight uptake for all of the designed MOFs were calculated. The adsorption amounts of designed MOFs were improved, and the amount for MOF-d5 at 1 bar is as high as 3.7 wt %. It is nearly 5-6 times of that of MOF-5 as a whole. It can be observed that extra adsorption sites were formed in the pores and the effective occupation rate of pore space was obviously improved viewing from the mCT images. These results may give helpful suggestions for the synthetic experimentalists.

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

    Science.gov (United States)

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

    2017-06-01

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

  15. New insights about the hydrogen bonds formed between acetylene and hydrogen fluoride: π ⋯ H, C ⋯ H and F ⋯ H

    Science.gov (United States)

    Silva, Denize S.; Oliveira, Boaz G.

    2017-02-01

    A theoretical study of hydrogen bond strength and bond properties in the C2H2 ⋯(HF)-T, C2H2 ⋯ 2(HF)-T, C2H2 ⋯ 2(HF), C2H2 ⋯ 3(HF) and C2H2 ⋯ 4(HF) complexes was carried out at the B3LYP/6-311 ++G(d,p) theory level. In these systems, a strength competition between the π ⋯ H and C ⋯ H interactions was examined. Specifically the F ⋯ H hydrogen bond, its properties were studied through a comparison between the hydrogen fluoride and the higher-order complexes (trimer, tetramer and pentamer). Regarding the electronic properties, the hydrogen bond strength could not be determined by the supermolecule approach. Thus, the hydrogen bond energies were computed via NBO calculations. Additionally to NBO, the ChelpG charge calculations were used to interpret the intermolecular charge transfer. The QTAIM integrations were useful to predict the covalent character of the π ⋯ H, C ⋯ H and F ⋯ H hydrogen bonds. Moreover, values of hybrid orbitals (s and p) and atomic radii were also determined in order to justify the red shifts in the stretch frequencies of the Hsbnd F bonds.

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

    Science.gov (United States)

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

    2013-03-01

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

  17. High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane

    Science.gov (United States)

    Usvyat, Denis

    2015-09-01

    A multilevel hierarchical ab initio protocol for calculating adsorption on non-conducting surfaces is presented. It employs fully periodic treatment, which reaches local Møller-Plesset perturbation theory of second order (MP2) with correction for the basis set incompleteness via the local F12 technique. Post-MP2 corrections are calculated using finite clusters. That includes the coupled cluster treatment in the local and canonical frameworks (up to perturbative quadruples) and correlated core (with MP2). Using this protocol, the potential surface of hydrogen molecules adsorbed on graphane was computed. According to the calculations, hydrogen molecules are adsorbed on graphane in a perpendicular to the surface orientation with the minimum of the potential surface of around -3.6 kJ/mol located at the distance of 3.85 Å between the bond center of the hydrogen molecule and the mid-plane of graphane. The adsorption sites along the path from the downward-pointing carbon to the ring center of the graphane are energetically virtually equally preferable, which can enable nearly free translations of hydrogen molecules along these paths. Consequently, the hydrogen molecules on graphane most likely form a non-commensurate monolayer. The analysis of the remaining errors reveals a very high accuracy of the computed potential surface with an error bar of a few tenths of a kJ/mol. The obtained results are a high-precision benchmark for further theoretical and experimental studies of hydrogen molecules interacting with graphane.

  18. High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane

    Energy Technology Data Exchange (ETDEWEB)

    Usvyat, Denis, E-mail: denis.usvyat@chemie.uni-regensburg.de [Institute for Physical and Theoretical Chemistry, Universität Regensburg, Universitätsstrasse 31, D-93040 Regensburg (Germany)

    2015-09-14

    A multilevel hierarchical ab initio protocol for calculating adsorption on non-conducting surfaces is presented. It employs fully periodic treatment, which reaches local Møller-Plesset perturbation theory of second order (MP2) with correction for the basis set incompleteness via the local F12 technique. Post-MP2 corrections are calculated using finite clusters. That includes the coupled cluster treatment in the local and canonical frameworks (up to perturbative quadruples) and correlated core (with MP2). Using this protocol, the potential surface of hydrogen molecules adsorbed on graphane was computed. According to the calculations, hydrogen molecules are adsorbed on graphane in a perpendicular to the surface orientation with the minimum of the potential surface of around −3.6 kJ/mol located at the distance of 3.85 Å between the bond center of the hydrogen molecule and the mid-plane of graphane. The adsorption sites along the path from the downward-pointing carbon to the ring center of the graphane are energetically virtually equally preferable, which can enable nearly free translations of hydrogen molecules along these paths. Consequently, the hydrogen molecules on graphane most likely form a non-commensurate monolayer. The analysis of the remaining errors reveals a very high accuracy of the computed potential surface with an error bar of a few tenths of a kJ/mol. The obtained results are a high-precision benchmark for further theoretical and experimental studies of hydrogen molecules interacting with graphane.

  19. High-temperature adsorption layers based on fluoridated polyimide and diatomite carrier

    Science.gov (United States)

    Yakovleva, E. Yu.; Shundrina, I. K.; Gerasimov, E. Yu.

    2017-09-01

    A way of preparing separation layers by the pyrolysis of fluorinated polyimide obtained from 2,4,6-trimethyl- m-phenylenediamine (2,4,6-TM mPDA) and 2,2-bis(3',4'-dicarboxyphenyl)hexafluoropropane (6FDA) applied onto a diatomite carrier is described. Thermogravimetry, elemental analysis, low-temperature nitrogen adsorption, high-resolution electron microscopy, and gas chromatography are used to study changes in the texture and chromatographic characteristics of these layers. It is found that changes in the structure and the effectivity of separation characteristic of the layers depend on the temperature of pyrolysis, which ranges from 250 to 1100°C. It is established that a layer of separation is formed at 250-350°C, and the order of elution of hydrocarbons is similar to their chromatographic behavior on such stationary phases as OV-101. Layers of amorphous carbon formed on the surfaces of individual particles on a diatomite surface at 500-700°C. These layers ensure highly stable and selective separation of permanent gases and hydrocarbons when they are present together.

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

    Science.gov (United States)

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

    2010-08-25

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

  1. Density Functional Theory Study of Hydrogen Adsorption in a Ti-Decorated Mg-Based Metal-Organic Framework-74.

    Science.gov (United States)

    Suksaengrat, Pitphichaya; Amornkitbamrung, Vittaya; Srepusharawoot, Pornjuk; Ahuja, Rajeev

    2016-03-16

    The Ti-binding energy and hydrogen adsorption energy of a Ti-decorated Mg-based metal-organic framework-74 (Mg-MOF-74) were evaluated by using first-principles calculations. Our results revealed that only three Ti adsorption sites were found to be stable. The adsorption site near the metal oxide unit is the most stable. To investigate the hydrogen-adsorption properties of Ti-functionalized Mg-MOF-74, the hydrogen-binding energy was determined. For the most stable Ti adsorption site, we found that the hydrogen adsorption energy ranged from 0.26 to 0.48 eV H2 (-1) . This is within the desirable range for practical hydrogen-storage applications. Moreover, the hydrogen capacity was determined by using ab initio molecular dynamics simulations. Our results revealed that the hydrogen uptake by Ti-decorated Mg-MOF-74 at temperatures of 77, 150, and 298 K and ambient pressure were 1.81, 1.74, and 1.29 H2  wt %, respectively. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Industrial surfaces behaviour related to the adsorption and desorption of hydrogen at cryogenic temperature [in LHC vacuum system

    CERN Document Server

    Moulard, G; Saitô, Y

    2001-01-01

    The determination of the hydrogen adsorption capacity on different industrial surfaces has been carried out by measuring isothermal adsorption. First results show that the adsorption capacity is mainly determined by surface porosity. Therefore, the samples may be classified into two categories: smooth and porous surfaces. Thermal desorption spectra reveal two adsorption energy levels for hydrogen physisorbed on porous materials, but only a single one on smooth samples. The value of the lowest energy level seems to be independent of the substrate nature. The physisorption process studied at low coverage, well below a monolayer, shows that these two levels are not well defined but an energy distribution exists for each of them. The influences of the isotherm temperature and an annealing at 7 K of an adsorbed monolayer on hydrogen adsorption capacity have been studied. (16 refs).

  3. Adsorption and Diffusion of Hydrogen Atom on Low-index Ag Planes

    Institute of Scientific and Technical Information of China (English)

    2005-01-01

    The 5-parameter Morse potential (5-MP) of the interaction between H atom and Ag surfaces has been constructed. The adsorption and diffusion of H on Ag low-index surfaces are investigated with 5-MP in detail. The characteristics of critical points are obtained. The theoretical results show that H atom can only adsorb at the three-fold site on Ag(111); the quasi-3-fold site and long-bridge site are stable adsorption sites on Ag(110) surface for the H atom, and at low coverage hydrogen predominantly occupies the quasi-3-fold site. This work predicts that the four-fold hollow site is the most stable adsorption state for H atom on Ag(100). The results of this work are approved by the experimental and theoretical results.

  4. 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)

  5. A theoretical analysis of the role of defects in the adsorption of hydrogen sulfide on graphene

    Directory of Open Access Journals (Sweden)

    J. E. Castellanos Águila

    2013-03-01

    Full Text Available Density functional theory studies are reported to analyze the interaction between hydrogen sulfide (H2S and graphene. The electron-ion interactions have been modeled using ultrasoft pseudopotentials and the exchange-correlation energies have been approximated by the method of the generalized gradient approximation in the parameterization of Perdew-Burke-Ernzerhof. Three graphene structures, one intrinsic and two with defects (vacancy and sustitution, and four H2S concentrations have been studied. The optimal geometries, binding energies, density of states (DOS and charge density were obtained. In order to study the adsorption process three high symmetry sites were considered, namely, top, bridge, and center. The preferential adsorption structure corresponds to the center site in a physical way. The DOS of graphene-H2S systems shows a metallic behavior which coincides with the behavior of the isolated graphene. The geometrical structure of the graphene and the hydrogen sulfide remains unchanged.

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

    Directory of Open Access Journals (Sweden)

    Rizwan Wahab

    2013-01-01

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

  7. Rugged, Portable, Real-Time Optical Gaseous Analyzer for Hydrogen Fluoride

    Science.gov (United States)

    Pilgrim, Jeffrey; Gonzales, Paula

    2012-01-01

    Hydrogen fluoride (HF) is a primary evolved combustion product of fluorinated and perfluorinated hydrocarbons. HF is produced during combustion by the presence of impurities and hydrogen- containing polymers including polyimides. This effect is especially dangerous in closed occupied volumes like spacecraft and submarines. In these systems, combinations of perfluorinated hydrocarbons and polyimides are used for insulating wiring. HF is both highly toxic and short-lived in closed environments due to its reactivity. The high reactivity also makes HF sampling problematic. An infrared optical sensor can detect promptly evolving HF with minimal sampling requirements, while providing both high sensitivity and high specificity. A rugged optical path length enhancement architecture enables both high HF sensitivity and rapid environmental sampling with minimal gaseous contact with the low-reactivity sensor surfaces. The inert optical sample cell, combined with infrared semiconductor lasers, is joined with an analog and digital electronic control architecture that allows for ruggedness and compactness. The combination provides both portability and battery operation on a simple camcorder battery for up to eight hours. Optical detection of gaseous HF is confounded by the need for rapid sampling with minimal contact between the sensor and the environmental sample. A sensor is required that must simultaneously provide the required sub-parts-permillion detection limits, but with the high specificity and selectivity expected of optical absorption techniques. It should also be rugged and compact for compatibility with operation onboard spacecraft and submarines. A new optical cell has been developed for which environmental sampling is accomplished by simply traversing the few mm-thick cell walls into an open volume where the measurement is made. A small, low-power fan or vacuum pump may be used to push or pull the gaseous sample into the sample volume for a response time of a few

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

    Data.gov (United States)

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

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

    Energy Technology Data Exchange (ETDEWEB)

    VanderWiel, D.P.

    1999-02-12

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1999-02-12

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

  11. Strategies for increasing hydrogen storage capacity and adsorption energy in MOFs

    Science.gov (United States)

    Yaghi, Omar

    2007-03-01

    Storage of hydrogen in its molecular form is difficult and expensive because it requires employing either extremely high pressures as a gas or very low temperatures as a liquid. Worldwide effort is focused on storage of hydrogen with sufficient efficiency to allow its use in stationary and mobile fueling applications. DOE has set performance targets for on-board automobile storage systems to have densities of 60 mg H2/g (gravimetric) and 45 g H2/L (volumetric) for year 2010. These are system goals. Metal-organic frameworks (MOFs) have recently been identified as promising adsorbents (physisorption) for H2 storage, although little data are available for their adsorption behavior at saturation: a critical parameter for gauging the practicality of any material. This presentation will report adsorption data collected for seven MOF materials at 77 K which leads to saturation at pressures between 25 and 80 bar with uptakes from 2% to 7.5%. Strategies for increasing the adsorption energy of hydrogen in MOFs will also be presented.

  12. Nuclear quantum effect on hydrogen adsorption site of zeolite-templated carbon model using path integral molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, Kimichi, E-mail: ki-suzuki@aist.go.jp [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Kayanuma, Megumi [Institut de Chimie, UMR 7177 CNRS/Universite de Strasbourg, 4 rue Blaise Pascal 67000, Strasbourg (France); Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027 (Japan); Ogawa, Hiroshi [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan); Nishihara, Hirotomo; Kyotani, Takashi [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan); Nagashima, Umpei [Research Institute for Nanosystem, National Institute of Advanced Industrial Science and Technology, Chuo-2, 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568 (Japan)

    2011-09-15

    Research highlights: > The stable hydrogen adsorption sites on C{sub 36}H{sub 12} were evaluated at 300 K using path integral molecular dynamics. > In the static MO calculation and conventional MD simulation, five stable adsorption sites of hydrogen atom were found. > In path integral simulation, only four stable adsorption sites were obtained. > The thermal and nuclear quantum effects are key role to settle the hydrogen adsorption sites on carbon materials. - Abstract: To settle the hydrogen adsorption sites on buckybowl C{sub 36}H{sub 12}, which is picked up from zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics (PIMD) simulation including thermal and nuclear quantum fluctuations under semi-empirical PM3 method. In the static PM3 calculation and classical simulation the five stable adsorption sites of hydrogen atom are optimized inside a buckybowl C{sub 36}H{sub 12}, which are labeled as {alpha}-, {beta}{sub 1}-, {beta}{sub 2}-, {gamma}-, and {delta}-carbons from edge to innermost carbon. In PIMD simulation, meanwhile, stable adsorption site is not appeared on {delta}-carbon, but on only {alpha}-, {beta}{sub 1}-, {beta}{sub 2}-, and {gamma}-carbons. This result is due to the fact that the adsorbed hydrogen atom can easily go over the barrier for hydrogen transferring from {delta}- to {beta}{sub 1}-carbons by thermal and nuclear quantum fluctuations. The thermal and nuclear quantum effects are key role to settle the hydrogen adsorption sites on carbon materials.

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

    Directory of Open Access Journals (Sweden)

    O A Habeeb

    2017-05-01

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

  14. DFT study of hydrogen fluoride and sulfur trioxide interactions on the surface of Pt-decorated graphene

    Science.gov (United States)

    Rad, Ali Shokuhi

    2016-08-01

    In this study, we investigate the adsorption properties of hydrogen florid (HF) and sulfur trioxide (SO3) on the surface of platinum decorated graphene (PtG) using density functional theory. We found one optimized configuration for HF and two ones for SO3 upon adsorption on the surface of PtG. Our result show significant adsorption on PtG with calculated energy adsorption of -73.6 (-54.2 BSSE) kJ/mol for HF at its only position and -172.4 (-144.8 BSSE) and -62.7 (-53.7 BSSE) kJ/mol for SO3 at its two positions; P1 and P2, respectively), whereas there is weak physisorption of these analytes on pristine graphene (PG). Results of charge analyses reveled interesting net charge transfer; while the direction of charge is from HF to PtG, reverse direction is found for SO3 for its two configurations. To deep understand the concept of adsorption properties, we used orbital analyses including density of states for interaction of mentioned analytes on the surface of PtG.

  15. Adsorption and migration behavior of Si atoms on the hydrogen-terminated diamond (001) surface: A first principles study

    Science.gov (United States)

    Liu, Xuejie; Qiao, Haimao; Kang, Congjie; Ren, Yuan; Tan, Xin; Sun, Shiyang

    2017-10-01

    The adsorption and migration activation energies of a silicon (Si) atom on a hydrogen-terminated diamond (001) surface were calculated using first principles methods based on density functional theory. On the fully hydrogen-terminated surface, the surface carbon atoms possess saturated bonds. The Si atom cannot bond with the surface carbon atoms; thus, the adsorption energy of the Si atom is low. However, on the hydrogen-terminated surface with one or two open radical sites (ORS), the adsorption energy of a Si atom increases to 3.1 eV and even up to 4.7 eV, thereby forming a stable configuration. Along the three ORS in the direction of dimer row or chain, a Si atom can migrate between two deep basins with migration activation energies at 1.5 or 1.3 eV. Given the relatively large energy barrier at approximately 3.8 or 4.7 eV, escaping from the deep basin is difficult for the Si atom. This investigation showed that the number and distribution of ORS, namely, the adsorption site of hydrogen atoms and the removal site of surface hydrogen atoms, can affect the adsorption and migration of Si atoms on the hydrogen-terminated diamond surface. Electron structure analysis further reveals that the reactivity of the surface C atoms and the charge transfer amount between the Si and surface C atoms affect the adsorption and migration of Si atoms.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-11-03

    . Only after modeling suggested record-breaking hydrogen uptake at 77 K did we proceed to synthesize, characterize, and test the material, ultimately yielding experimental results that agreed closely with predictions that were made before the material was synthesized. We also synthesized, characterized, and computationally simulated the behavior of two new materials displaying the highest experimental Brunauer$-$Emmett$-$Teller (BET) surface areas of any porous materials reported to date (~7000 m2/g). Key to evacuating the initially solvent-filled materials without pore collapse, and thereby accessing the ultrahigh areas, was the use of a supercritical CO2 activation technique developed by our team. In our efforts to increase the hydrogen binding energy, we developed the first examples of “zwitterionic” metal-organic frameworks (MOFs). The two structures feature zwitterionic characteristics arising from N-heterocyclic azolium groups in the linkers and negatively charged Zn2(CO2)5 nodes. These groups interact strongly with the H2 quadrupole. High initial isosteric heats of adsorption for hydrogen were measured at low H2 loading. Simulations were used to determine the H2 binding sites, and results were compared with inelastic neutron scattering. In addition to MOFs, the project produced a variety of related materials known as porous organic frameworks (POFs), including robust catechol-functionalized POFs with tunable porosities and degrees of functionalization. Post-synthesis metalation was readily carried out with a wide range of metal precursors (CuII, MgII, and MnII salts and complexes), resulting in metalated POFs with enhanced heats of hydrogen adsorption compared to the starting nonmetalated materials. Isosteric heats of adsorption as high as 9.6 kJ/mol were observed, compared to typical values around 5 kJ/mol

  17. 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.

  18. 水化普通硅酸盐水泥吸附水中氟化物的动力学与热力学解析%Kinetic and Thermodynamic Analysis of Fluoride Adsorption to Hydrated Portland Cement

    Institute of Scientific and Technical Information of China (English)

    曹艳; 任勇翔; 黄廷林; 张宏伟; 孙艳君

    2012-01-01

    The kinetic and thermodynamic processes of fluoride adsorption to hydrated Portland cement (HPC) were studied. The results indicated that the adsorption equilibrium was reached in 192 h, and the adsorption capacities were 14. 63 mg/g at 20 ℃ and 13. 14 mg/g at 4 ℃. Kinetic data were well described by the pseudo-second-order model, and the adsorption rate was controlled by the intra-particle diffusion. The fluoride adsorption behavior of the particles of HPC was appropriately fitted to the Langmuir isotherm. The adsorption enthalpy change of 16. 56 kJ/mol indicated that the adsorption process was mainly a chemical adsorption, and the adsorption was an endothermic reaction. The positive entropy change meant that the randomness was increased at the solid/solution interface during the adsorption of fluoride onto HPC. The adsorption of fluoride to HPC was a spontaneous process, since the changes of adsorption Gibbs free energy were negative at both 4 and 20 X.. The results of the desorption study and XRD analysis also suggested that the process of fluoride adsorption by HPC was mainly a chemical adsorption.%以水化普通硅酸盐水泥颗粒为除氟吸附剂,对其吸附水中氟化物的动力学和热力学过程进行了解析.结果表明:水化普通硅酸盐水泥对氟化物的吸附平衡时间为192 h,20℃时其吸附容量为14.63 mg/g,4℃时为13.14 mg/g.吸附速率特性与准二级动力学模型拟合性较好且吸附速率由颗粒内部扩散速率控制,吸附行为均满足Langmuir吸附等温式.吸附焓变为16.56 kJ/mol,表明该吸附过程是以化学吸附为主的吸热反应;吸附熵变为正值,说明该吸附过程是熵推动为主的过程;吉布斯自由能在4和20℃时均为负值,说明该吸附反应是一个自发过程.脱附研究与XRD分析结果也证实,该吸附反应以化学吸附过程为主.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-11-03

    . Only after modeling suggested record-breaking hydrogen uptake at 77 K did we proceed to synthesize, characterize, and test the material, ultimately yielding experimental results that agreed closely with predictions that were made before the material was synthesized. We also synthesized, characterized, and computationally simulated the behavior of two new materials displaying the highest experimental Brunauer−Emmett−Teller (BET) surface areas of any porous materials reported to date (∼7000 m2/g). Key to evacuating the initially solvent-filled materials without pore collapse, and thereby accessing the ultrahigh areas, was the use of a supercritical CO2 activation technique developed by our team. In our efforts to increase the hydrogen binding energy, we developed the first examples of “zwitterionic” metal-organic frameworks (MOFs). The two structures feature zwitterionic characteristics arising from N-heterocyclic azolium groups in the linkers and negatively charged Zn2(CO2)5 nodes. These groups interact strongly with the H2 quadrupole. High initial isosteric heats of adsorption for hydrogen were measured at low H2 loading. Simulations were used to determine the H2 binding sites, and results were compared with inelastic neutron scattering. In addition to MOFs, the project produced a variety of related materials known as porous organic frameworks (POFs), including robust catechol-functionalized POFs with tunable porosities and degrees of functionalization. Post-synthesis metalation was readily carried out with a wide range of metal precursors (CuII, MgII, and MnII salts and complexes), resulting in metalated POFs with enhanced heats of hydrogen adsorption compared to the starting nonmetalated materials. Isosteric heats of adsorption as high as 9.6 kJ/mol were observed, compared to typical values around 5 kJ/mol in unfunctionalized MOFs and POFs. Modeling played an important role throughout the project. For example, we used molecular simulations to determine that

  20. Research on Carbon/Pottery Adsorption Composite for Removing Fluoride%炭陶除氟吸附材料的研制

    Institute of Scientific and Technical Information of China (English)

    金浩; 唐丽荣; 曾巧玲; 郑新宇; 林冠烽; 黄彪

    2011-01-01

    采用竹屑、骨粉及膨润土三者混合,经炭化活化制得炭陶除氟吸附材料.研究原料配比、升温速率、活化温度和保温时间等对除氟吸附材料平衡吸附容量及除氟率的影响,并采用扫描电子显微镜(SEM)及傅里叶转换红外光谱仪(FTIR)对炭陶样品进行表征.结果表明:随着升温速率、活化温度及保温时间的增加,炭陶除氟吸附材料的平衡吸附容量及除氟率均呈现先增加后降低的趋势;同时,炭陶除氟吸附材料在除氟过程中,既有物理吸附又有化学吸附,这种协同效应大大提高了其除氟性能.在相对较优的试验条件下,炭陶除氟吸附材料的平衡吸附容量为2.214 mg·g(-1),除氟率为88.56%.%The carbon/pottery composite for removing fluoride is prepared from bone dust, bamboo power, clay by carbonization and activation process. Research on the effect of material proportion, heating rate, activation temperature and holding time for defluoridation capacity and the efficiency of defluoridation of carbon/pottery adsorption composite,and the characteristics of carbon/pottery composite have been studied by SEM and FTIR. It is found that, with heating rate, activation temperature and holding time increasing, defluoridation capacity and the efficiency of defluoridation of carbon/pottery adsorption composite tend to increase at first and then reduce. Meanwhile, physical adsorption and chemical adsorption occur when the carbon/pottery composite is used for removing fluoride. Therefore, a kind of synergistic effect appears, which improves the effect of carbon/pottery composite for removing fluoride. Under the optimized conditions, the defluoridation capacity of carbon/pottery adsorption composite is 2. 214 mg·g-1, and the efficiency of defiuoridation is 88.56%.

  1. 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.

  2. 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

  3. Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects

    Science.gov (United States)

    Wahiduzzaman, Mohammad; Walther, Christian F. J.; Heine, Thomas

    2014-08-01

    The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this purpose, we have carefully validated classical H2-host interaction potentials that are obtained by fitting Born-Oppenheimer ab initio reference data. The hydrogen adsorption has first been assessed classically using Liquid Density-Functional Theory and the Grand-Canonical Monte Carlo methods. The results have been compared against the semi-classical treatment of quantum effects by applying the Feynman-Hibbs correction to the Born-Oppenheimer-derived potentials, and by explicit treatment within the GC-QLDFT. The results are compared with experimental data and indicate pronounced quantum and possibly many-particle effects. After validation calculations have been carried out for IRMOF-1 (MOF-5), GC-QLDFT is applied to study the adsorption of H2 in a series of MOFs, including IRMOF-4, -6, -8, -9, -10, -12, -14, -16, -18, and MOF-177. Finally, we discuss the evolution of the H2 quantum fluid with increasing pressure and lowering temperature.

  4. A density functional study on the adsorption of hydrogen molecule onto small copper clusters

    Indian Academy of Sciences (India)

    Xiang-Jun Kuang; Xin-Qiang Wang; Gao-Bin Liu

    2011-09-01

    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 strengthened and the H-H interaction is weakened, the reactivity enhancement of H2 molecule is obvious. The VIPs, HLGs and VEAs of CuH2 clusters show an obvious odd-even oscillation. It is suggested that the H2 molecule is more favourable to be adsorbed by the even-numbered small copper clusters. Meanwhile, the odd-even alteration of magnetic moments is also observed and may be served as the material with tunable code capacity of `0’ and `1' by adsorbing hydrogen molecule onto odd or even-numbered small copper clusters. Some discrepancies of dissociative adsorption between our work and previous works are found and may be understood in terms of the electron pairing effect and the scalar relativistic effect.

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

    Science.gov (United States)

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

    2015-01-28

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

  6. Continuous measurement of peak hydrogen fluoride exposures in aluminum smelter potrooms: instrument development and in-plant evaluation.

    Science.gov (United States)

    Dando, Neal; Xu, Weizong; Peace, Jon Nathaniel

    2008-02-01

    The aluminum smelting process continuously evolves both sulfur dioxide (SO2) and hydrogen fluoride (HF) gases. The vast majority of these evolved gases are captured by local exhaust ventilation systems and transported to fume treatment centers. Any gas escaping the ventilation systems could create the potential for workplace exposures. Currently, there are no commercially available sensors that are capable of selectively measuring peak concentrations (< 10 sec) of HF in the presence of SO2. This measurement capability is critical for facilitating a better understanding of the etiology of respiratory health effects. This article presents the development and in-plant testing of a portable, tunable diode-based HF sensor that shows equivalent or improved performance relative to NIOSH Method 7902 and is capable of measuring short-term personal peak HF exposure potentials in operating aluminum smelters.

  7. Adsorption and hydrogenation of simple alkenes at Pt-group metal electrodes studied by DEMS: influence of the crystal orientation

    Science.gov (United States)

    Müller, Ulrich; Schmiemann, Udo; Dülberg, Andreas; Baltruschat, Helmut

    1995-07-01

    The adsorption of ethene and cyclohexene on mono-and polycrystalline Pt and on polycrystalline Pd electrodes was studied using differential electrochemical mass spectrometry (DEMS). Both molecules are partially hydrated to an oxygen containing species upon adsorption on Pt. In the case of ethene, this species dissociated to methane and adsorbed CO at negative potentials. Another part of the adsorbed ethene can be cathodically desorbed as ethane and butane. The ratio of the various species formed strongly depends on crystal orientation and adsorption potential. Contrary to heterogenous gas phase hydrogenation (and also contrary to some earlier reports on electrochemical hydrogenation), the rate of the Faradaic hydrogenation reaction is also strongly dependent on the crystallographic orientation, being faster on Pt(110) or roughened surfaces. During hydrogenation, H/D exchange occurs to an appreciable degree, suggesting the participation of adsorbed intermediates.

  8. Correlation of adsorption isotherms of hydrogen isotopes on mordenite adsorbents using reactive vacancy solution theory

    Energy Technology Data Exchange (ETDEWEB)

    Munakata, K.; Nakamura, A. [Faculty of Engineering and Ressource Science, Akita University, Akita-shi, Akita (Japan); Kawamura, Y. [Japan Atomic Energy Agency -JAEA, Tokai, Ibaraki (Japan)

    2015-03-15

    The authors have applied the isotherm equations derived from the reactive vacancy solution theory (RVST) to correlation of experimental and highly non-ideal adsorption isotherms of hydrogen and deuterium on a mordenite adsorbent, and have examined the ability of the isotherm equations to match this correlation. Several isotherm equations such as Langmuir, Freundlich, Toth, Vacancy Solution Theory and so forth were also tested, but they did not work. For the Langmuir-Freundlich equation tests have indicated that its 'ability to correlate' of the adsorption isotherms is not satisfactory. For the multi-site Langmuir-Freundlich (MSLF) equation the correlation of the isotherms appears to be somewhat improved but remains unsatisfactory. The results show that the isotherm equations derived from RVST can better correlate the experimental isotherms.

  9. A Novel Cobalt(Ⅲ) Complex with Macrocyclic Triamine Ligand for High Capacity Hydrogen Adsorption

    Institute of Scientific and Technical Information of China (English)

    ZHU Hai-Yan; GUO Hui; LI Sai

    2012-01-01

    The coordination complex of Co(Ⅲ) based on a macrocyclic triamine ligand 1,4-diacetate-1,4,7-triazacyclodecane (L) has been synthesized and characterized. The metal cation is bonded with three nitrogen atoms and two oxygen atoms of L and one chloride ion to form a distorted octahedral geometry. This complex coordinated with macrocyclic ligand possesses large pore volume that will be contributed to observe high H2 adsorption. With respect to the first-principles electronic structure calculations, the feasibility to store hydrogen in the complex is explored. Indeed, the complex has shown a very high total H2 adsorption of 7.2 wt% (wt% = (weight of adsorbed H2)/(weight of host material)), with a binding energy of 0.03 eV/H2

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

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Yue; Kleinhammes, Alfred

    2011-07-11

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

  11. Design of a sorbent to enhance reactive adsorption of hydrogen sulfide.

    Science.gov (United States)

    Wang, Long-Jiang; Fan, Hui-Ling; Shangguan, Ju; Croiset, Eric; Chen, Zhongwei; Wang, Hui; Mi, Jie

    2014-12-10

    A series of novel zinc oxide-silica composites with three-dimensionally ordered macropores (3DOM) structure were synthesized via colloidal crystal template method and used as sorbents for hydrogen sulfide (H2S) removal at room temperature for the first time. The performances of the prepared sorbents were evaluated by dynamic breakthrough testing. The materials were characterized before and after adsorption using scanning electron microscopy (SEM), transmission electron microscopy (TEM), nitrogen adsorption, X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy and X-ray photoelectron spectroscopy (XPS). It was found that the composite with 3DOM structure exhibited remarkable desulfurization performance at room temperature and the enhancement of reactive adsorption of hydrogen sulfide was attributed to the unique structure features of 3DOM composites; high surface areas, nanocrystalline ZnO and the well-ordered interconnected macroporous with abundant mesopores. The introduction of silica could be conducive to support the 3DOM structure and the high dispersion of zinc oxide. Moisture in the H2S stream plays a crucial role in the removal process. The effects of Zn/Si ratio and the calcination temperature of 3DOM composites on H2S removal were studied. It demonstrated that the highest content of ZnO could reach up to 73 wt % and the optimum calcination temperature was 500 °C. The multiple adsorption/regeneration cycles showed that the 3DOM ZnO-SiO2 sorbent is stable and the sulfur capacity can still reach 67.4% of that of the fresh sorbent at the fifth cycle. These results indicate that 3DOM ZnO-SiO2 composites will be a promising sorbent for H2S removal at room temperature.

  12. Electronic and optical properties of BxNyCz monolayers with adsorption of hydrogen atoms

    Science.gov (United States)

    Leite, L.; Azevedo, S.; de Lima Bernardo, B.

    2017-03-01

    We apply first-principles calculations, using density functional theory, to analyze the electronic and optical properties of monolayers of graphene with a nanodomain of 2D hexagonal boron nitrite (h-BN). It also investigated the effects of the adsorption of hydrogen atoms in different atoms at the edge of the h-BN nanodomain. We calculate the electronic band structure, the complex dielectric function and the optical conductivity. For such systems, the calculations demonstrate that the compounds exhibit a prominent excitement in the visible and near-infrared regions. In this form, the present study provides physical basis for potential applications of the considered materials in optoelectronic devices at the nanoscale.

  13. Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals

    Indian Academy of Sciences (India)

    Michael R Mananghaya

    2015-04-01

    A systematic study of the most stable configurations, calculation of the corresponding binding and free energies of functionalized 3d transition metals (TMs) on (10,0) Single Walled Carbon Nanotube (SWCNT) doped with porphyrin-like nitrogen defects (4ND-CNxNT) using spin-polarized density functional theory (DFT) formalism with flavours of LDA and GGA exchange-correlation (XC) functionals has been made. A thorough analysis showed that the electronic and magnetic properties of SWCNT are dependent on the TMs absorbed wherein, the composite material TM/4ND-CNxNT can act as a medium for storing hydrogen at room temperature manifested through favourable adsorption energy.

  14. Adsorption of hydrogen atoms onto the exterior wall of carbon nanotubes and their thermodynamics properties

    Energy Technology Data Exchange (ETDEWEB)

    Ng, T.Y.; Ren, Y.X. [School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Liew, K.M. [Department of Building and Construction, City University of Hong Kong, Tat Chee Avenue, Kowloon (China)

    2010-05-15

    In the present work, we present a systematic analysis of the chemisorption process pathway of hydrogen atoms onto the exterior wall of (5,5) carbon nanotubes using the ONIOM2 (B3LYP(6-31+G(d,p):UFF)) scheme, and we avoid the gross assumption of fixing any of the carbon atoms during the simulation. It is shown that the adsorption of hydrogen atoms onto the sidewall of CNTs are energetically favorable and the most stable state is to form two H-C {sigma}-bonds while the original {sigma}-bond between the carbon atoms is totally severed. In particular, we examined the molecular thermodynamics properties for the reaction at a range of temperatures from 77 K to 1000 K, and the results suggests that the reaction is possible at ambient temperature, but it is less favorable than that at lower temperatures. (author)

  15. Removal of fluoride from aqueous phase by biosorption onto algal biosorbent Spirogyra sp.-IO2: Sorption mechanism elucidation

    Energy Technology Data Exchange (ETDEWEB)

    Venkata Mohan, S. [Bioengineering and Environmental Centre, Indian Institute of Chemical Technology, Hyderabad 500007 (India)]. E-mail: vmohan_s@yahoo.com; Ramanaiah, S.V. [Bioengineering and Environmental Centre, Indian Institute of Chemical Technology, Hyderabad 500007 (India); Rajkumar, B. [Bioengineering and Environmental Centre, Indian Institute of Chemical Technology, Hyderabad 500007 (India); Sarma, P.N. [Bioengineering and Environmental Centre, Indian Institute of Chemical Technology, Hyderabad 500007 (India)]. E-mail: sarma1950@yahoo.com

    2007-03-22

    This communication presents results pertaining to the adsorptive studies carried out on fluoride removal onto algal biosorbent (Spirogyra IO2). Batch sorption studies were performed and the results revealed that biosorbent demonstrated ability to adsorb the fluoride. Influence of varying the conditions for removal of fluoride, such as the fluoride concentration, the pH of aqueous solution, the dosage of adsorbent, the temperature on removal of fluoride, and the adsorption-desorption studies were investigated. Sorption interaction of fluoride on to algal species obeyed the pseudo first order rate equation. Experimental data showed good fit with the Langmuir's adsorption isotherm model. Fluoride sorption was found to be dependent on the aqueous phase pH and the uptake was observed to be greater at lower pH. Maximum fluoride sorption was observed at operating 30 deg. C operating temperature. Adsorption-desorption of fluoride into inorganic solutions and distilled water was observed and this indicated the combined effect of ion exchange and physical sorption phenomena. Significant changes in the FT-IR spectra was observed after fluoride sorption which is indicative of the participation of surface function groups associated with hydrogen atoms in the carboxylic groups in sorption interaction. From X-ray photoelectron spectroscopy (XPS) analysis a marginal increase in the area for the binding energy peak at 287.4 eV was observed which could be due to the formation of -C-F- bonds. Thermogravimetric (TGA) analysis of the fluoride loaded sorbent showed that the biosorbent underwent three steps decomposition process when heated from 25 to 100 deg. C. The maximum weight loss was observed to be between 200 and 400 deg. C and 700 and 800 deg. C.

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

    Science.gov (United States)

    Filali, Larbi; Brahmi, Yamina; Sib, Jamal Dine; Bouhekka, Ahmed; Benlakehal, Djamel; Bouizem, Yahya; Kebab, Aissa; Chahed, Larbi

    2016-10-01

    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.

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

    Science.gov (United States)

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

    1973-01-01

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

  18. Adsorptive

    Directory of Open Access Journals (Sweden)

    Vinod Kumar Gupta

    2017-05-01

    Full Text Available This work explores the feasibility of natural fibers derived from Ficus carica plant as an alternative precursor for the preparation of activated carbon via microwave assisted H3PO4 activation. The properties of activated carbon were investigated by scanning electron microscope (SEM and Fourier transform spectroscopy (FTIR. The operational parameters, chemical impregnation ratio, microwave power and irradiation time on the carbon yield and adsorption capability were investigated. Adsorption performance of Cu(II and Ni(II onto activated carbon was investigated as a function of pH, contact time, initial metal ion concentration and temperature. The adsorption capacity of Cu(II and Ni(II onto the adsorbent was found to be 23.08 and 18.78 mg/g, respectively. Adsorption of metal ions followed second order kinetics with best fit for Fraundlich adsorption isotherm. The values of thermodynamic parameters such as enthalpy change (ΔH°, entropy change (ΔS° and free energy change (ΔG° were evaluated for the adsorption of both the metal ions. Adsorption of metal ions onto activated carbon was spontaneous and endothermic in nature. The results suggested that activated carbon developed from natural fibers successfully improved the metal ions adsorption capacity. On the basis of our findings, the adsorbent could be used as a detoxifying agent for better management of industrial effluents.

  19. Detection of hydrogen fluoride absorption in diffuse molecular clouds with Herschel/HIFI: a ubiquitous tracer of molecular gas

    CERN Document Server

    Sonnentrucker, P; Phillips, T G; Gerin, M; Lis, D C; De Luca, M; Goicoechea, J R; Black, J H; Bell, T A; Boulanger, F; Cernicharo, J; Coutens, A; Dartois, E; Kazmierczak, M; Encrenaz, P; Falgarone, E; Geballe, T R; Giesen, T; Godard, B; Goldsmith, P F; Gry, C; Gupta, H; Hennebelle, P; Herbst, E; Hily-Blant, P; Joblin, C; Kolos, R; Krelowski, J; Mart\\in-Pintado, J; Menten, K M; Monje, R; Mookerjea, B; Pearson, J; Perault, M; Persson, C M; Plume, R; Salez, M; Schlemmer, S; Schmidt, M; Stutzki, J; Teyssier, D; Vastel, C; Yu, S; Caux, E; Gusten, R; Hatch, W A; Klein, T; Mehdi, I; Morris, P; Ward, J S

    2010-01-01

    We discuss the detection of absorption by interstellar hydrogen fluoride (HF) along the sight line to the submillimeter continuum sources W49N and W51. We have used Herschel's HIFI instrument in dual beam switch mode to observe the 1232.4762 GHz J = 1 - 0 HF transition in the upper sideband of the band 5a receiver. We detected foreground absorption by HF toward both sources over a wide range of velocities. Optically thin absorption components were detected on both sight lines, allowing us to measure - as opposed to obtain a lower limit on - the column density of HF for the first time. As in previous observations of HF toward the source G10.6-0.4, the derived HF column density is typically comparable to that of water vapor, even though the elemental abundance of oxygen is greater than that of fluorine by four orders of magnitude. We used the rather uncertain N(CH)-N(H2) relationship derived previously toward diffuse molecular clouds to infer the molecular hydrogen column density in the clouds exhibiting HF abs...

  20. Herschel observations of extra-ordinary sources: Detection of Hydrogen Fluoride in absorption towards Orion~KL

    CERN Document Server

    Phillips, T G; Lis, D C; Neufeld, D A; Bell, T A; Wang, S; Crockett, N R; Emprechtinger, M; Blake, G A; Caux, E; Ceccarelli, C; Cernicharo, J; Comito, C; Daniel, F; Dubernet, M -L; Encrenaz, P; Gerin, M; Giesen, T F; Goicoechea, J R; Goldsmith, P F; Herbst, E; Joblin, C; Johnstone, D; Langer, W D; Latter, W D; Lord, S D; Maret, S; Martin, P G; Melnick, G J; Menten, K M; Morris, P; Muller, H S P; Murphy, J A; Ossenkopf, V; Pearson, J C; Perault, M; Plume, R; Qin, S -L; Schilke, P; Schlemmer, S; Stutzki, J; Trappe, N; van der Tak, F F S; Vastel, C; Yorke, H W; Yu, S; Zmuidzinas, J; Boogert, A; Gusten, R; Hartogh, P; Honingh, N; Karpov, A; Kooi, J; Krieg, J -M; Schieder, R

    2010-01-01

    We report a detection of the fundamental rotational transition of hydrogen fluoride in absorption towards Orion KL using Herschel/HIFI. After the removal of contaminating features associated with common molecules ("weeds"), the HF spectrum shows a P-Cygni profile, with weak redshifted emission and strong blue-shifted absorption, associated with the low-velocity molecular outflow. We derive an estimate of 2.9 x 10^13 cm^-2 for the HF column density responsible for the broad absorption component. Using our best estimate of the H2 column density within the low-velocity molecular outflow, we obtain a lower limit of ~1.6 x 10^-10 for the HF abundance relative to hydrogen nuclei, corresponding to 0.6% of the solar abundance of fluorine. This value is close to that inferred from previous ISO observations of HF J=2--1 absorption towards Sgr B2, but is in sharp contrast to the lower limit of 6 x 10^-9 derived by Neufeld et al. (2010) for cold, foreground clouds on the line of sight towards G10.6-0.4.

  1. Strong absorption by interstellar hydrogen fluoride: Herschel/HIFI observations of the sight-line to G10.6-0.4 (W31C)

    CERN Document Server

    Neufeld, D A; Phillips, T G; Lis, D C; De Luca, M; Goicoechea, J R; Black, J H; Gerin, M; Bell, T; Boulanger, F; Cernicharo, J; Coutens, A; Dartois, E; Kazmierczak, M; Encrenaz, P; Falgarone, E; Geballe, T R; Giesen, T; Godard, B; Goldsmith, P F; Gry, C; Gupta, H; Hennebelle, P; Herbst, E; Hily-Blant, P; Joblin, C; Kolos, R; Krelowski, J; Martin-Pintado, J; Menten, K M; Monje, R; Mookerjea, B; Pearson, J; Perault, M; Persson, C; Plume, R; Salez, M; Schlemmer, S; Schmidt, M; Stutzki, J; Teyssier, D; Vastel, C; Yu, S; Cais, P; Caux, E; Liseau, R; Morris, P; Planesas, P

    2010-01-01

    We report the detection of strong absorption by interstellar hydrogen fluoride along the sight-line to the submillimeter continuum source G10.6-0.4 (W31C). We have used Herschel's HIFI instrument, in dual beam switch mode, to observe the 1232.4763 GHz J=1-0 HF transition in the upper sideband of the Band 5a receiver. The resultant spectrum shows weak HF emission from G10.6-0.4 at LSR velocities in the range -10 to -3 km/s, accompanied by strong absorption by foreground material at LSR velocities in the range 15 to 50 km/s. The spectrum is similar to that of the 1113.3430 GHz 1(11)-0(00) transition of para-water, although at some frequencies the HF (hydrogen fluoride) optical depth clearly exceeds that of para-H2O. The optically-thick HF absorption that we have observed places a conservative lower limit of 1.6E+14 cm-2 on the HF column density along the sight-line to G10.6-0.4. Our lower limit on the HF abundance, 6E-6 relative to hydrogen nuclei, implies that hydrogen fluoride accounts for between ~ 30 and 10...

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

    Science.gov (United States)

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

    2017-01-01

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

  3. Structure and Hydrogen Adsorption Properties of SBA-15 Doped with Pd Nanoparticles.

    Science.gov (United States)

    Lee, Sang-Hwa; Park, Taehee; Yi, Whikun; Kim, Jaeyong

    2015-11-01

    Hydrogen adsorption properties of Pd-doped Santa Barbara amorphous No. 15 (Pd-SBA-15) were investigated and the results were compared with pure SBA-15 ones in terms of change of its structure and Pd concentration. Pd-SBA-15 samples were prepared by a hydrothermal reaction, using mixture of PEO20PPO70PEO20 (P123) and tetraethyl orthosilicate (TEOS). For the doping of Pd on SBA-15, PdC2 solution was added into the mixture of P123 and TEOS, and the solution was annealed at 80 degrees C for 2 hours under 800 Torr of hydrogen atmosphere. According to the X-ray diffraction and transmission electron microscope data, Pd-doped SBA-15 samples form a hexagonal array of mesoporous structure with 20-30 nm size of Pd particles. Values of specific surface area decreased from 630 to 414 m2/g as increasing the Pd doping level due to the increasing of the volume density. In fact, the volume density increased from 0.103 to 0.276 g/cc as increasing the mass ratio of PdCl2 to TEOS from 0 to 0.5. For the Pd-doped SBA-15, the amount of adsorbed hydrogen significantly increased from 0.49 to 0.99 wt% as increasing the Pd doping level from 0 to 0.5 demonstrating that Pd doping is an effect method for SBA-1 5 as a potential use of hydrogen storage application.

  4. Enhanced hydrogen adsorption on Li-coated B12C6N6

    Science.gov (United States)

    Jin, Xueling; Qi, Pengtang; Yang, Huihui; Zhang, Yan; Li, Jinyun; Chen, Hongshan

    2016-10-01

    The hydrogen storage property of Li-coated B12C6N6 is investigated by density functional theory calculations. B12C6N6 is an electron deficient fullerene. Li atoms can be strongly bound to this cage by donating their valance electrons to the virtual 2p orbitals of carbon in the cluster. The binding energy (-2.90 eV) is much larger than the cohesive energy (1.63 eV) of bulk Li, and it prevents the Li atoms from aggregation. The coated Li atoms have large positive charges and the adsorbed hydrogen molecules can be moderately polarized by the Li+ ions. The computation shows that each Li atom coated on B12C6N6 can hold 2-3 H2 molecules with adsorption energies in the range of 0.21-0.24 eV/H2. The B12C6N6Li8 can adsorb 16 H2 and achieve a gravimetric hydrogen density of 8.63 wt. %. The present results indicate that alkali-metal atoms coated on electron deficient fullerenes can serve as hydrogen storage materials that can operate at ambient temperatures with high recycling storage capacity.

  5. Hydrogen adsorption on Be, Mg, Ca and Sr doped graphenes: The role of the dopant in the IIA main group

    Science.gov (United States)

    Luo, Huijuan; Li, Hejun; Fu, Qiangang

    2017-02-01

    Hydrogen (H2) adsorption on the IIA elements doped double-vacancy graphenes (BeG, MgG, CaG and SrG) was studied by using dispersion-corrected density functional theory calculations. Through investigation of different numbers of hydrogen dockings from two directions, it is found that 1H2/BeG, 1H2/MgG, 8H2/CaG and 8H2/SrG are the most stable adsorption configurations for Be, Mg, Ca and Sr doped graphenes, respectively. Atomic radius, electronegativity and ionization potential of the IIA dopant contribute to the dominating adsorption mechanism under specific H2 concentration. The study would facilitate exploration of high performance graphene-related supports for hydrogen storage.

  6. Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects

    CERN Document Server

    Wahiduzzaman, Mohammad; Heine, Thomas

    2014-01-01

    The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this purpose, we have carefully validated classical H2 -host interaction potentials that are obtained by fitting Born-Oppenheimer ab initio reference data. The hydrogen adsorption has first been assessed classically using Liquid Density-Functional Theory (LDFT) and the Grand-Canonical Monte Carlo (GCMC) methods. The results have been compared against the semi-classical treatment of quantum effects by applying the Feynman-Hibbs correction to the Born-Oppenheimer-derived potentials, and by explicit treatment within the Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT). The results are compared with experimental data and indicate pronounced quantum and possibly many-particle effects. After validation calculations have been carried out for IRMOF-1 (MOF-5), GC-QLD...

  7. Pt、Rh及Pt-Rh合金电极上氢的吸附%Hydrogen Adsorption on Pt, Rh and Pt-Rh Electrodes

    Institute of Scientific and Technical Information of China (English)

    贾梦秋; A.M.Meretskyi

    2005-01-01

    The hydrogen adsorption on Pt-Rh alloys in sulfuric acid aqueous solutions was studied by the method of cathode pulses. Hydrogen adsorption on the electrode with all ratio of alloy components (wRh = 0-100%) is well described by the Temkin logarithmic isotherm. The surface coverage by adsorbed hydrogen at the same potential is decreased with increasing content of rhodium in the system. A linear dependence of adsorption peak potential on the alloy compositions in the case of weakly bonded adsorbed hydrogen is established. Hydrogen adsorption heat as a function of surface coverage for Pt-Rh-electrodes was obtained. The shape of the current-potential curve and position of the weakly bonded hydrogen adsorption on the potential scale are all related to alloy compositions, thus can serve as the basis for the determination surface composition of alloys.

  8. 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.

  9. Cation-induced kinetic trapping and enhanced hydrogen adsorption in a modulated anionic metal-organic framework.

    Science.gov (United States)

    Yang, Sihai; Lin, Xiang; Blake, Alexander J; Walker, Gavin S; Hubberstey, Peter; Champness, Neil R; Schröder, Martin

    2009-09-01

    Metal-organic frameworks (MOFs)--microporous materials constructed by bridging metal centres with organic ligands--show promise for applications in hydrogen storage, which is a key challenge in the development of the 'hydrogen economy'. Their adsorption capacities, however, have remained insufficient for practical applications, and thus strategies to enhance hydrogen-MOF interactions are required. Here we describe an anionic MOF material built from In(III) centres and tetracarboxylic acid ligands (H(4)L) in which kinetic trapping behaviour--where hydrogen is adsorbed at high pressures but not released immediately on lowering the pressure--is modulated by guest cations. With piperazinium dications in its pores, the framework exhibits hysteretic hydrogen adsorption. On exchange of these dications with lithium cations, no hysteresis is seen, but instead there is an enhanced adsorption capacity coupled to an increase in the isosteric heat of adsorption. This is rationalized by the different locations of the cations within the pores, determined with precision by X-ray crystallography.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-09-15

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

  11. Adsorption

    Directory of Open Access Journals (Sweden)

    Denis J.L. Guerra

    2016-09-01

    Full Text Available Nontronite is an important phyllosilicate with a high concentration of ferric iron in the octahedral layer. A new occurrence of Brazilian nontronite sample was used for the organofunctionalization process with 3-aminopropyltriethoxysilane. Due to the increment of basic centers attached to the pendant chains, the metal adsorption capability of the final chelating material, was found to be higher than its precursor. The ability of these materials to remove Pb2+, Mn2+, and Zn2+ from aqueous solutions was followed by a series of adsorption isotherms at room temperature and pH 6.0, in batch adsorption experiments in order to explain the adsorption mechanism. In order to evaluate the phyllosilicate samples as adsorbents in a dynamic system, a glass column was fulfilled with nontronite samples (1.5 g and it was fed with 2.1 mmol dm−3 divalent cations at pH 6.0. The energetic effects caused by metal cations adsorption were determined through calorimetric titrations. The effects of three divalent metals adsorption in the zero point of charge of each material were investigated.

  12. Vibrational Spectroscopic Studies of Hydrogen, Carbon-Monoxide and Thiophene Adsorption on Ruthenium-Sulfide and Sulfided Ruthenium Catalysts.

    Science.gov (United States)

    Heise, William Herbert

    The "working surface" of ruthenium hydrodesulfurization (HDS) catalysts has been modeled by preadsorption of sulfur, carbon and carbon plus sulfur on Ru(0001). Adsorption and decomposition of thiophene over these surfaces have been investigated using TDS/TPRS, XPS and EELS. Thiophene is proposed to decompose via a three-step mechanism involving: (i) initial thiophene cracking at 120 K yielding surface sulfur and hydrocarbon species, (ii) hydrogen desorption near 230 K providing additional decomposition ensembles and (iii) continued decomposition to form "metallocycle -like" intermediates which retain EELS features similar to thiophene. Preadsorbed carbon or carbon plus sulfur are not as effective for passivation of the surface toward metallocycle formation as preadsorbed sulfur alone. This result is attributed to the fact that carbon deposited from butadiene annealed and decomposed at 700 K forms islands, while sulfur establishes a well-ordered superlattice on the surface. The decrease in metallocycle formation with increasing poison levels appears to explain HDS selectivity and specific activity trends observed in our laboratory from mildly sulfided (10% H_2S/H_2 , 673 K, 2h) ruthenium catalysts retaining submonolayers of sulfur. Incoherent inelastic neutron scattering (IINS) has been used to characterize hydrogen adsorption sites on ruthenium sulfide. Hydrogen resides on sulfur anions to form SH groups, yielding two non-degenerate bending modes at 600 and 710 cm^{-1}. Complementary hydrogen adsorption and H_2/D _2 exchange data suggest that the active sites for hydrogen adsorption may be coordinatively unsaturated S-S anion pairs. Comparison of CO adsorption on sulfided Ru/Al _2O_3 to sulfur precovered Ru(0001) reveals an adsorption site related to edge/corner atoms directly perturbed by sulfur, consistent with previous kinetic studies demonstrating higher specific activity for thiophene HDS over smaller ruthenium crystallites.

  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. First-principles study of hydrogen adsorption on titanium-decorated single-layer and bilayer graphenes

    Institute of Scientific and Technical Information of China (English)

    Pan Hong-Zhe; Wang Yong-Long; He Kai-Hua; Wei Ming-Zhen; Ouyang Yu; Chen Li

    2013-01-01

    The adsorption of hydrogen molecules on titanium-decorated (Ti-decorated) single-layer and bilayer graphenes is studied using density functional theory (DFT) with the relativistic effect.Both the local density approximation (LDA) and the generalized gradient approximation (GGA) are used for obtaining the region of the adsorption energy of H2 molecules on Ti-decorated graphene.We find that a graphene layer with titanium (Ti) atoms adsorbed on both sides can store hydrogen up to 9.51 wt% with average adsorption energy in a range from-0.170 eV to-0.518 eV.Based on the adsorption energy criterion,we find that chemisorption is predominant for H2 molecules when the concentration of H2 molecules absorbed is low while physisorption is predominant when the concentration is high.The computation results for the bilayer graphene decorated with Ti atoms show that the lower carbon layer makes no contribution to hydrogen adsorption.

  15. Effects of heat-treatment and hydrogen adsorption on Graphene grown on Cu foil

    Science.gov (United States)

    Cho, Jongweon; Gao, Li; Tian, Jifa; Cao, Helin; Yu, Qingkai; Guest, Jeffrey; Chen, Yong; Guisinger, Nathan

    2011-03-01

    Graphene has recently been a subject of intense research efforts due to its remarkable physical properties as an ideal two-dimensional material. While numerous different methods for graphene synthesis are being explored, CVD-grown graphene on Cu foil presents the possibility of a large-scale and high-quality synthesis of graphene.[1] To improve the quality of graphene films on Cu foil prepared by CVD and better understand its microscopic growth, atomic-scale characterization becomes of great importance. We have investigated the effects of thermal annealing and hydrogen adsorption/desorption on ex-situ CVD-grown monolayer graphene on polycrystalline Cu foil at the atomic-scale using ultrahigh vacuum scanning tunneling microscopy, and we will report on these studies.

  16. Controlling the spin of co atoms on pt(111) by hydrogen adsorption.

    Science.gov (United States)

    Dubout, Q; Donati, F; Wäckerlin, C; Calleja, F; Etzkorn, M; Lehnert, A; Claude, L; Gambardella, P; Brune, H

    2015-03-13

    We investigate the effect of H adsorption on the magnetic properties of individual Co atoms on Pt(111) with scanning tunneling microscopy. For pristine Co atoms, we detect no inelastic features in the tunnel spectra. Conversely, CoH and CoH2 show a number of low-energy vibrational features in their differential conductance identified by isotope substitution. Only the fcc-adsorbed species present conductance steps of magnetic origin, with a field splitting identifying their effective spin as Seff=2 for CoH and 3/2 for CoH2. The exposure to H2 and desorption through tunnel electrons allow the reversible control of the spin in half-integer steps. Because of the presence of the surface, the hydrogen-induced spin increase is opposite to the spin sequence of CoHn molecules in the gas phase.

  17. Hydrogen adsorption in a highly stable porous rare-earth metal-organic framework: sorption properties and neutron diffraction studies.

    Science.gov (United States)

    Luo, Junhua; Xu, Hongwu; Liu, Yun; Zhao, Yusheng; Daemen, Luke L; Brown, Craig; Timofeeva, Tatiana V; Ma, Shengqian; Zhou, Hong-Cai

    2008-07-30

    A highly stable porous lanthanide metal-organic framework, Y(BTC)(H2O).4.3H2O (BTC = 1,3,5-benzenetricarboxylate), with pore size of 5.8 A has been constructed and investigated for hydrogen storage. Gas sorption measurements show that this porous MOF exhibits highly selective sorption behaviors of hydrogen over nitrogen gas molecules and can take up hydrogen of about 2.1 wt % at 77 K and 10 bar. Difference Fourier analysis of neutron powder diffraction data revealed four distinct D2 sites that are progressively filled within the nanoporous framework. Interestingly, the strongest adsorption sites identified are associated with the aromatic organic linkers rather than the open metal sites, as occurred in previously reported MOFs. Our results provide for the first time direct structural evidence demonstrating that optimal pore size (around 6 A, twice the kinetic diameter of hydrogen) strengthens the interactions between H2 molecules and pore walls and increases the heat of adsorption, which thus allows for enhancing hydrogen adsorption from the interaction between hydrogen molecules with the pore walls rather than with the normally stronger adsorption sites (the open metal sites) within the framework. At high concentration H2 loadings (5.5 H2 molecules (3.7 wt %) per Y(BTC) formula), H2 molecules form highly symmetric novel nanoclusters with relatively short H2-H2 distances compared to solid H2. These observations are important and hold the key to optimizing this new class of rare metal-organic framework (RMOF) materials for practical hydrogen storage applications.

  18. Reversible hydrogen adsorption on Co/N4 cluster embedded in graphene: The role of charge manipulation

    Science.gov (United States)

    Omidvar, Akbar

    2017-08-01

    Electrical charging of Co/N4 cluster embedded in graphene (Co/N4/G) is proposed as an approach for electrocatalytically switchable hydrogen adsorption. Using density functional theory, we found that the H2 molecule is weakly adsorbed on the uncharged Co/N4/G cluster. Our results show that the adsorption energy of hydrogen molecule on Co/N4/G cluster is significantly increased by introducing extra positive charges into the cluster. Once the charges are removed, H2 molecule spontaneously desorb from the Co/N4/G absorbent. Therefore, this approach promises both facile reversibility and tunable kinetics without the need of specific catalysts. Our study indicates that the Co/N4/G nanomaterial is excellent absorbent for controllable and reversible adsorption and release of H2.

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

    Science.gov (United States)

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

    2012-01-01

    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) capture capacity of the activated carbon.

  20. 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.)

  1. 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.

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

    Science.gov (United States)

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

    2015-04-14

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

  3. Effect of hydrogen fluoride on pollen germination and pollen tube growth in Prunus avium L. cv. Royal Ann

    Energy Technology Data Exchange (ETDEWEB)

    Facteau, T.J.; Wang, S.Y.; Rowe, K.E.

    1973-05-01

    Increased fluoride (F) fumigation levels resulted in decrease in percent Royal Ann pollen germination and pollen tube growth. As dose (hour x concentration in ..mu.. gF/m/sup 3/) increased, Van pollen tube growth in vivo decreased. A linear relationship between increased dose and fluoride residue in the flowers was shown. 14 references, 5 figures.

  4. Adsorption

    Directory of Open Access Journals (Sweden)

    Sushmita Banerjee

    2017-05-01

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

  5. Study on adsorption of fluoride onto cross-linked and Al-loaded chitosan resin%交联负载铝壳聚糖树脂对氟的吸附性能研究

    Institute of Scientific and Technical Information of China (English)

    廖国权; 孔令东; 李华; 王爱英

    2011-01-01

    将聚合氯化铝与片状壳聚糖复合制备球状交联负载铝壳聚糖树脂,并研究其除氟性能。通过实验探讨吸附时间、氟初始浓度、树脂用量、pH等因素对树脂除氟效果的影响。研究发现,树脂对氟的吸附动力学规律能用Lagergren一级方程和Lagergren二级方程加以描述,并符合Freundlich吸附等温模型;在树脂用量100mL/g、吸附时间12h时,树脂对氟的去除率为80%左右,pH值影响较小,适用pH范围宽;树脂吸附性能稳定,可用NH3·H2O多次再生,除氟效率与原树脂相近。%A type of spherical, cross-linked and Al-loaded chitosan resin was prepared with PAC and flake chitosan, and its adsorptive property for fluoride was studied. The adsorption efficiency was affected by adsorp- tion time, initial concentration of the fluoride, amount of resin and pH. The Lagergren pseudo-first-order kinetics model and pseudo-second-order kinetics model were used to describe the adsorption process. It is found that the adsorption law of fluoride onto chitosan follows the Freundlich model very well, the adsorption efficiency of fluor- ide can be to about 80% at resin amount of 100 mL/g and adsorption time of 12 h, the effect of pH is not signifi- cant, adsorptive property of the resin is stable and can be regenerated many times by using NH3 · H2O, the adsorption efficiency of fluoride is similar to the original resin.

  6. Effect of O2 pressure on the hydrothermal growth of CuO hierarchical microstructures: characterization and hydrogen adsorption capacity

    Science.gov (United States)

    Roble, M.; Diaz-Droguett, D.

    2017-08-01

    In the present study, the effect of injected O2 pressure to a hydrothermal reactor on the growth, morphology, structure and hydrogen adsorption properties of CuO hierarchical microstructures was investigated. The synthesis consisted of a simple one-step hydrothermal reaction using copper chloride and aqueous ammonia. Hydrothermal reactions were carried at 200 °C at reaction times of 1 and 12 h injecting at the beginning of the synthesis O2 pressures of 0, 30 or 60 bar. The samples were characterized by SEM and EDS for morphological and chemical information, XRD for determination of crystalline phases, lattice parameters and crystallinity grade using Rietveld refinement. Specific surface area was determined using BET method from nitrogen adsorption/desorption isotherm measurements. Hydrogen adsorption capacities at 20 °C were studied for key samples using the quartz crystal microbalance technique under gas exposure pressures between 3 and 100 Torr. It was found that the samples were of monoclinic CuO phase consisting mainly of sphere-like hierarchical microstructures of different average sizes assembled by sheets. The effect of the reactor pressure was mainly seen on average size of the CuO microstructures due to changes in the growth rate, specifically during the first stages of the hydrothermal reaction. Reactor pressure induced changes on the crystallinity of the samples were determined but no correlation was stated. Hydrogen adsorption capacities of studied samples measured at 100 Torr ranged from 0.27 to 0.6 wt%, indicating a good performance as compared with other reported values. Oxygen deficiency in CuO can influence on the hydrogen adsorption capacity.

  7. 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].

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

    Science.gov (United States)

    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 V8C7. 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.

  9. Direct Observation of Hydrogen Adsorption Sites and Nano-Cage Formation in Metal-Organic Frameworks (MOF)

    OpenAIRE

    Yildirim, T.; Hartman, M. R.

    2005-01-01

    The hydrogen adsorption sites in MOF5 were determined using neutron powder diffraction along with first-principles calculations. The metal-oxide cluster is primarily responsible for the adsorption while the organic linker plays only a secondary role. Equally important, at low temperatures and high-concentration, H2 molecules form unique interlinked high-symmetry nano-clusters with intermolecular distances as small as 3.0 Ang. and H2-uptake as high as 10-wt%. These results hold the key to opti...

  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. Low-temperature adsorption/storage of hydrogen on FAU, MFI, and MOR zeolites with various Si/Al ratios: effect of electrostatic fields and pore structures.

    Science.gov (United States)

    Jhung, Sung Hwa; Yoon, Ji Woong; Lee, Ji Sun; Chang, Jong-San

    2007-01-01

    Several zeolites, such as faujasite, mordenite, and ZSM-5, with various aluminum contents have been used to analyze the effect of aluminum or cation concentration (strength of electrostatic field) on hydrogen adsorption at low temperature. Irrespective of the zeolite structure, the adsorption capacity, isosteric heat of adsorption (-DeltaHads), surface coverage, and micropore occupancy increase with increasing aluminum content of a zeolite. Zeolites with a higher amount of aluminum favorably adsorb hydrogen at relatively low pressures. For zeolites with similar aluminum contents, the adsorption capacity, isosteric heat of adsorption, surface coverage, and micropore occupancy are in the order of mordenite>ZSM-5>faujasite, probably due to differing pore sizes and the presence or absence of pore intersections. This work demonstrates that zeolites with strong electrostatic fields and narrow pores without intersections are beneficial for high hydrogen uptake.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-07-01

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

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

    Science.gov (United States)

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

    2017-01-01

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

  14. Computational investigation of hydrogen adsorption in silicon-lithium binary clusters

    Indian Academy of Sciences (India)

    Naresh K Jena; K Srinivasu; Swapan K Ghosh

    2012-01-01

    Theoretical studies on hydrogen adsorption properties of silicon-lithium binary clusters are carried out. We have considered three different clusters viz., Si5Li−5, Si5Li6 and Si5Li$^{+}_{7}$ and for each cluster, the geometries of different possible isomers are optimized. In all the minimum energy isomers of the three clusters considered, two of the lithium atoms are found to be situated in the axial positions and the remaining lithium atoms are in the equatorial position in the Si5 plane. The lithium atoms which are in Si5 plane are bonded to the Si-Si edge through a bridged bond instead of a corner in the Si5 ring. From the calculated atomic charges, it is found that there is a charge transfer from lithium to silicon leaving a partial positive charge on the Li atoms and the axial lithium atoms are more charged as compared to the remaining lithium atoms. In the case of Si5Li6 and Si5Li$^{+}_{7}$, the Li sites can trap a total of 14 and 17 H2 molecules, respectively, with each bridge bonded Li site adsorbing three H2 molecules and each axial Li adsorbing one H2 molecule which corresponds to a gravimetric density of 13.33 wt% and 15.25 wt%, respectively.

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

    Science.gov (United States)

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

    2013-03-18

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

  16. Hydrogen adsorption on hydrogen storage alloy surface and electrochemical performances of the M1Ni{sub 4.0}Co{sub 0.6}Al{sub 0.4} alloy electrodes before and after surface treatment

    Energy Technology Data Exchange (ETDEWEB)

    Chen, W.X.; Xu, Z.D. [Zhejiang Univ., Hangzhou (China). Dept. of Chemistry; Tu, J.P. [Zhejiang Univ., Hangzhou (China). Dept. of Materials Science and Engineering; Li, H.Y.; Chen, S.; Bao, S.N. [Zhejiang Univ., Hangzhou (China). Dept. of Physics; Yuan, J. [Zhejiang Univ., Hangzhou (China). State Key Lab. of Si Material Science

    2001-07-01

    The surfaces of the hydrogen storage alloy powders (MlNi{sub 4.0}Co{sub 0.6}Al{sub 0.4}) before and after surface treating were analyzed by X-ray photoelectron spectroscopy (XPS), electron probe micro-analysis (EPMA), inductively coupled plasma spectroscopy (ICP). It was found that a Ni-rich surface layer was produced and the specific surface area was augmented by the surface treatment with a hot 6 MKOH or 6 MKOH+0.02 MKBH{sub 4} solution due to the preferential dissolution of Al and the etching of the hot alkaline solution. The effect of the surface treatments on the hydrogen adsorption on the alloy surface was for the first time evaluated by means of the thermal desorption spectroscopy (TDS). It was found that the surface treatments enhanced the hydrogen adsorption on the alloy surfaces and produced new adsorption states. The untreated alloy had only one hydrogen adsorption peak at about 400 K. There were two hydrogen adsorption states at about 540 and 630 K on the surface of the alloy treated with 6 MKOH. In the case of the alloy treated with 6 MKOH+0.02 MKBH{sub 4} three hydrogen adsorption peaks were observed at about 390, 540 and 630 K, respectively. The results of electrochemical measurements showed that the treated alloy electrodes exhibited higher exchange current density for the hydrogen electrode reaction than the untreated hydrogen alloy. After the surface treatment, the hydrogen adsorption enhancement on the treated alloy surface facilitated the hydrogen electrode reaction process on the alloy electrodes and results in good activation and low polarization resistance. (author)

  17. Adsorption of charged and neutral polymer chains on silica surfaces: The role of electrostatics, volume exclusion, and hydrogen bonding

    Science.gov (United States)

    Spruijt, Evan; Biesheuvel, P. M.; de Vos, Wiebe M.

    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 modified hard-sphere equation of state, adapted for mixtures of connected beads. Our model is applicable to neutral, charged, and ionizable surfaces and polymer chains alike and accounts for polarizability effects of the adsorbed layer and chemical interactions between polymer chains and the surface. We compare our model predictions to data of a classical system for polymer adsorption: neutral poly(N -vinylpyrrolidone) (PVP) on silica surfaces. The model shows that PVP adsorption on silica is driven by surface hydrogen bonding with an effective maximum binding energy of about 1.3 kBT per PVP segment at low p H . As the p H increases, the Si-OH groups become increasingly dissociated, leading to a lower capacity for H bonding and simultaneous counterion accumulation and volume exclusion close to the surface. Together these effects result in a characteristic adsorption isotherm, with the adsorbed amount dropping sharply at a critical p H . Using this model for adsorption data on silica surfaces cleaned by either a piranha solution or an O2 plasma, we find that the former have a significantly higher density of silanol groups.

  18. 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}.

  19. The differences of tooth density changes in the applications of 45% carbamide peroxide PF and 38% hydrogen peroxide PF as dental bleaching agents and after the application of 1.2% acidulated phosphoric fluoride

    Directory of Open Access Journals (Sweden)

    Devriza Jurnalis

    2010-03-01

    Full Text Available The changes of tooth density is caused by the dissolutions of mineral enamel (demineralization by bleaching agent. The purpose of this research was intended to know tooth density changes after the application of bleaching agent using 45% carbamide peroxide potassium fluoride (PF and 38% hydrogen peroxide potassium fluoride (PF and after the application of 1.2% acidulated phosphoric fluoride (APF.This research was true experimental in-vitro. Sample taking was by random sampling. The sample consisted of 32 maxillary central incisive permanent teeth. The tooth density was measured using RVG (Radiovisiography. The research results were analyzed and tested in a pair and in a pair of two sample for means using t student method. The conclusion of the research was a decrease of tooth density after the application of bleaching agent with 45% carbamide peroxide PF and 38% hydrogen peroxide PF with statistically significant. After the application of 1.2% APF the density increased significantly but the density was lower than original density. There was no significant difference between bleached with 45% carbamide peroxide potassium fluoride and 38% hydrogen peroxide potassium fluoride.

  20. Characterisation of a new adsorbent (beta cyclodextrin modified hybrid hydrous iron-zirconium oxide) to remove fluoride from aqueous solution

    Science.gov (United States)

    Saha, Indranil

    2017-04-01

    Prolonged use of fluoride contaminated water (>1.5mg L -1) causes serious problems to public health and ultimately leads to skeletal fluorosis. There is an urgent need to develop more efficient fluoride scavenging materials for designing water filters. A simple and efficient adsorbent (CHIZO, beta-Cyclodextrin (b-CD) amended hydrous iron-zirconium hybrid oxide), has been developed, characterised and tested. The results indicate the efficacy of CHIZO on fluoride removal from an aqueous solution. The agglomerated micro structured composite material has several new features such as very poor crystallinity confirmed from TEM images. BET experiment reveals a surface area of 0.2070 m2 g- 1 and pore volume of 0.0476 cm3 g -1. The findings also indicate the highly pH dependent fluoride adsorption by CHIZO which decreases with an increase in pH, and pseudo-second order kinetics control the reaction.Isotherm study indicates Langmuir isotherm was the best fit model to describe the adsorption equilibrium. Significantly higher monolayer adsorption capacity of fluoride (31.35 mg g -1) than the host hydrous Fe-Zr oxide (8.21 mg g -1) at pH 7.0 and 303 K was observed. Thermodynamic parameter indicates spontaneous nature of CHIZO which is due to the exothermic nature of the reaction. Apart from this phosphate and sulphate have some impact (interference) on fluoride adsorption. b-CD forms inclusion complexes by taking up fluoride ions from water into its central cavity. Several factors are involved regarding high efficacy of the system such as the release of enthalpy-rich water molecules from its cavity, electrostatic interactions, hydrogen bonding and release of conformational strain. However, the regeneration is difficult because of probable entrapping of fluoride inside the cavity of b-CD with hydrogen bonding. It has been found that only 0.9 g of CHIZO is able to reduce the fluoride level to below 1.0 mg L -1 in one-litre of fluoride spiked (5.0 mg L- 1) natural water sample

  1. 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.

  2. Cobalt (hydr)oxide/graphite oxide composites: importance of surface chemical heterogeneity for reactive adsorption of hydrogen sulfide.

    Science.gov (United States)

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

    2012-07-15

    Composites of cobalt (hydr)oxide and graphite oxide (GO) were obtained and evaluated as adsorbents of hydrogen sulfide at ambient conditions. The surface properties of the initial and exhausted samples were studied by FTIR, TEM, SEM/EDX, XRD, adsorption of nitrogen, potentiometric titration, and thermal analysis. The results obtained show a significant improvement in their adsorption capacities compared to parent compounds. The importance of the OH groups of cobalt (hydr)oxide/GO composites and new interface chemistry for the adsorption of hydrogen sulfide on these materials is revealed. The oxygen activation by the carbonaceous component resulted in formation of sulfites. Water enhanced the removal process. This is the result of the basic environment promoting dissociation of H(2)S and acid-base reactions. Finally, the differences in the performance of the materials with different mass ratios of GO were linked to the availability of active sites on the surface of the adsorbents, dispersion of these sites, their chemical heterogeneity, and location in the pore system.

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

    Science.gov (United States)

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

    2017-03-29

    By inserting an acetylene bond into the organic linkers of porous materials, hydrogen storage can be significantly enhanced; however, the mechanism of this enhancement remains elusive. Herein, we developed a new diamond-like carbon allotrope (referred as diamond-like diacetylene a.k.a. DDA) with medium pores constructed by inserting -C[triple bond, length as m-dash]C-C[triple bond, length as m-dash]C- ligands into the -C-C- bonds of diamond. The structural, mechanical, and electrical properties, as well as hydrogen storage capacities were investigated for this novel material using density functional theory and Monte Carlo simulations. The optimized geometry of DDA shows a high surface area and free pore volume of ca. 5498.76 m(2) g(-1) and 2.0486 m(3) g(-1), respectively. DDA also exhibits structural stability and special electronic properties. Interestingly, DDA exhibits exceptional gravimetric hydrogen storage capacity as well as volumetric one. The excess gravimetric and volumetric H2 uptakes at 77 K and 2.0 MPa hit a maximum of 14.12 wt% and 603.35 cm(3) (STP) cm(-3), respectively, which substantially exceeds those previously reported for MOF or PAF materials. Even at 243 K and 12 MPa, the total gravimetric H2 uptake of DDA reaches 5.38 wt%. To the best of our knowledge, DDA is one of porous materials with the maximum physical hydrogen uptake. It is also one of the few materials that can be close to meeting hydrogen storage target of the US department of energy at room temperature. Significantly, DDA shows the deliverable hydrogen storage capacity up to 5.28 wt% at room temperature. Through analyzing the effect of the acetylene position in the DLCAs on their hydrogen storage capacities, we found that the high hydrogen adsorption performance of DDA is mainly attributed to its high surface area, large number of adsorption sites, and appropriate binding energy. In summary, the newly developed DDA is a promising candidate for hydrogen storage and provides a new

  4. Adsorption of High Fluoride in Drinking Water by Aluminum Sulfate Impregnated Activated Alumina Granules%硫酸铝浸渍活性氧化铝球吸附饮水中的高浓度氟

    Institute of Scientific and Technical Information of China (English)

    吴代赦; 刘容; 杜俊逸; 李萍

    2011-01-01

    Aluminum sulfate impregnated activated alumina granules (AIAA) are the common adsorbent for high fluoride (F) drinking water, the adsorption properties of AIAA were influenced by sorts of factors. In batch adsorption experiments, the adsorption performance of AIAA in high fluoride drinking water was investigated by examining the effects of different factors, including AIAA amount to fluoride solution volume (m(AIAA): V) (2 -40 g · L-1) ,fluoride mass concentration (ρ(F)) (2 - 100 mg · L-1) ,pH (4 - 10) ,temperature ( 11 -33 ℃ ) and time on fluoride adsorption. Under the conditions of 11 -33 ℃ ,pH of 4 - 10,m(AIAA) : V at 20 g · L-1 ,AIAA could remove more than 90% F- for fluoride-containing water (10 mg · L-1) after 3 h,which satisfied sufficiently with the hygienic standard for F in drinking water. Langmuir and Freundlich models were adopted to fit the adsorption data. The results showed that the linear Langmuir model was the best fitting method at ρ(F) from 2 to 100 mg · L-1 ,pH from 5 to 10 and temperature from 11 to 33 ℃ ; and the non-linear Freundlich model was the best fitting method at ρ(F) from 2 to 1 000 mg· L-1 or at ρ(F) from 2 to 100 mg ·L -1 ,and pH at 4. With the increasing of ρ(F) in solution and temperature, the decreasing of solution pH, the adsorption capacity of AIAA was increased gradually.%硫酸铝浸渍活性氧化铝球(AIAA)是饮水除氟领域常用的吸附剂,它对氟的吸附性能受各种因素的影响.静态吸附通过改变AIAA质量与氟溶液体积比(m(AIAA):V)(2~40g·L-1)、氟的质量浓度(p(F))(2~100mg·L-1)、pH值(4~10)、温度(11~33℃)和时间等实验参数,研究这些因素对AIAA吸附除氟的影响.在11~33℃的温度范围内、pH值变化为4~10之间时,当m(AIAA):V为20 g·L-1,3 h内处理ρ(F)为10 mg·L-1水溶液其氟的去除率可达90%以上,足以保证其满足饮用水的含氟标准.利用Langmuir和Freundlich模型对吸附数据进行了拟合研

  5. Grasping hydrogen adsorption and dynamics in metal-organic frameworks using (2)H solid-state NMR.

    Science.gov (United States)

    Lucier, Bryan E G; Zhang, Yue; Lee, Kelly J; Lu, Yuanjun; Huang, Yining

    2016-06-18

    Record greenhouse gas emissions have spurred the search for clean energy sources such as hydrogen (H2) fuel cells. Metal-organic frameworks (MOFs) are promising H2 adsorption and storage media, but knowledge of H2 dynamics and adsorption strengths in these materials is lacking. Variable-temperature (VT) (2)H solid-state NMR (SSNMR) experiments targeting (2)H2 gas (i.e., D2) shed light on D2 adsorption and dynamics within six representative MOFs: UiO-66, M-MOF-74 (M = Zn, Mg, Ni), and α-M3(COOH)6 (M = Mg, Zn). D2 binding is relatively strong in Mg-MOF-74, Ni-MOF-74, α-Mg3(COOH)6, and α-Zn3(COOH)6, giving rise to broad (2)H SSNMR powder patterns. In contrast, D2 adsorption is weaker in UiO-66 and Zn-MOF-74, as evidenced by the narrow (2)H resonances that correspond to rapid reorientation of the D2 molecules. Employing (2)H SSNMR experiments in this fashion holds great promise for the correlation of MOF structural features and functional groups/metal centers to H2 dynamics and host-guest interactions.

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

    Directory of Open Access Journals (Sweden)

    Chun-Lin Chu

    2013-01-01

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

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

    Science.gov (United States)

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

    1974-01-01

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

  8. 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}.

  9. Utilization of waste phosphogypsum to prepare hydroxyapatite nanoparticles and its application towards removal of fluoride from aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Deyi, E-mail: xixizhang@lut.cn [College of Petrochemical Technology, Lanzhou University of Technology, Lanzhou 730050 (China); State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials, Lanzhou University of Technology, Lanzhou 730050 (China); Luo, Heming; Zheng, Liwen; Wang, Kunjie; Li, Hongxia; Wang, Yi; Feng, Huixia [College of Petrochemical Technology, Lanzhou University of Technology, Lanzhou 730050 (China)

    2012-11-30

    Highlights: Black-Right-Pointing-Pointer A novel approach on recycle of waste phosphogypsum was exploited. Black-Right-Pointing-Pointer Phosphogypsum was utilized to prepare hydroxyapatite nanoparticles with high purity. Black-Right-Pointing-Pointer nHAp derived from PG exhibits excellent adsoprtion capacity for fluoride. Black-Right-Pointing-Pointer Fluoride adsorbs onto nHAp mainly by electrostatic interaction and hydrogen bond. - Abstract: In the present study, waste phosphogypsum (PG) was utilized firstly to prepare hydroxyapatite nanoparticles (nHAp) via microwave irradiation technology. The nHAp derived from PG exhibited a hexagonal structure with the particle size about 20 nm Multiplication-Sign 60 nm and high purity. Meanwhile, the adsorption behaviour of fluoride onto the nHAp derived from PG was investigated to evaluate the potential application of this material for the treatment of the wastewater polluted with fluoride. The results indicate that the nHAp derived from PG can be used as an efficient adsorbent for the removal of fluoride from aqueous solution. The maximum adsorption capacities calculated from Langmuir-Freundlich model were 19.742, 26.108, 36.914 and 40.818 mg F{sup -}/g nHAp for 298, 308, 318 and 328 K, respectively. The pseudo-second order kinetic model was found to provide the best correlation of the used experimental data compared to the pseudo-first order and the adsorption isotherm could be well defined by Langmuir-Freundlich equation. The adsorption mechanism investigation shows that electrostatic interaction and hydrogen bond are the main driving force for fluoride uptake onto nHAp derived from waste PG.

  10. 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

  11. Crystal structure of μ-fluorido-bis{(η4-cyclooctadiene[hexafluoridoantimonato(V]platinum(II} hexafluoridoantimonate(V hydrogen fluoride 0.75-solvate

    Directory of Open Access Journals (Sweden)

    Konrad Seppelt

    2016-01-01

    Full Text Available In the complex cation of the binuclear solvated title salt, [Pt2F(SbF62(C8H122]SbF6·0.75HF, an F atom bridges the two platinum(II atoms with a bond angle of 123.3 (2°. The corresponding Pt—F bond lengths are in the range of other fluorine-bridged binuclear platinum(II complexes. Two of the three SbF6− anions each coordinate with one F atom to one platinum(II atom. Including the η4-bound cyclooctadiene (COD ligands, the overall coordination sphere of each platinum(II atom is square-planar. The third SbF6− anion is not bound to the complex. Hydrogen fluoride is present in the crystal structure as a solvent disordered over three positions, each with an occupancy of 0.25. F...F distances of 2.5512 (7, 2.6076 (8 and 3.2215 (10 Å to surrounding SbF6− anions are indicative of F—H...F hydrogen-bonding interactions although no H atoms could be localized for the disordered solvent molecules. The resulting hydrogen-bonded network is three-dimensional.

  12. Experimental study on high-pressure adsorption of hydrogen on activated carbon

    Institute of Scientific and Technical Information of China (English)

    周亚平; 周理

    1996-01-01

    A systematic measurement of H2 adsorption on activated carbon over a wide scope of conditions was completed for the first time using a novel cryostat developed by the present authors. The equilibrium temperatures covered 77-298 K with the space of about 20 K, and the equilibrium pressures increased from 0 to about 7MPa. A set of adsorption/desorption isotherms was obtained by a standard volumetric method. This set of experimental data was fitted to all the well-known models of type-I isotherms, and Dubinin-Astakhov (D-A) equation was found to be the best-fit one On the basis of D-A model one can predict adsorption with relative error of ±4%. A 3-dimensional adsorption surface was also constructed, and the isosteric heat of adsorption was analytically determined. Except in the low pressure area, the calculated values agreed well with the experimental ones. Finally, the troubles encountered in applying D-A equation to supercritical adsorption is discussed.

  13. Removal of fluoride ion by bone char produced from animal biomass.

    Science.gov (United States)

    Kawasaki, Naohito; Ogata, Fumihiko; Tominaga, Hisato; Yamaguchi, Isao

    2009-01-01

    Bone char (BC) was prepared by carbonizing four types of animal biomass, and the adsorption of fluoride ions and elution of phosphate ions were investigated. It was found that the BC yield decreased as carbonization temperature increased, and that carbonization temperature had no significant effect on surface pH, base or acid consumptions. Fluoride ion adsorption was increased in BC produced at a low carbonization temperature. The adsorption mechanism of fluoride ion on BCs might be monolayer adsorption. BC can potentially be used to remove fluoride ions in drinking water. However, it was found that phosphate ions from BC are eluted due to adsorption of fluoride ions, and that ingestion of large amounts of phosphate ions inhibits reabsorption of calcium in the human body. Thus there is a need to study the elution behavior of phosphate ions. The adsorption mechanisms of fluoride ions onto BC would be a physical adsorption onto BC and phosphate ion in BC is exchanged to fluoride ion.

  14. Hydrogen adsorption and storage of Ca-decorated graphene with topological defects: A first-principles study

    Science.gov (United States)

    Ma, Ling; Zhang, Jian-Min; Xu, Ke-Wei; Ji, Vincent

    2014-09-01

    As a candidate for hydrogen storage medium, geometric stability and hydrogen capacity of Ca-decorated graphene with topological defects are investigated using the first-principle based on density functional theory (DFT), specifically for the experimentally realizable single carbon vacancy (SV), 585 double carbon vacancy (585 DCV) and 555-777 double carbon vacancy (555-777 DCV) defects. It is found that Ca atom can be stabilized on above defective graphenes since Ca's binding energy on vacancy defect is much larger than its cohesive energy. Up to six H2 molecules can stably bind to a Ca atom on defective graphene with the average adsorption energies of 0.17-0.39 eV/H2. The hybridization of the Ca-3d orbitals with H2-σorbitals and the electrostatic interaction between the Ca cation and the induced H2 dipole both contribute to the H2 molecules binding. Double-side Ca-decorated graphene with 585 DCV and 555-777 DCV defects can theoretically reach a gravimetric capacity of 5.2 wt% hydrogen, indicating that Ca-decorated defective graphene can be used as a promising material for high density hydrogen storage.

  15. Facile solvent-thermal synthesis of ultrathin MoSe2 nanosheets for hydrogen evolution and organic dyes adsorption

    Science.gov (United States)

    Jiang, Qingqing; Lu, Yongfeng; Huang, Zhengxi; Hu, Juncheng

    2017-04-01

    The flower-like MoSe2 nanospheres with average size of 200 nm which composed of ultrathin nanosheets were synthesized by facile solvent-thermal method. AFM analysis indicated that the thickness of the MoSe2 nanosheets could be changed from 3.4 to 6.4 nm by changing the chains of n-alcohol solvent. The as prepared MoSe2 nanosheets in ethanol solvent exhibited the best electrochemical performance and the highest adsorption capability as compared to samples synthesized in other n-alcohol solvent with longer chains. It was due to MoSe2 synthesized in ethanol exhibited higher crystallinity and better wettability than other samples. The maximum adsorption capability of Rhodamine B (RhB) on MoSe2 nanosheets reached 133 mg g-1 in 5 min, while the same adsorption capabilities on activated carbon need 20 min. Electrochemical results exhibited a relatively small onset potential (120 mV), small Tafel slope (71 mV/dec), and long term stability for MoSe2 synthesized in ethanol which making it a promising candidate for hydrogen evolution reaction.

  16. Volumetric apparatus for hydrogen adsorption and diffusion measurements: sources of systematic error and impact of their experimental resolutions.

    Science.gov (United States)

    Policicchio, Alfonso; Maccallini, Enrico; Kalantzopoulos, Georgios N; Cataldi, Ugo; Abate, Salvatore; Desiderio, Giovanni; Agostino, Raffaele Giuseppe

    2013-10-01

    The development of a volumetric apparatus (also known as a Sieverts' apparatus) for accurate and reliable hydrogen adsorption measurement is shown. The instrument minimizes the sources of systematic errors which are mainly due to inner volume calibration, stability and uniformity of the temperatures, precise evaluation of the skeletal volume of the measured samples, and thermodynamical properties of the gas species. A series of hardware and software solutions were designed and introduced in the apparatus, which we will indicate as f-PcT, in order to deal with these aspects. The results are represented in terms of an accurate evaluation of the equilibrium and dynamical characteristics of the molecular hydrogen adsorption on two well-known porous media. The contribution of each experimental solution to the error propagation of the adsorbed moles is assessed. The developed volumetric apparatus for gas storage capacity measurements allows an accurate evaluation over a 4 order-of-magnitude pressure range (from 1 kPa to 8 MPa) and in temperatures ranging between 77 K and 470 K. The acquired results are in good agreement with the values reported in the literature.

  17. STUDY ON THE ADSORPTION PROPERTY OF ADSORBENT OF CERIUM-LOADED RED MUD AGAINST FLUORIDE IN WASTEWATER%赤泥负载铈吸附剂对废水中氟的吸附性能研究

    Institute of Scientific and Technical Information of China (English)

    马淞江; 罗道成

    2013-01-01

    将赤泥通过盐酸活化,得到酸活化赤泥,以酸活化赤泥为载体,氧化铈为活性组分,制备了赤泥负载铈吸附剂,在25℃和静态条件下,对赤泥负载铈吸附剂处理含氟废水进行了研究.结果表明,赤泥负载铈吸附剂的制备条件为:盐酸浓度为6 mol/L,赤泥负载铈的反应时间为16h,四水硫酸铈的质量浓度为0.4 g/L,焙烧温度为500℃;在废水pH为6.0,氟的质量浓度为40 mg/L,吸附时间为90 min,按氟与赤泥负载铈吸附剂质量比为1∶100投加赤泥负载铈吸附剂进行处理,氟的去除率可达98%以上.利用Langrnuir吸附等温式对吸附数据进行拟合,得到25℃下的线性方程为(ρe/qe)/(g·L-1)=[0.016 3ρe/(mg· L-1)]+0.050 3,线性相关性R2=0.992 3,吸附剂的饱和吸附量为61.35 mg/g.氟在吸附剂表面的吸附是单分子层吸附.%The acid activated red mud was prepared after red mud was activated by hydrochloric acid. Adsorbent of cerium-loaded red mud was prepared with the acid activated red mud as a carrier, cerium oxide as an active component. Under the condition of 25 ℃ and static state, The treatment of wastewater containing fluoride with the adsorbent of cerium-loaded red mud was studied. The results showed that the preparation conditions of the adsorbent of cerium-oaded red mud were as follows: hydrochloric acid concentration 6 mol/L, reaction time of cerium-loaded red mud 16 h, cerium sulfate four water concentration 0.4 g/L and calcination temperature 500 ℃; the fluoride removing efficiency was above 98% at an adsorption time of 90min, from the wastewater with a pH of 6.0, fluoride concentration of 40 mg/L in the wastewater, and the fluoride mass ratio to the adsorbent of cerium-loaded red mud of 1:100. The adsorption process of the adsorbent of cerium-loaded red mud against the fluoride could be well fitted by Langmuir isotherm equation, its linear equation was (pe/qe)/(g ·L-1)=[0.016 3pe/(mg · L-1)]+0.050 3 (R2=0.992 3). The

  18. Equilibrium Modeling for Hydrogen Isotope Separation by Cryogenic Adsorption%氢同位素低温吸附分离的平衡吸附模型

    Institute of Scientific and Technical Information of China (English)

    张东辉; 周理; 苏伟; 孙艳

    2006-01-01

    The separation of hydrogen and deuterium by cryogenic adsorption was conducted, using the molecular sieve 5A as adsorbent, helium as the carrier gas in a fixed column. The breakthrough curves of hydrogen, deuterium and the mixture of two components in helium carrier gas were measured, a separation factor, approximately 2, for the hydrogen-deuterium binary mixture was obtained. The equilibrium model was built for simulation of the concentration distribution for single hydrogen, deuterium and their mixture with helium carrier in the fixed column, and the simulation compared well with the experimental results.

  19. Utilization of waste phosphogypsum to prepare hydroxyapatite nanoparticles and its application towards removal of fluoride from aqueous solution.

    Science.gov (United States)

    Zhang, Deyi; Luo, Heming; Zheng, Liwen; Wang, Kunjie; Li, Hongxia; Wang, Yi; Feng, Huixia

    2012-11-30

    In the present study, waste phosphogypsum (PG) was utilized firstly to prepare hydroxyapatite nanoparticles (nHAp) via microwave irradiation technology. The nHAp derived from PG exhibited a hexagonal structure with the particle size about 20 nm × 60 nm and high purity. Meanwhile, the adsorption behaviour of fluoride onto the nHAp derived from PG was investigated to evaluate the potential application of this material for the treatment of the wastewater polluted with fluoride. The results indicate that the nHAp derived from PG can be used as an efficient adsorbent for the removal of fluoride from aqueous solution. The maximum adsorption capacities calculated from Langmuir-Freundlich model were 19.742, 26.108, 36.914 and 40.818 mg F(-)/g nHAp for 298, 308, 318 and 328 K, respectively. The pseudo-second order kinetic model was found to provide the best correlation of the used experimental data compared to the pseudo-first order and the adsorption isotherm could be well defined by Langmuir-Freundlich equation. The adsorption mechanism investigation shows that electrostatic interaction and hydrogen bond are the main driving force for fluoride uptake onto nHAp derived from waste PG.

  20. Development of a reaxff reactive force field for silicon/oxygen/hydrogen/fluoride interactions and applications to hydroxylation and friction

    Science.gov (United States)

    Yeon, Jejoon

    Molecular dynamics (MD) simulations with the ReaxFF reactive force field were carried out to find the atomistic mechanisms for tribo-chemical reactions occurring at the sliding interface of fully-hydroxylated amorphous silica and oxidized silicon as a function of interfacial water amount. The ReaxFF-MD simulations showed a significant amount of mass transfer across the interface occurs during the sliding. In the absence of water molecules, the interfacial mixing was initiated by dehydroxylation followed by the Si-O-Si bond formation bridging two solid surfaces. In the presence of sub-monolayer thick water, the dissociation of water molecules can provide additional reaction pathways to form the Si-O-Si bridge bonds and mass transfers across the interface. However, when the amount of interfacial water molecules was large enough to form full monolayer, the degree of mass transfer was substantially reduced since the silicon atoms at the sliding interface were terminated with hydroxyl groups rather than forming interfacial Si-O-Si bridge bonds. The ReaxFF-MD simulations clearly showed the role of water molecules in atomic scale mechano-chemical processes during the sliding and provided physical insights into tribochemical wear processes of silicon oxide surfaces observed experimentally. In addition to this, we performed reactive force field molecular dynamics simulation to observe the hydrolysis reactions between water molecules and locally strained SiO2 geometries. We improved the Si/O/H force field from Fogarty et al.1, to more accurately describe the hydroxylation reaction barrier for strained and non-strained Si-O structures, which are about 20 kcal/mol and 30 kcal/mol, respectively. After optimization, energy barrier for the hydroxylation shows a good agreement with DFT data. The observation of silanol formation at the high-strain region of a silica nano-rod also supports the concept that the adsorption of water molecule: hydroxyl formation favors the geometry with

  1. Adsorption equilibrium and adsorption rate in N{sub 2}O/hydrogenation synthesis mordenite system; N{sub 2}O/suisoka gosei morudenaito keie ni okeru kyuchaku haiko to kyuchaku sokudo

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Tadashi; Komatsu, Hiromitsu; Takahashi, Yoshito; Kato, Satoru; Nagahama, Kunio [Tokyo Metropolitan University, Tokyo (Japan)

    1999-06-05

    Adsorption equilibrium and adsorption rate in N{sub 2}O/hydrogenation synthesis mordenite system were examined by the constant volume method. N{sub 2}O introduction pressure was adjusted to 70kPa comparatively high-dense, it was made to contact to the hydrogenation mordenite each other and by the mercury manometer pressure change and the N{sub 2}O absorbed amount was obtained. As the result, the adsorption equilibrium relation of N{sub 2}O could be arranged in the Langmuir style, and it was proven that N{sub 2}O equivalent heat of adsorption corresponded to the physical. And, the diffusion of N{sub 2}O in the hydrogenation synthesis mordenite was analyzed according to the surface diffusion model. Whether it was to show the aging variation of absorbed amount by assuming that it lowers with the progress of the adsorption, at the good accuracy was made on N{sub 2}O surface diffusion coefficient. In addition, the relationship between surface diffusion coefficient and zeolite pore diameter was clearly filtered. (translated by NEDO)

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

    NARCIS (Netherlands)

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

    2009-01-01

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

  3. Hydrogen Adsorption onto Magnesium Palladium and Magnesium Palladium Niobium Multilayer Thin Films

    Science.gov (United States)

    Steinmetz, Christian; Hettinger, Jeffrey; Dobbins, Tabbetha

    2013-03-01

    We report on the synthesis and characterization of magnesium palladium and magnesium niobium multilayer thin films as a possible reversible hydrogen storage material. The multilayer thin films are characterized by x-ray diffraction (XRD) and x-ray reflectivity (XRR) before and after hydrogen uptake. This study examines the optimal thickness of the magnesium film which would allow the diffusion of hydrogen to form magnesium hydride (MgH2). Thin barriers of palladium and niobium permit hydrogen to permeate while acting as a diffusion barrier to oxygen. Multilayer thin films are grown with various magnesium thicknesses via magnetron sputtering on a sapphire substrate. Thicknesses of Mg, MgH2, Pd, and Nb are reported. Likewise, interfacial roughness attributable to hydrogenation and dehydrogenation cycling measured using XRR are reported.

  4. A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water ice: Defining Adsorption in Classical Molecular Dynamics

    Science.gov (United States)

    Dupuy, John L.; Lewis, Steven P.; Stancil, P. C.

    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 (H2) 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.

  5. 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...

  6. Fabrication of Low Adsorption Energy Ni-Mo Cluster Cocatalyst in Metal-Organic Frameworks for Visible Photocatalytic Hydrogen Evolution.

    Science.gov (United States)

    Zhen, Wenlong; Gao, Haibo; Tian, Bin; Ma, Jiantai; Lu, Gongxuan

    2016-05-04

    An effective cocatalyst is crucial for enhancing the visible photocatalytic performance of the hydrogen generation reaction. By using density-functional theory (DFT) and frontier molecular orbital (FMO) theory calculation analysis, the hydrogen adsorption free energy (ΔGH) of Ni-Mo alloy (458 kJ·mol(-1)) is found to be lower than that of Ni itself (537 kJ·mol(-1)). Inspired by these results, the novel, highly efficient cocatalyst NiMo@MIL-101 for photocatalysis of the hydrogen evolution reaction (HER) was fabricated using the double solvents method (DSM). In contrast with Ni@MIL-101 and Mo@MIL-101, NiMo@MIL-101 exhibited an excellent photocatalytic performance (740.2 μmol·h(-1) for HER), stability, and high apparent quantum efficiency (75.7%) under 520 nm illumination at pH 7. The NiMo@MIL-101 catalyst also showed a higher transient photocurrent, lower overpotential (-0.51 V), and longer fluorescence lifetime (1.57 ns). The results uncover the dependence of the photocatalytic activity of HER on the ΔGH of Ni-Mo (MoNi4) alloy nanoclusters, i.e., lower ΔGH corresponding to higher HER activity for the first time. The NiMo@MIL-101 catalyst could be a promising candidate to replace precious-metal catalysts of the HER.

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

    OpenAIRE

    V.Viditha, M.Venkateswer Rao, K.Srilatha11, V.Himabindu, Anjaneyulu Yerramilli

    2013-01-01

    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 pap...

  8. Irradiation of dental enamel with Q-switched lambda = 355-nm laser pulses: surface morphology, fluoride adsorption, and adhesion to composite resin.

    Science.gov (United States)

    Wheeler, Cameron R; Fried, Daniel; Featherstone, John D B; Watanabe, Larry G; Le, Charles Q

    2003-01-01

    Lasers can be used to modify the chemical composition of dental enamel to increase the bond strength to restorative materials and to render the mineral phase more resistant to acid dissolution. Previous studies have suggested a synergistic relationship between CO(2) laser irradiation and fluoride treatment on increased resistance to acid dissolution. In this study a near-UV laser operating with lambda = 355-nm laser pulses of 3-5 nanoseconds duration was used to modify the surface morphology of dental enamel to increase the bond strength to restorative materials and increase the uptake of topical fluoride to render the surface more resistant to acid dissolution. We hypothesize that the short UV laser pulses are primarily absorbed by protein and lipid localized between the enamel prisms resulting in removal of intact mineral effectively etching the surface without thermal modification of the mineral phase. Such modification is likely to increase the permeability of the enamel surface and the subsequent absorption of fluoride. In addition, there is an increase in surface roughness without the formation of a layer of loosely adherent, thermally modified enamel that increases the bond strength to composite restorative materials. The surfaces of blocks of bovine enamel, 5 x 5 mm(2), were uniformly irradiated by 355-nm laser pulses and subsequently bonded to composite. The shear bond test was used to assess the bond strength of non-irradiated blocks (negative control), acid etched blocks (positive control), and laser irradiated blocks. The resistance to acid dissolution was evaluated using controlled surface dissolution experiments on irradiated samples, irradiated samples exposed to topical fluoride, and non-irradiated control samples with and without fluoride. The laser surface treatments significantly increased the shear-bond strength of enamel to composite, to a level exceeding 20 MPa which was significantly more than the non-irradiated control samples and

  9. Hydrogen adsorption on boron doped graphene: an {\\it ab initio} study

    OpenAIRE

    Miwa, R. H.; Martins, T B; Fazzio, A.

    2007-01-01

    The electronic and structural properties of (i) boron doped graphene sheets, and (ii) the chemisorption processes of hydrogen adatoms on the boron doped graphene sheets have been examined by {\\it ab initio} total energy calculations.

  10. Ab initio calculations for dissociative hydrogen adsorption on lithium oxide surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Sutjianto, A. [Argonne National Lab., IL (United States). Chemical Technology Div.]|[Michigan Technological Univ., Houghton, MI (United States). Physics Dept.; Tam, S.W.; Curtiss, L.A.; Johnson, C.E. [Argonne National Lab., IL (United States). Chemical Technology Div.; Pandey, R. [Michigan Technological Univ., Houghton, MI (United States). Physics Dept.

    1994-12-01

    Lithium ceramics are one class of materials being considered as tritium breeders for fusion technology,and hydrogen is known to enhance the release of tritium from lithium ceramic materials. Dissociative hydrogen chemisorption on the Li{sub 2}O surfaces of the (100), (110), and (111) planes has been investigated with ab initio Hartree-Fock calculations. Calculations for unrelaxed crystal Li{sub 2}O structures indicated that except for the (100) surface, the (110) and (111) surfaces are stable. Results on the heterolytic sites of n-layer (110) (where n {ge} 2) slabs and three-layer (111) slabs suggest that dissociative hydrogen chemisorption is endothermic. For a one-layer (110) slab at 100% surface coverage, the dissociative hydrogen chemisorption is exothermic, forming OH{sup {minus}} and Li{sup +}H{sup {minus}}Li{sup +}. The results also indicate that the low coordination environment in surface step structures, such as kinks and ledges, may plan an important role in the hydrogen chemisorption process. On the homolytic sites of the (110) and (111) surfaces, there is no hydrogen chemisorption.

  11. Adsorption of hydrogen atoms on Pd (211),(311) and (511) stepped defective surfaces

    Institute of Scientific and Technical Information of China (English)

    HOU Lu-bing; DENG Hui-qiu; HU Wang-yu

    2006-01-01

    Using embedded-atom-method potential for Pd and MORSE potential for the interaction between H and Pd atoms,the adsorption properties of H atoms on Pd (211),(311) and (511) stepped defective surfaces were calculated systematically. For Pd (311) surface,it is found that the four-fold hollow sites H4 are the preferable sites for H atoms being adsorbed on these Pd defective surfaces. The sites H4 are the most stable adsorbed sites and the three-fold hollow sites Hf and Hh are metastable ones. The calculated results are in reasonable agreement with the HREELS experiment results. For the (211) and (511) stepped defective surfaces of Pd,our calculation shows that the most stable adsorption sites are H5 and H2 respectively,both of them are four fold hollow sites.

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

    DEFF Research Database (Denmark)

    Nielsen, Ulrik; Halstead, David; Holloway, Stephen

    1990-01-01

    A quantum wave packet calculation for the activated dissociative adsorption of H2 is presented. Restricting the motion of the molecule to lie within a plane normal to the surface we have treated all four molecular degrees of freedom exactly. We compare results obtained using two-, three-, and fou...... the nonreacting (scattered) fraction to provide information on the reactive potential energy surface. The Journal of Chemical Physics is copyrighted by The American Institute of Physics....

  13. Fluorination utilizing thermodynamically unstable fluorides and fluoride salts thereof

    Energy Technology Data Exchange (ETDEWEB)

    Bartlett, Neil (Orinda, CA); Whalen, J. Marc (Corning, NY); Chacon, Lisa (Corning, NY)

    2000-12-12

    A method for fluorinating a carbon compound or cationic carbon compound utilizes a fluorination agent selected from thermodynamically unstable nickel fluorides and salts thereof in liquid anhydrous hydrogen fluoride. The desired carbon compound or cationic organic compound to undergo fluorination is selected and reacted with the fluorination agent by contacting the selected organic or cationic organic compound and the chosen fluorination agent in a reaction vessel for a desired reaction time period at room temperature or less.

  14. Theoretical study of hydrogen adsorption on Ca-decorated C{sub 48}B{sub 12} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Pengtang; Chen, Hongshan, E-mail: chenhs@nwnu.edu.cn [Key Laboratory of Atomic and Molecular Physics & Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070 (China)

    2015-09-15

    The hydrogen adsorption on Ca-decorated C{sub 48}B{sub 12} clusters is studied using density functional theory. The favorable binding site for Ca atom is the hexagonal C{sub 4}B{sub 2} rings. The strong interaction between Ca atoms and C{sub 48}B{sub 12} cluster hinders the aggregation of Ca atoms on the cluster surface. C{sub 48}B{sub 12} is an electron deficient system with a large electron affinity of 2.952 eV. The decorated Ca atoms transfer their electrons to the cluster easily. The net charges on the Ca atoms are in the range of 1.101 to 1.563 e. When H{sub 2} molecules approach the Ca atoms, they are moderately polarized and adsorbed around the Ca atoms in molecular form. The adsorption strength can reach up to 0.133 eV/H{sub 2}. Each Ca atom in the Ca-decorated C{sub 48}B{sub 12} complexes can adsorb three H{sub 2} molecules. The fully decorated C{sub 48}B{sub 12}Ca{sub 6} can hold up to 18 H{sub 2} molecules.

  15. Dentifrice Fluoride

    Science.gov (United States)

    Rakita, Philip E.

    2004-05-01

    The effectiveness of the fluoride ion in lowering the incidence of dental caries is a major factor in the field of dental health. Observations and research studies in the first half of the 20th century have lead to the widespread adoption of fluoridated water and the use of inorganic fluoride compounds in oral care products, such as toothpaste and dental rinses. This article provides a brief review of the types of compounds used and the chemistry involved.

  16. 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.

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

    Directory of Open Access Journals (Sweden)

    V.Viditha, M.Venkateswer Rao, K.Srilatha11, V.Himabindu, Anjaneyulu Yerramilli

    2013-01-01

    Full Text Available 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2009-06-15

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

  19. Adsorption of hydrogen on neutral and charged fullerene: experiment and theory.

    Science.gov (United States)

    Kaiser, A; Leidlmair, C; Bartl, P; Zöttl, S; Denifl, S; Mauracher, A; Probst, M; Scheier, P; Echt, O

    2013-02-21

    Helium droplets are doped with fullerenes (either C60 or C70) and hydrogen (H2 or D2) and investigated by high-resolution mass spectrometry. In addition to pure helium and hydrogen cluster ions, hydrogen-fullerene complexes are observed upon electron ionization. The composition of the main ion series is (H2)(n)HC(m)(+) where m = 60 or 70. Another series of even-numbered ions, (H2)(n)C(m)(+), is slightly weaker in stark contrast to pure hydrogen cluster ions for which the even-numbered series (H2)(n)(+) is barely detectable. The ion series (H2)(n)HC(m)(+) and (H2)(n)C(m)(+) exhibit abrupt drops in ion abundance at n = 32 for C60 and 37 for C70, indicating formation of an energetically favorable commensurate phase, with each face of the fullerene ion being covered by one adsorbate molecule. However, the first solvation layer is not complete until a total of 49 H2 are adsorbed on C60(+); the corresponding value for C70(+) is 51. Surprisingly, these values do not exhibit a hydrogen-deuterium isotope effect even though the isotope effect for H2/D2 adsorbates on graphite exceeds 6%. We also observe doubly charged fullerene-deuterium clusters; they, too, exhibit abrupt drops in ion abundance at n = 32 and 37 for C60 and C70, respectively. The findings imply that the charge is localized on the fullerene, stabilizing the system against charge separation. Density functional calculations for C60-hydrogen complexes with up to five hydrogen atoms provide insight into the experimental findings and the structure of the ions. The binding energy of physisorbed H2 is 57 meV for H2C60(+) and (H2)2C60(+), and slightly above 70 meV for H2HC60(+) and (H2)2HC60(+). The lone hydrogen in the odd-numbered complexes is covalently bound atop a carbon atom but a large barrier of 1.69 eV impedes chemisorption of the H2 molecules. Calculations for neutral and doubly charged complexes are presented as well.

  20. 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.

  1. Nitrogen Adsorption and Hydrogenation on a MoFe6S9 Complex

    DEFF Research Database (Denmark)

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

    1999-01-01

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

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

    Science.gov (United States)

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

    2015-09-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-06-01

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

  4. Stabilization of CH2 on Ru(0001) by hydrogen co-adsorption

    Science.gov (United States)

    Levchenko, Sergey V.; Zhao, Xunhua; Scheffler, Matthias; Fritz-Haber-Institut der MPG, Berlin Team

    2015-03-01

    Based on indirect experimental evidence, CH2 was proposed as a buidling block for hydrocarbon chain growth on the Ru(0001) surface during the Fischer-Tropsch process. However, previous calculations agreed that CH2 is not stable on Ru(0001) at the reaction conditions, and should quickly convert into CH. Employing density-functional theory, we show that this disagreement can be reconciled if coadsorbed hydrogen is present on the surface. The atomic structure of various CHx+Hy phases is obtained with genetic algorithm. CHx dissociation barriers are calculated using the string method. We further demonstrate, by calculating the surface phase diagram for one-carbon species on Ru(0001) as a function of H2 chemical potential, that the stabilization of CH2 by co-adsorbed hydrogen requires non-equilibrium conditions. The calculated barrier for the CH2 dissociation in the presence of hydrogen is significantly increased, and is close to the one recently measured by vibrational sum-frequency generation spectroscopy. Our results also explain why CH2 was not observed when C or CH are hydrogenated on Ru(0001), although it is observed after methane decomposition.

  5. Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: a theoretical study

    Science.gov (United States)

    Chen, Ying; Wang, Hongmei; Wang, Hongxia; Zhao, Jing-xiang; Cai, Qing-hai; Wang, Xiao-Guang; Ding, Yi-hong

    2013-05-01

    We have performed first-principles calculations to study the chemical functionalization of the BN graphene with divacancy (DV) defect by 12 different transition metal (TM) atoms, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pt, and Au. The results indicate that the DV defect can assist the adsorption of TM atoms on BN graphene. Moreover, some impurity bands are induced within the band gap of DV-BN graphene, leading to the modification of its electronic properties in various ways. Interestingly, Ti- and Co-adsorbed DV-BN graphenes are found to possess ferromagnetic characteristic, while antiferromagnetic state is preferred for V-, Mn-, and Fe-functionalized DV-BN graphenes, and the paramagnetic state is the ground state for Sc-, Cr-, Ni-, Cu, Zn-, Pt-, and Au-decorated DV-BN graphenes. Finally, aiming at evaluating the potential of these functionalized BN graphenes in hydrogen storage, we study their interaction with H2 molecules. It is found that the dispersed Sc, V, and Cr on DV-BN graphene are able to adsorb up to three H2 molecules as strongly as 0.25-0.58 eV/H2, suggesting that the three nanomaterials may be suitable candidates for hydrogen storage.

  6. Divacancy-assisted transition metal adsorption on the BN graphene and its interaction with hydrogen molecules: a theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Ying; Wang, Hongmei; Wang, Hongxia [Key Laboratory for Photoelectric Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025 (China); Zhao, Jing-xiang, E-mail: xjz_hmily@yahoo.com.cn [Key Laboratory for Photoelectric Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025 (China); Cai, Qing-hai; Wang, Xiao-Guang [Key Laboratory for Photoelectric Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025 (China); Ding, Yi-hong, E-mail: yhdd@jlu.edu.cn [State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023 (China)

    2013-05-15

    We have performed first-principles calculations to study the chemical functionalization of the BN graphene with divacancy (DV) defect by 12 different transition metal (TM) atoms, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pt, and Au. The results indicate that the DV defect can assist the adsorption of TM atoms on BN graphene. Moreover, some impurity bands are induced within the band gap of DV-BN graphene, leading to the modification of its electronic properties in various ways. Interestingly, Ti- and Co-adsorbed DV-BN graphenes are found to possess ferromagnetic characteristic, while antiferromagnetic state is preferred for V-, Mn-, and Fe-functionalized DV-BN graphenes, and the paramagnetic state is the ground state for Sc-, Cr-, Ni-, Cu, Zn-, Pt-, and Au-decorated DV-BN graphenes. Finally, aiming at evaluating the potential of these functionalized BN graphenes in hydrogen storage, we study their interaction with H{sub 2} molecules. It is found that the dispersed Sc, V, and Cr on DV-BN graphene are able to adsorb up to three H{sub 2} molecules as strongly as 0.25–0.58 eV/H{sub 2}, suggesting that the three nanomaterials may be suitable candidates for hydrogen storage.

  7. Adsorption and photocatalytic degradation of methylene blue over hydrogen-titanate nanofibres produced by a peroxide method.

    Science.gov (United States)

    El Saliby, Ibrahim; Erdei, Laszlo; Kim, Jong-Ho; Shon, Ho Kyong

    2013-08-01

    In this study, Degussa P25 TiO2 was partially dissolved in a mixture of hydrogen peroxide and sodium hydroxide at high pH. The fabrication of nanofibres proceeded by the hydrothermal treatment of the solution at 80 °C. This was followed by acid wash in HCl at pH 2 for 60 min, which resulted in the formation of hydrogen-titanate nanofibres. The nanofibres were annealed at 550 °C for 6 h to produce crystalline anatase nanofibres. The nanofibres were characterised for physico-chemical modifications and tested for the adsorption and photocatalytic degradation of methylene blue as a model water pollutant. An average specific surface area of 31.54 m(2)/g, average pore volume of 0.10 cm(3)/g and average pore size of 50 Å were recorded. The nanofibres were effective adsorbents of the model pollutant and adsorbents and good photocatalysts under simulated solar light illumination. No reduction in photocatalytic activity was observed over three complete treatment cycles, and the effective separation of nanofibres was achieved by gravity settling resulting in low residual solution turbidity.

  8. Adsorption and hydrogenation of CO on Pd( 1 1 1 ) and Rh( 1 1 1 ) modified by subsurface vanadium

    Science.gov (United States)

    Klötzer, Bernhard; Unterberger, Werner; Hayek, Konrad

    2003-06-01

    On Pd(1 1 1) and Rh(1 1 1) a subsurface alloy of V atoms located mainly in the second metal layer is formed by vapor deposition of V at elevated temperatures. The topmost layer consists exclusively of Pd or Rh atoms in √3×√3 R30° geometry. Neither reversible adsorption of CO under UHV conditions nor hydrogenation of CO at atmospheric pressure lead to surface segregation of V compounds. Numerical simulation and threshold temperature programmed desorption analysis of CO TPD series obtained from the clean and V modified samples showed that the presence of subsurface V significantly reduces the desorption energy of molecular CO over a wide coverage range and changes the coverage-dependence of the desorption energy. The presence of subsurface V atoms promotes CO hydrogenation on both Pd(1 1 1) and Rh(1 1 1). The enhanced catalytic activity is interpreted in view of the reduced CO desorption energies and of surface roughening induced by subsurface alloy growth.

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

    Science.gov (United States)

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

    2010-11-01

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

  10. Proposed replacement and operation of the anhydrous hydrogen fluoride supply and fluidized-bed reactor system at Building 9212. Draft environmental assessment

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-03-01

    The US Department of Energy (DOE) proposes to replace the existing anhydrous hydrogen fluoride (AHF) supply and fluidized-bed reactor systems for the Weapons Grade Highly Enriched Uranium Chemical Recovery and Recycle Facility, Building 9212, which is Iocated within the Y-12 Plant on DOE`s Oak Ridge Reservation in Oak Ridge, Tennessee. The current AHF supply and fluidized-bed reactor systems were designed and constructed more than 40 years ago. Because of their deteriorating condition, the corrosive nature of the materials processed, and the antiquated design philosophy upon which they are based, their long-term reliability cannot be assured. The current AHF supply system cannot mitigate an accidental release of AHF and vents fugitive AHF directly to the atmosphere during operations. the proposed action would reduce the risk of exposing the Y-12 Plant work force, the public, and the environment to an accidental release of AHF and would ensure the continuing ability of the Y-12 Plant to manufacture highly enriched uranium metal and process uranium from retired weapons for storage.

  11. Proposed replacement and operation of the anhydrous hydrogen fluoride supply and fluidized-bed chemical processing systems at Building 9212, Y-12 Plant, Oak Ridge, Tennessee

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1995-09-01

    The US Department of Energy (DOE) proposes to replace the existing anhydrous hydrogen fluoride (AHF) supply and fluidized-bed reactor systems for the Weapons Grade Highly Enriched Uranium Chemical Recovery and Recycle Facility, Building 9212, which is located within the Y-12 Plant on DOE`s Oak Ridge Reservation in Oak Ridge, Tennessee. The proposed replacement system would be based upon modern design criteria and safety analyses. The replacement AHF supply and distribution system equipment would be located on the existing Dock 8/8A at Building 9212. Utilities would be extended to the dock to service the process equipment. The following process equipment modules would be prefabricated for installation at the modified dock: an AHF cylinder enclosure, an AHF supply manifold and vaporizer module, an AHF sump tank and transfer skid, and an AHF supply off-gas scrubber assembly module. The fluidized-bed reactor system would be constructed in an area adjacent to the existing system in Building 9212. The replacement equipment would consist of a new reduction fluidized-bed reactor, a hydrofluorination fluidized-bed reactor, and associated air emission control equipment. The no-action alternative, which is the continued operation of the existing AHF supply and fluidized-bed reactor systems, was also evaluated.

  12. 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.

  13. Tamarind (Tamarindus indica) fruit shell carbon: A calcium-rich promising adsorbent for fluoride removal from groundwater

    Energy Technology Data Exchange (ETDEWEB)

    Sivasankar, V., E-mail: vsivasankar@tce.edu [Department of Chemistry, Thiagarajar College of Engineering (Autonomous), Madurai 625015, Tamil Nadu (India); Rajkumar, S. [Department of Chemistry, Thiagarajar College of Engineering (Autonomous), Madurai 625015, Tamil Nadu (India); Murugesh, S. [Department of Chemistry, SACS M.A.V.M.M. Engineering College, Madurai 625301, Tamil Nadu (India); Darchen, A. [UMR CNRS No. 6226 Sciences Chimiques de Rennes, ENSCR, Avenue du General Leclerc, CS 50837, 35708 Rennes, Cedex 7 (France)

    2012-07-30

    Highlights: Black-Right-Pointing-Pointer The carbonization of Tamarind fruit shell improved its defluoridation efficiency. Black-Right-Pointing-Pointer Calcium carbonate particles were involved in the defluoridation process. Black-Right-Pointing-Pointer Adsorbent dose, pH, and fluoride concentration showed significant effects. Black-Right-Pointing-Pointer Maximum adsorption of fluoride was achieved at pH 7-8. Black-Right-Pointing-Pointer Prepared carbons were efficient in treating three natural waters. - Abstract: Tamarindus indica fruit shells (TIFSs) are naturally calcium rich compounds. They were impregnated with ammonium carbonate and then carbonized, leading to ammonium carbonate activated ACA-TIFS carbon. The resulting materials and carbon arising from virgin fruit shells V-TIFS were characterized and assayed as adsorbent for the removal of fluoride anions from groundwater. The fluoride scavenging ability of TIFS carbons was due to naturally dispersed calcium compounds. X-ray diffraction (XRD) showed that TIFS carbon contained a mixture of calcium oxalate and calcium carbonate. Batch studies on the fluoride removal efficiency of TIFS carbons with respect to contact time, pH, initial fluoride concentration, and co-ion interference were conducted. Applicability of various kinetic models (viz., pseudo-first-order, pseudo-second-order, intra-particle diffusion and Elovich) and sorption isotherms were tested for batch techniques. The fluoride removal capacity of TIFS carbons was found to be 91% and 83% at a pH of 7.05 for V-TIFS and ACA-TIFS carbons, respectively. The practical applicability of TIFS carbons using groundwater samples was approved. The fluoride removal was greater in groundwater without hydrogen carbonate ions than those containing these ions. The characterizations of fluoride unloaded and loaded TIFS carbons were done by SEM and XRD studies.

  14. 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.

  15. Thermodynamics of hydrogen adsorption in slit-like carbon nanopores at 77 K. Classical versus path-integral Monte Carlo simulations.

    Science.gov (United States)

    Kowalczyk, Piotr; Gauden, Piotr A; Terzyk, Artur P; Bhatia, Suresh K

    2007-03-27

    Hydrogen in slit-like carbon nanopores at 77 K represents a quantum fluid in strong confinement. We have used path-integral grand canonical Monte Carlo and classical grand canonical Monte Carlo simulations for the investigation of the "quantumness" of hydrogen at 77 K adsorbed in slit-like carbon nanopores up to 1 MPa. We find that classical simulations overpredict the hydrogen uptake in carbon nanopores due to neglect of the quantum delocalization. Such disagreement of both simulation methods depends on the slit-like carbon pore size. However, the differences between the final uptakes of hydrogen computed from both classical and quantum simulations are not large due to a similar effective size of quantum/classical hydrogen molecules in carbon nanospaces. For both types of molecular simulations, the volumetric density of stored energy in optimal carbon nanopores exceeds 6.4 MJ dm(-3) (i.e., 45 kg m(-3); Department of Energy target for 2010). In contrast to the hydrogen adsorption isotherms, we found a large reduction of isosteric enthalpy of adsorption computed from the quantum Feynman's path-integral simulations in comparison to the classical values at 77 K and pressures up to 1 MPa. Depression of the quantum isosteric enthalpy of adsorption depends on the slit-like carbon pore size. For the narrow pores (pore width H in [0.59-0.7] nm), the reduction of the quantum isosteric enthalpy of adsorption at zero coverage is around 50% in comparison to the classical one. We observed new phenomena called, by us, the quantum confinement-inducing polymer shrinking. In carbon nanospaces, the quantum cyclic polymers shrink, in comparison to its bulk-phase counterpart, due to a strong confinement effect. At considered storage conditions, this complex phenomenon depends on the size of the slit-like carbon nanopore and the density of hydrogen volumetric energy. For the smallest nanopores and a low density of hydrogen volumetric energy, the reduction of the polymer effective size

  16. LEED-AES-Thin Layer Electrochemical Studies of Hydrogen Adsorption on Platinum Single Crystals.

    Science.gov (United States)

    1982-08-01

    Fig. 3. Cyclic linear sweep voltametry curve for Pt(3ll) in 0.1 N WF. Sveep rate: 50 uV/s. Solid line: secoad cycle 0.05 to 0.5 V; dotted line: fourth...2 .4 .s .a 1 1.2 1.4 1.5 PORETIAL (V) vs. RE(1AUM) FIg. 6. Cyclic voltametry curve for Pt(100) in 0.1 M HF. Sveep rate - 50 mv/sec. -First cycle 0.05...Without such cycling, the hydrogen region of the voltametry curves usually does not yield well defined peaks in either polycrystalline or single crystal

  17. FLUORIDE SORPTION USING MORRINGA INDICA-BASED ACTIVATED CARBON

    Directory of Open Access Journals (Sweden)

    G. Karthikeyan, S. Siva Ilango

    2007-01-01

    Full Text Available Batch adsorption experiments using activated carbon prepared from Morringa Indica bark were conducted to remove fluoride from aqueous solution. A minimum contact time of 25 min was required for optimum fluoride removal. The influence of adsorbent, dose, pH, co-ions (cations and anions on fluoride removal by the activated carbon has been experimentally verified. The adsorption of fluoride was studied at 30 C, 40 C and 50 C. The kinetics of adsorption and adsorption isotherms at different temperatures were studied. The fluoride adsorption obeyed both Langmuir and Freundlich isotherms and followed a pseudo first order kinetic model. The thermodynamic studies revealed that the fluoride adsorption by Morringa Indica is an endothermic process indicating an increase in sorption rate at higher temperatures. The negative values of G indicate the spontaneity of adsorption. SEM and XRD studies confirmed the surface morphological characteristics of the adsorbent and the deposition of fluoride on the surface of the material.

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

    Directory of Open Access Journals (Sweden)

    Yoshiyuki Kawazoe

    2009-04-01

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

  19. 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.

  20. Environmental fluoride

    Energy Technology Data Exchange (ETDEWEB)

    Marier, J.R.; Rose, D.

    1971-01-01

    Modern-day man is probably exposed to more environmental fluoride than was heretofore suspected, and consideration must be given to the total ingestion from various sources as well as the types of fluoride present in air, foods, beverages, and other commodities. An effort should also be made to study the symptomology of chronic fluorine intoxication, especially the early non-skeletal manifestations of arthritic-like symptoms that may be complicated by metabolic and/or nutritional inadequacies. Finally, it must be emphasized again that dental fluorosis (i.e. mottling) will only be seen in subjects who have been exposed to fluoride during the time when the enamel of the permanent teeth is being formed, and its absence cannot be assumed to indicate freedom from other fluoride-induced effects including effects of organofluorides and their metabolites. 168 references.

  1. 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)

  2. Corresponding-states behavior of a dipolar model fluid with variable dispersion interactions and its relevance to the anomalies of hydrogen fluoride

    Science.gov (United States)

    Weiss, Volker C.; Leroy, Frédéric

    2016-06-01

    More than two decades ago, the elusiveness of a liquid-vapor equilibrium and a corresponding critical point in simulations of the supposedly simple model of dipolar hard spheres came as a surprise to many liquid matter theorists. van Leeuwen and Smit [Phys. Rev. Lett. 71, 3991 (1993)] showed that a minimum of attractive dispersion interactions among the dipolar particles may be needed to observe regular fluid behavior. Here, we adopt their approach and use an only slightly modified model, in which the original point dipole is replaced by a dipole moment produced by charges that are separated in space, to study the influence of dispersion interactions of variable strength on the coexistence and interfacial properties of a polar fluid. The thermophysical properties are discussed in terms of Guggenheim's corresponding-states approach. In this way, the coexistence curve, the critical compressibility factor, the surface tension, Guggenheim's ratio, and modifications of Guldberg's and Trouton's rules (related to the vapor pressure and the enthalpy of vaporization) are analyzed. As the importance of dispersion is decreased, a crossover from simple-fluid behavior to that characteristic of strongly dipolar systems takes place; for some properties, this transition is monotonic, but for others it occurs non-monotonically. For strongly dipolar systems, the reduced surface tension is very low, whereas Guggenheim's ratio and Guldberg's ratio are found to be high. The critical compressibility factor is smaller, and the coexistence curve is wider and more skewed than for simple fluids. For very weak dispersion, liquid-vapor equilibrium is still observable, but the interfacial tension is extremely low and may, eventually, vanish marking the end of the existence of a liquid phase. We discuss the implications of our findings for real fluids, in particular, for hydrogen fluoride.

  3. Corresponding-states behavior of a dipolar model fluid with variable dispersion interactions and its relevance to the anomalies of hydrogen fluoride.

    Science.gov (United States)

    Weiss, Volker C; Leroy, Frédéric

    2016-06-14

    More than two decades ago, the elusiveness of a liquid-vapor equilibrium and a corresponding critical point in simulations of the supposedly simple model of dipolar hard spheres came as a surprise to many liquid matter theorists. van Leeuwen and Smit [Phys. Rev. Lett. 71, 3991 (1993)] showed that a minimum of attractive dispersion interactions among the dipolar particles may be needed to observe regular fluid behavior. Here, we adopt their approach and use an only slightly modified model, in which the original point dipole is replaced by a dipole moment produced by charges that are separated in space, to study the influence of dispersion interactions of variable strength on the coexistence and interfacial properties of a polar fluid. The thermophysical properties are discussed in terms of Guggenheim's corresponding-states approach. In this way, the coexistence curve, the critical compressibility factor, the surface tension, Guggenheim's ratio, and modifications of Guldberg's and Trouton's rules (related to the vapor pressure and the enthalpy of vaporization) are analyzed. As the importance of dispersion is decreased, a crossover from simple-fluid behavior to that characteristic of strongly dipolar systems takes place; for some properties, this transition is monotonic, but for others it occurs non-monotonically. For strongly dipolar systems, the reduced surface tension is very low, whereas Guggenheim's ratio and Guldberg's ratio are found to be high. The critical compressibility factor is smaller, and the coexistence curve is wider and more skewed than for simple fluids. For very weak dispersion, liquid-vapor equilibrium is still observable, but the interfacial tension is extremely low and may, eventually, vanish marking the end of the existence of a liquid phase. We discuss the implications of our findings for real fluids, in particular, for hydrogen fluoride.

  4. Other Fluoride Products

    Science.gov (United States)

    ... What's this? Submit What's this? Submit Button Other Fluoride Products Recommend on Facebook Tweet Share Compartir On ... August 17, 2001;50(RR-14):1–42. Fluoride Products Fluoride Toothpaste Form Concentrations of fluoride in ...

  5. Bottled Water and Fluoride

    Science.gov (United States)

    ... bottled water and fluoride. Does bottled water contain fluoride? Bottled water products may contain fluoride, depending on ... How can I find out the level of fluoride in bottled water? The FDA does not require ...

  6. Other Fluoride Products

    Science.gov (United States)

    ... Water Fluoridation Journal Articles for Community Water Fluoridation Other Fluoride Products Recommend on Facebook Tweet Share Compartir ... Use the information listed below to compare the other fluoride products that may lower the risk for ...

  7. Fluoride removal using lanthanum incorporated chitosan beads.

    Science.gov (United States)

    Bansiwal, Amit; Thakre, Dilip; Labhshetwar, Nitin; Meshram, Siddharth; Rayalu, Sadhana

    2009-11-01

    Highly selective material based on naturally occurring biomaterial namely chitosan has been designed for the defluoridation of water. Lanthanum incorporated chitosan beads (LCB) were prepared using precipitation method. The synthesis was optimized by varying different synthesis parameters namely lanthanum loading, complexation and precipitation time, strength of ammonia solution used for precipitation, drying time, etc. Lanthanum incorporated chitosan beads were characterized using SEM, FTIR, XRD and EDX. Surface area of LCB was observed to be 2.76 m(2)g(-1). The equilibrium adsorption data fitted well to Langmuir adsorption isotherm and showing maximum fluoride adsorption capacity of 4.7 mg g(-1) with negligible lanthanum release. Kinetic study reveals that adsorption of fluoride is fast and follows pseudo-first-order kinetics. The effect of pH was also studied and the best efficiency was observed at pH 5. Presence of sulphate, nitrate and chloride marginally affected the removal efficiency, however drastic reduction in fluoride uptake was observed in the presence of carbonate and bicarbonate. Negative value of change in free energy (DeltaG degrees) and positive value of change in entropy (DeltaS degrees) suggest the adsorption of fluoride by LCB is feasible and spontaneous process. Positive value of change in enthalpy (DeltaH degrees) suggests the process of fluoride adsorption is endothermic in nature. Regeneration study reveals that 1M ammonium chloride solution appears to be the promising regeneration media showing 81.22% regeneration. The adsorption capacity of LCB was similar in fluoride-contaminated ground water collected from Dhar district of Madhya Pradesh, India, as compared to simulated water.

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

    Science.gov (United States)

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

    2017-05-01

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

  9. In situ control of phenol adsorption on conductive Pd-fluorine-doped tin dioxide-supported and Pd-alumina-supported catalysts in electrocatalytic hydrogenation.

    Science.gov (United States)

    Tountian, Dihourahouni; Brisach-Wittmeyer, Anne; Nkeng, Paul; Poillerat, Gérard; Ménard, Hugues

    2009-09-15

    In the context of the electrocatalytic hydrogenation (ECH) process of unsaturated organic molecules, we have shown using infrared spectroscopy and water contact angle measurements that catalysts powders made of palladium on conductive tin dioxide (10% Pd/SnO2:F) and on alumina (10% Pd/Al2O3) are functionalized with organic chains when they were dipped in supporting electrolyte aqueous solutions containing different carboxylic acids. The carboxylic acids are bound to the supports (SnO2:F and Al2O3) through either the carboxyl or carboxylate groups. The measurement of contact angles confirmed that the support surface is functionalized by the carboxylic acids but also indicated the hydrophobic or hydrophilic character of the resultant surface. With these functionalized catalysts, the effectiveness of electrocatalytic hydrogenation of phenol could be modulated by controlling the adsorption of phenol. The adsorption depends mainly on the functionalization agent (carboxylic acid) and to a lesser extent on the identity of the support material (SnO2:F or Al2O3). Because adsorption is the step that induces the selectivity of the ECH process, controlling this phenomenon by functionalizing the catalyst support in situ is promising for obtaining molecules of choice.

  10. Performance of novel hydroxyapatite nanowires in treatment of fluoride contaminated water

    Energy Technology Data Exchange (ETDEWEB)

    He, Junyong; Zhang, Kaisheng [Nano-Materials and Environmental Detection Laboratory, Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031 (China); Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026 (China); Wu, Shibiao [Nano-Materials and Environmental Detection Laboratory, Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031 (China); Cai, Xingguo; Chen, Kai; Li, Yulian [Nano-Materials and Environmental Detection Laboratory, Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031 (China); Department of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026 (China); Sun, Bai; Jia, Yong; Meng, Fanli; Jin, Zhen [Nano-Materials and Environmental Detection Laboratory, Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031 (China); Kong, Lingtao, E-mail: ltkong@iim.ac.cn [Nano-Materials and Environmental Detection Laboratory, Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031 (China); Liu, Jinhuai [Nano-Materials and Environmental Detection Laboratory, Institute of Intelligent Machines, Chinese Academy of Sciences, Hefei 230031 (China)

    2016-02-13

    Highlights: • Novel ultralong hydroxyapatite (HAP) nanowires were developed for effective defluoridation. • High fluoride adsorption capacity, 40.65 mg/g at neutral pH. • The HAP nanowire membrane efficiently removed fluoride by dynamic adsorption. • The membrane could remove more than 98% fluoride, and filtered water amount reached 350 L/m{sup 2}. - Abstract: Novel ultralong hydroxyapatite (HAP) nanowires were successfully prepared for fluoride removal for the first time. The fluoride adsorption on the HAP nanowires was studied on a batch mode. The results revealed that the adsorption data could be well described by the Freundlich model, and the adsorption kinetic followed the pseudo-second-order model. The maximum of adsorption capacity was 40.65 mg/g at pH 7.0 when the fluoride concentration is 200 mg/L. The thermodynamic parameters suggested that the adsorption of fluoride was a spontaneous endothermic process. The FT-IR, XPS and Zeta potential analysis revealed that both anion exchange and electrostatic interactions were involved in the adsorption of fluoride. Furthermore, the HAP nanowires were made into HAP membrane through a simple process of suction filtration. Membrane filtration experiments revealed that the fluoride removal capabilities depended on the membrane thickness, flow rate and initial concentration of fluoride. The as-prepared membrane could remove fluoride efficiently through continues filtration. The filtered water amount could reach 350, 192, and 64 L/m{sup 2} when the fluoride concentrations were 4, 5 and 8 ppm, respectively, using the HAP membrane with only 150 μm thickness. The as-synthesized ultralong HAP nanowires were thus demonstrated to be very effective and biocompatible adsorbents for fluoride removal from contaminated water.

  11. Fluoride release from newly marketed fluoride varnishes.

    Science.gov (United States)

    Jablonowski, Beth L; Bartoloni, Joseph A; Hensley, Donna M; Vandewalle, Kraig S

    2012-03-01

    New fluoride varnishes have been marketed that reportedly release more fluoride (Enamel Pro) or release fluoride more slowly (Vanish XT). The purpose of this study was to compare the amount and rate of fluoride release of new fluoride varnishes with other traditional fluoride varnishes. Extracted molars were cut into block sections. The enamel surfaces of the sections were painted with Enamel Pro, Duraphat, Vanish, or Vanish XT fluoride varnishes. One group was not treated and served as a negative control. The tooth sections were immersed in artificial saliva. The concentration of fluoride in parts per million was measured after the first 30 minutes, daily for the first week, and weekly until the level was below the limit of detection. Fluoride release was plotted over time. Cumulative fluoride release and rate of release (slope) were analyzed using one-way ANOVA/Tukey (α = .05). Enamel Pro had the greatest cumulative fluoride release. There was no significant difference between Duraphat and Vanish. Vanish XT had the lowest cumulative fluoride release. The rate of fluoride release from 1 week to limit of detection was Enamel Pro > Vanish > Duraphat > Vanish XT. The two newly marketed fluoride varnishes (Enamel Pro and Vanish XT) had significantly different fluoride release from the two conventional fluoride varnishes (Duraphat and Vanish).

  12. Minimum Separating Work for Hydrogen Purification by Pressure Swing Adsorption%变压吸附提纯氢装置最小分离功的研究

    Institute of Scientific and Technical Information of China (English)

    窦维敏; 刘桂莲; 冯霄; 邓春

    2012-01-01

    在考虑氢气提纯的氢气网络中,除了氢气的消耗外,提纯氢气时所消耗的功也是主要的能耗.为了将提纯氢气的能耗更好的与氢网络优化结合起来,基于最小分离功分析了变压吸附氢提纯过程中,进料中氢气摩尔分数(yF)和提纯产品中氢气摩尔分数(y1)的变化对氢气提纯能耗的影响.分析结果表明,最小分离功随yF的增大先增大后减小,存在最小分离功的最大值;随y1的增大和解析气中氢气摩尔分数的降低而增大.分析结果为考虑提纯能耗的氢气网络优化提供了理论依据.%The energy consumption in hydrogen purification by pressure swing adsorption, which was applied in refineries, was investigated based on the minimum separation work and combined with hydrogen network optimization. In order to optimize hydrogen network, the hydrogen consumption and energy consumption should be considered simultaneously. The effect of the hydrogen concentrations in feed, in purified product and in tail gas on the energy consumption was analyzed. The results indicate that, as the hydrogen concentration in feed increases, the minimum separation work first increases and then decreases, and there is a maximum value. The minimum separation work increases when the hydrogen concentration in the purified product increases or the concentration in the tail gas decreases. The results provide a theoretical basis for the optimization of hydrogen network.

  13. A zirconium-based nanoparticle: essential factors for sustainable application in treatment of fluoride containing water.

    Science.gov (United States)

    He, Jinsong; Chen, J Paul

    2014-02-15

    Excessive intake of fluoride can cause a severe threat on human beings. In this study, a zirconium-based nano-particles (NPs) was synthesized for effective defluoridation from aqueous solution. The pH effect, adsorption kinetics, adsorption isotherms, and effect of co-existing substances on the fluoride uptake were investigated. The results showed that the sorbent had a high adsorption capacity for fluoride within a wide pH ranging from 3 to 10. The optimal pH for the adsorption was around 4. The study of adsorption kinetics revealed that most uptake of fluoride occurred in the first 1h, and the adsorption equilibrium was established within 4h. Langmuir equation well described the adsorption isotherm data; the maximum adsorption capacities of 97.48 and 78.56 mg/g were found at optimal pH and neutral pH, respectively. The presence of PO4(3-), NO3(-) and natural organic matters did not significantly inhibit the fluoride removal. However, both HCO3(-) and SiO2(3-) retarded the removal. The regeneration revealed that the sorbent possessed a high reusability for defluoridation. The intraparticle surface diffusion model well described the adsorption kinetics. The FTIR and XPS analysis demonstrated that the adsorption of fluoride was mainly associated with the ion-exchange between sulfate and fluoride ions. Copyright © 2013 Elsevier Inc. All rights reserved.

  14. Fluoridation Basics

    Science.gov (United States)

    ... level in water is not enough to prevent tooth decay; however, some groundwater and natural springs can have ... the tooth’s surface, or enamel. Water fluoridation prevents tooth decay by providing frequent and consistent contact with low ...

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

    Science.gov (United States)

    Ahmed, Imteaz; Jhung, Sung Hwa

    2016-08-15

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

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

    OpenAIRE

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

    2009-01-01

    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, wh...

  17. 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.

  18. Investigation of Performances and Mechanism of Fluoride Removal by Fe(Ⅲ)-Loaded Ligand Exchange Cotton Cellulose Adsorbent

    Institute of Scientific and Technical Information of China (English)

    ZHAO Ya-ping; LI Xiu-yan; LIU Lu; CHEN Fu-hua

    2005-01-01

    Novel adsorbent, Fe( Ⅲ )-loaded ligand exchange cotton cellulose adsorbent [Fe(Ⅲ)LECCA], was used to investigate the adsorption performances and mechanism of fluoride removal from aqueous solutions. The adsorbent was found to adsorb fluoride rapidly and effectively. The fluoride removal was influenced by pH. Adsorption mode followed first-order reaction at different temperature, theapparent adsorption maximal integer coordination ratio of fluoride with Fe (Ⅲ)LECCA was 3: 1. The ligand exchange mechanism of adsorption was elucidated through chemical methods and IR spectral analysis.

  19. 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.

  20. Effects of van der Waals Density Functional Corrections on Trends in Furfural Adsorption and Hydrogenation on Close-Packed Transition Metal Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Bin; Cheng, Lei; Curtiss, Larry A.; Greeley, Jeffrey P.

    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. VdWDF 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 erpendicular distance and the orientation of the aromatic ringwith respect to the planar surface. In general, the binding energies increase substantially in magnitude as a result of van derWaals 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 fromPW91 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.

  1. [Enamel fluoride uptake following fluoride application and fluoride precipitation].

    Science.gov (United States)

    Buchalla, Wolfgang; Lennon, Aine M; Trage, Katrin; Becker, Klaus; Attin, Thomas

    2007-01-01

    This study is on fluoride uptake into enamel following fluoride precipitation with calcium hydroxide. Five specimens each from 12 bovine incisors were polished, covered with a salivary pellicle, and distributed into five groups (n=12). A fluoride solution (43,500 ppm F from magnesiumfluorosilicate, copper-(II)-fluorosilicate and sodium-fluoride, pH 2; Tiefenfluorid Touchierlösung, Humanchemie) and Ca(OH)2-solution (Tiefenfluorid Nachtouchierlösung) were applied subsequently in group TN. "Touchierlosung" only was used in group T, sodium-fluoride (43,500 ppm F, pH 2) in group NaF, and aminefluoride (Elmex fluid, 10,000 ppm F, pH 4) in group EF. No fluoride was used in group NK (negative control). Following rinsing and 24 h storage in artificial saliva surface KOH-soluble fluoride content (KOHF), and structurally bound fluoride content (SBF) from three layers (0-33, 33-66 and 66-99 pm) was determined by fluoride electrode procedures. KOHF (median in microg/cm2) of NK was below the lower limit of quantification of the fluoride electrode. The other group values were significantly higher (Mann-Whitney test, p precipitation reaction with Ca(OH)2 following fluoridation did not increase enamel fluoride uptake.

  2. Batch and Column Experiments on Fluoride Removal from Waters Using Modified Zeolite

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    High fluoride groundwater occurs widely in China, presenting a quite serious environmental problem. Zeolite from Xinyang, China was tested as the fluoride-removing adsorbent. Batch and column experiments on fluoride removal using modified zeolites treated with hydrochloric acid,sodium hydroxide, sodium chloride and ferric chloride, respectively show that 0. 1 mol/L HCImodified zeolite can be used as an adsorbent for fluoride, with an adsorption capacity of 173. 16mg/kg.

  3. Oxidation of Fluoroalkanesulfonyl fluoride/hydrogen peroxide/base/acetone System with Benzyl Alcohol Derivatives%氟烷磺酰氟/双氧水/碱/丙酮体系与苄醇衍生物的氧化反应

    Institute of Scientific and Technical Information of China (English)

    严兆华; 胡伟; 田伟生; 许云

    2013-01-01

    Oxidation of fluoroalkanesulfonyl fluoride/hydrogen peroxide/base/acetone system with six benzyl alcohol derivative substrates was reported. Fluoroalkanesulfonyl fluorides(RfSO2F) include 5-H-3-oxa-l ,1,2, 2,4,4,5, 5-octafluoropentanesulfonyl fluoride ( HCF2CF2OCF2CF2SO2F ) , perfluorobutanesulfonyl fluoride (n-C4F9SO2F) and perfluorooctanesulfonyl fluoride( n-C8F17SO2F). The optimized reaction condition was n ( Substrate) : n ( Rf SO2 F):n(H2O2):?( NaOH) = 1 : 4 : 8 : 8, solvent was acetone, reaction temperature was 20 °C and reaction time was 24 h. Yield of product ketones was 23%—92%. A plausible mechanism was proposed. Experimental results showed that in-situ generated fluorinatedalkano persulfonic acid intermediate could efficiently oxidize acetone and resulted dimethyl dioxirane could oxidize benzyl alcohol derivatives yielding corresponding ketones. The oxidizing ability of fluoroalkanesulfonyl fluoride/hydrogen peroxide/base/acetone system for the oxidation of benzyl alcohol derivatives is similar to that of the traditional Oxone/CH3COCH3 system. A novel method for the in-situ generation of dimethyl dioxirane was developed.%研究了氟烷磺酰氟/双氧水/氢氧化钠/丙酮体系与6个苄醇衍生物的氧化反应,其中氟烷磺酰氟包括HCF2CF2OCF2 CF2SO2F,n-C4F9 SO2F和n-C8F17SO2F.最优反应条件为n(苄醇衍生物)∶n(氟烷磺酰氟)∶n(双氧水)∶n(氢氧化钠)=1∶4∶8∶8,溶剂为丙酮,反应温度为20℃,反应时间为24 h.产物酮的收率为23% ~92%.探讨了该氧化反应的机理,原位生成的氟烷基过氧磺酸中间体可将丙酮氧化为二甲基二氧杂环丙烷,进而将反应体系中共存的苄醇衍生物氧化成相应的产物酮.氟烷磺酰氟/双氧水/氢氧化钠/丙酮体系原位生成的二甲基二氧杂环丙烷氧化苄位羟基的能力和传统的Oxone/CH3COCH3体系相当.本研究提供了一种新颖的原位制备二甲基二氧杂环丙烷的方法.

  4. Fluorescent Sensing of Fluoride in Cellular System

    Science.gov (United States)

    Jiao, Yang; Zhu, Baocun; Chen, Jihua; Duan, Xiaohong

    2015-01-01

    Fluoride ions have the important roles in a lot of physiological activities related with biological and medical system, such as water fluoridation, caries treatment, and bone disease treatment. Great efforts have been made to develop new methods and strategies for F- detection in the past decades. Traditional methods for the detection of F- including ion chromatography, ion-selective electrodes, and spectroscopic techniques have the limitations in the biomedicine research. The fluorescent probes for F- are very promising that overcome some drawbacks of traditional fluoride detection methods. These probes exhibit high selectivity, high sensitivity as well as quick response to the detection of fluoride anions. The review commences with a brief description of photophysical mechanisms for fluorescent probes for fluoride, including photo induced electron transfer (PET), intramolecular charge transfer (ICT), fluorescence resonance energy transfer (FRET), and excited-state intramolecular proton transfer (ESIPT). Followed by a discussion about common dyes for fluorescent fluoride probes, such as anthracene, naphalimide, pyrene, BODIPY, fluorescein, rhodamine, resorufin, coumarin, cyanine, and near-infrared (NIR) dyes. We divide the fluorescent probes for fluoride in cellular application systems into nine groups, for example, type of hydrogen bonds, type of cleavage of Si-O bonds, type of Si-O bond cleavage and cylization reactions, etc. We also review the recent reported carriers in the delivery of fluorescent fluoride probes. Seventy-four typical fluorescent fluoride probes are listed and compared in detail, including quantum yield, reaction medium, excitation and emission wavelengths, linear detection range, selectivity for F-, mechanism, and analytical applications. Finally, we discuss the future challenges of the application of fluorescent fluoride probes in cellular system and in vivo. We wish that more and more excellent fluorescent fluoride probes will be developed

  5. Discussion pressure swing adsorption technology of Butane dehydrogenation tail gas extracting hydrogen%从丁烷脱氢尾气提取氢气的变压吸附方法讨论

    Institute of Scientific and Technical Information of China (English)

    屈玉玺; 迟建光

    2015-01-01

    丁烷脱氢尾气提取氢气变压吸附技术是一种新型的气体分离技术,本文探讨从丁烷脱氢尾气提取氢气的变压吸附方法。%Butane dehydrogenation tail gas extracting hydrogen pressure swing adsorption technology is a new type of gas separation technology, this paper discusses the pressure swing adsorption method of extracting hydrogen from butane dehydrogenation tail gas.

  6. Exraction and separation of CERIUM(IV)/FLUORINE in fluoride-bearing cerium sulfate solution with fluoride coordination agent

    OpenAIRE

    Li, Y; J. G. He; X. X. Xue; Ru, H. Q.; X. W. Huang; Yang, H.

    2014-01-01

    In this paper the extraction and separation of cerium/fluorine in fluoride-bearing cerium sulfate solution with fluoride coordination agent has been studied. The UV-vis spectra suggest that Zr6+ and Al3+ can scrub the F- from [CeF2] 2+ complex. The separation and conductivity studies show that aluminum salt is the most suitable fluoride coordination agent, and an ion-exchange reaction is involved between Ce4+/ [CeF2] 2+ and hydrogen ion.

  7. 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.

  8. Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study

    NARCIS (Netherlands)

    Liu, B.; Yang, Q.; Xue, C.; Zhong, C.; Chen, B.; Smit, B.

    2008-01-01

    In this work a systematic molecular simulation study was performed to study the effect of interpenetration on gas mixture separation in metal−organic frameworks (MOFs). To do this, three pairs of isoreticular MOFs (IRMOFs) with and without interpenetration were adopted to compare their adsorption

  9. Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study

    NARCIS (Netherlands)

    Liu, B.; Yang, Q.; Xue, C.; Zhong, C.; Chen, B.; Smit, B.

    2008-01-01

    In this work a systematic molecular simulation study was performed to study the effect of interpenetration on gas mixture separation in metal−organic frameworks (MOFs). To do this, three pairs of isoreticular MOFs (IRMOFs) with and without interpenetration were adopted to compare their adsorption se

  10. Copper-based coordination polymers from thiophene and furan dicarboxylates with high isosteric heats of hydrogen adsorption

    NARCIS (Netherlands)

    Yang, J.; Lutz, M.; Grzech, A.; Mulder, F.M.; Dingemans, T.J.*

    2014-01-01

    Self-assembled Cu-based coordination polymers derived from thiophene-2,5-dicarboxylic acid (Cu-TDC) and furan-2,5-dicarboxylic acid (Cu-FDC) were synthesized via a solvothermal method and their H2 adsorption behaviour was investigated and contrasted with isophthalic acid (Cu-m-BDC) and terephthalic

  11. Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo2C and cubic δ-MoC (001) surfaces

    Science.gov (United States)

    Posada-Pérez, Sergio; Viñes, Francesc; Valero, Rosendo; Rodriguez, José A.; Illas, Francesc

    2017-02-01

    Molybdenum carbides are increasingly used in heterogeneously catalyzed hydrogenation reactions, which imply the adsorption and dissociation of molecular hydrogen. Here a systematic density functional theory based study, including or excluding dispersion terms, concerning the interaction and stability of H2 with cubic δ-MoC(001) and orthorhombic β-Mo2C(001) surfaces, is presented. In the latter case the two possible C or Mo terminations are considered. In addition, different situations for the H covered surfaces are examined. Computational results including dispersive forces predict an essentially spontaneous dissociation of H2 on β-Mo2C(001) independently of the surface termination, whereas on δ-MoC(001) molecular hydrogen dissociation implies a small but noticeable energy barrier. Furthermore, the ab initio thermodynamics formalism has been used to compare the stability of different H coverages. Finally, core level binding energies and vibrational frequencies are presented with the aim to assist the interpretation of yet unavailable data from X-ray photoelectron and infrared spectroscopies.

  12. Occupational fluoride exposure. [Review

    Energy Technology Data Exchange (ETDEWEB)

    Hodge, H.C. (Univ. of California, San Francisco); Smith, F.A.

    1977-01-01

    Effects of airborne fluoride on industrial health are discussed with regard to acute and chronic effects. Injuries to lungs and skin from acute exposures are described. Chronic effects are discussed with regard to industrial sources of fluoride and air concentrations vs. urinary concentrations of fluoride. An extensive literature review is presented in the form of a table showing responses in man exposed to industrial airborne fluorides. Osteosclerosis is discussed with regard to the fluoride air standard, bone fluoride, and air fluoride concentrations. Occupational exposures to fluoride are also discussed with regard to arthritis, shortness of breath, asthma, upper respiratory infections, chronic respiratory disease, effects on kidneys, effects on pregnancy, and indices of fluoride intoxication. A table is presented showing references to studies on responses in neighborhood residents exposed to fluoride emissions. (HLW)

  13. A Comprehensive Study of Hydrogen Adsorbing to Amorphous Water-Ice: Defining Adsorption in Classical Molecular Dynamics

    CERN Document Server

    Dupuy, John L; Stancil, P C

    2016-01-01

    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$_2$) 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 (MD) 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 ...

  14. Enhanced fluoride sorption by mechanochemically activated kaolinites.

    Science.gov (United States)

    Meenakshi, S; Sundaram, C Sairam; Sukumar, Rugmini

    2008-05-01

    Kaolinite clay obtained from the mines was processed and studied for its fluoride sorption capacity. The surface area of the clay mineral was increased from 15.11 m(2)/g (raw) to 32.43 m(2)/g (activated) by mechanochemical activation. Batch adsorption studies were conducted to optimize various equilibrating conditions like the effect of contact time, dosage, pH for both raw and micronized kaolinites (RK and MK). The effect of other interfering anions on the defluoridation capacity (DC) of the sorbents was studied. Sorption of fluoride by the sorbents was observed over a wide pH range of 3-11. The studies revealed there is an enhanced fluoride sorption on MK. FTIR and XRD were used for the characterization of the sorbent. The surface morphology of the clay material was observed using SEM. The adsorption of fluoride was studied at three different temperatures, viz., 303, 313 and 323 K. The sorption data obtained at optimized conditions were subjected to Freundlich and Langmuir isotherms. Sorption intensity (1/n) (0.770-0.810) has been evaluated using Freundlich isotherm, whereas the values of sorption capacity Q(0) (0.609, 0.714 and 0.782 mg/g) and binding energy b (0.158, 0.145 and 0.133 L/mg) at three different temperatures have been estimated using Langmuir isotherm. Adsorption process was found to be controlled by both Freundlich and Langmuir isotherms. Thermodynamic studies revealed that the sorption of fluoride on MK is endothermic and a spontaneous process. The kinetic studies indicate that the sorption of fluoride on MK follows pseudo-first-order and intraparticle diffusion models.

  15. Enhanced fluoride sorption by mechanochemically activated kaolinites

    Energy Technology Data Exchange (ETDEWEB)

    Meenakshi, S. [Department of Chemistry, Gandhigram Rural University, Gandhigram 624302, Tamilnadu (India)], E-mail: drs_meena@rediffmail.com; Sundaram, C. Sairam [Department of Science and Humanities, Karaikal Polytechnic College, Karaikal 609609, Puducherry (India); Sukumar, Rugmini [Chemical Sciences and Technologies, Regional Research Laboratory, Trivandrum 695019, Kerala (India)

    2008-05-01

    Kaolinite clay obtained from the mines was processed and studied for its fluoride sorption capacity. The surface area of the clay mineral was increased from 15.11 m{sup 2}/g (raw) to 32.43 m{sup 2}/g (activated) by mechanochemical activation. Batch adsorption studies were conducted to optimize various equilibrating conditions like the effect of contact time, dosage, pH for both raw and micronized kaolinites (RK and MK). The effect of other interfering anions on the defluoridation capacity (DC) of the sorbents was studied. Sorption of fluoride by the sorbents was observed over a wide pH range of 3-11. The studies revealed there is an enhanced fluoride sorption on MK. FTIR and XRD were used for the characterization of the sorbent. The surface morphology of the clay material was observed using SEM. The adsorption of fluoride was studied at three different temperatures, viz., 303, 313 and 323 K. The sorption data obtained at optimized conditions were subjected to Freundlich and Langmuir isotherms. Sorption intensity (1/n) (0.770-0.810) has been evaluated using Freundlich isotherm, whereas the values of sorption capacity Q{sup 0} (0.609, 0.714 and 0.782 mg/g) and binding energy b (0.158, 0.145 and 0.133 L/mg) at three different temperatures have been estimated using Langmuir isotherm. Adsorption process was found to be controlled by both Freundlich and Langmuir isotherms. Thermodynamic studies revealed that the sorption of fluoride on MK is endothermic and a spontaneous process. The kinetic studies indicate that the sorption of fluoride on MK follows pseudo-first-order and intraparticle diffusion models.

  16. 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.

  17. One-step purification of epigallocatechin gallate from crude green tea extracts by isocratic hydrogen bond adsorption chromatography on beta-cyclodextrin substituted agarose gel media.

    Science.gov (United States)

    Xu, Jun; Zhang, Guifeng; Tan, Tianwei; Janson, Jan-Christer

    2005-09-25

    An oligomerized beta-cyclodextrin ligand coupled to brominated allyl-group substituted Sepharose HP has been used for the one-step purification of polyphenolic epigallocatechin gallate (EGCG), an important antioxidant, by isocratic hydrogen bond adsorption chromatography. With a sample load of 1.33 mg crude green tea polyphenolic extract per ml column packing and with water/ethanol/acetonitrile (57/30/13, v/v) as the optimum mobile phase, an EGCG purity of about 98% with a recovery of approximate 73% could be achieved by proper peak cutting. After about 10 sample applications, the column performance started to deteriorate but could be regenerated to its original function by cleaning with 0.35 M NaOH.

  18. An Efficient Pd-Sn Catalyst Supported on MWNTs for Hydrogenation of High Concentrated Acetylene Feedstocks: The Potential Role of Isolated Adsorption Site

    Directory of Open Access Journals (Sweden)

    E. Esmaeili

    2014-04-01

    Full Text Available In the present study, tin-promoted Pd/MWNTs nanocatalystwas synthesized via polyol technique for application in hydrogenation of high-concentrated acetylene feedstocks. TEM images showed a restricted distribution of nanoparticles in the range of 3-5 nm. The results indicated that nanoparticles sizes were resistant to further catalyst deactivation. XRD patterns signified alloying between Pd and Sn which contained a high percentage of ordered intermetallic structures (70.8%, as confirmed by XPS. According to the results, pore blocking and/or fouling was known as the main reasons of the catalyst deactivation. Here, we supposed a novel deactivation mechanism based on which dehydrogenation susceptibility of carbonaceous species (green oil played a significant role in the formation of the isolated adsorption sites and then, catalyst deactivation.

  19. Hydrogen production at high Faradaic efficiency by a bio-electrode based on TiO2 adsorption of a new [FeFe]-hydrogenase from Clostridium perfringens.

    Science.gov (United States)

    Morra, Simone; Valetti, Francesca; Sarasso, Veronica; Castrignanò, Silvia; Sadeghi, Sheila J; Gilardi, Gianfranco

    2015-12-01

    The [FeFe]-hydrogenase CpHydA from Clostridium perfringens was immobilized by adsorption on anatase TiO2 electrodes for clean hydrogen production. The immobilized enzyme proved to perform direct electron transfer to and from the electrode surface and catalyses both H2 oxidation (H2 uptake) and H2 production (H2 evolution) with a current density for H2 evolution of about 2 mA cm(-1). The TiO2/CpHydA bioelectrode remained active for several days upon storage and when a reducing potential was set, H2 evolution occurred with a mean Faradaic efficiency of 98%. The high turnover frequency of H2 production and the tight coupling of electron transfer, resulting in a Faradaic efficiency close to 100%, support the exploitation of the novel TiO2/CpHydA stationary electrode as a powerful device for H2 production.

  20. Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.

    OpenAIRE

    2001-01-01

    The adsorption of H And S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the GAUSSIAN94 program, and the basis functions adapted to a pseudo-potential obtained by using the Generator Coordinate Method adapted to the this program. Using the cyclic voltammetry technique through a Model 283 Potentiostat...

  1. Mn(II)-based porous metal-organic framework showing metamagnetic properties and high hydrogen adsorption at low pressure.

    Science.gov (United States)

    Han, Zheng-Bo; Lu, Rui-Yun; Liang, Yan-Fang; Zhou, Yan-Ling; Chen, Qing; Zeng, Ming-Hua

    2012-01-02

    A Mn(II)-based homometallic porous metal-organic framework, Mn(5)(btac)(4)(μ(3)-OH)(2)(EtOH)(2)·DMF·3EtOH·3H(2)O (1, btac = benzotriazole-5-carboxylate), has been solvothermally synthesized and structurally characterized by elemental analysis, thermogravimetric analysis, and X-ray crystallographic study. 1 is a 3D neutral framework featuring 1D porous channels constructed by {Mn-OH-Mn}(n) chains and btac linkers. Magnetic studies show that 1 is a 3D metamagnet containing 1D {Mn-OH-Mn}(n) ferrimagnetic chains. High-pressure H(2) adsorption measurement at 77 K reveals that activated 1 can absorb 0.99 wt % H(2) at 0.5 atm and reaches a maximum of 1.03 wt % at 5.5 atm. The steep H(2) absorption at lower pressure (98.2% of the storage capacity at 0.5 atm) is higher than the corresponding values of some MOFs (MIL-100 (16.1%), MOF-177 (57.1%), and MOF-5 (22.2%)). Furthermore, activated 1 can adsorb CO(2) at room temperature and 275 K. The adsorption enthalpy is 22.0 kJ mol(-1), which reveals the high binding ability for CO(2). Detailed gas sorption implies that the exposed Mn(II) coordination sites in the activated 1 play an important role to improve its adsorption capacities.

  2. Removal of fluoride ions from aqueous solution by waste mud

    Energy Technology Data Exchange (ETDEWEB)

    Kemer, Baris; Ozdes, Duygu; Gundogdu, Ali; Bulut, Volkan N.; Duran, Celal [Karadeniz Technical University, Faculty of Arts and Sciences, Department of Chemistry, 61080 Trabzon (Turkey); Soylak, Mustafa, E-mail: soylak@erciyes.edu.tr [Erciyes University, Faculty of Arts and Sciences, Department of Chemistry, 38039 Kayseri (Turkey)

    2009-09-15

    The present study was carried out to assess the ability of original waste mud (o-WM) and different types of activated waste mud which are acid-activated (a-WM) and precipitated waste mud (p-WM), in order to remove excess of fluoride from aqueous solution by using batch technique. The p-WM exhibited greater performance than the others. Adsorption studies were conducted as a function of pH, contact time, initial fluoride concentration, adsorbent concentration, temperature, etc. Studies were also performed to understand the effect of some co-existing ions present in aqueous solutions. Adsorption process was found to be almost independent of pH for all types of waste mud. Among the kinetic models tested for p-WM, pseudo-second-order model fitted the kinetic data well with a perfect correlation coefficient value of 1.00. It was found that the adequate time for the adsorption equilibrium of fluoride was only 1 h. Thermodynamic parameters including the Gibbs free energy ({Delta}G{sup o}), enthalpy ({Delta}H{sup o}), and entropy ({Delta}S{sup o}) revealed that adsorption of fluoride ions on the p-WM was feasible, spontaneous and endothermic in the temperature range of 0-40 deg. C. Experimental data showed a good fit with the Langmuir and Freundlich adsorption isotherm models. Results of this study demonstrated the effectiveness and feasibility of WM for removal of fluoride ions from aqueous solution.

  3. Removal of fluoride ions from aqueous solution by waste mud.

    Science.gov (United States)

    Kemer, Baris; Ozdes, Duygu; Gundogdu, Ali; Bulut, Volkan N; Duran, Celal; Soylak, Mustafa

    2009-09-15

    The present study was carried out to assess the ability of original waste mud (o-WM) and different types of activated waste mud which are acid-activated (a-WM) and precipitated waste mud (p-WM), in order to remove excess of fluoride from aqueous solution by using batch technique. The p-WM exhibited greater performance than the others. Adsorption studies were conducted as a function of pH, contact time, initial fluoride concentration, adsorbent concentration, temperature, etc. Studies were also performed to understand the effect of some co-existing ions present in aqueous solutions. Adsorption process was found to be almost independent of pH for all types of waste mud. Among the kinetic models tested for p-WM, pseudo-second-order model fitted the kinetic data well with a perfect correlation coefficient value of 1.00. It was found that the adequate time for the adsorption equilibrium of fluoride was only 1h. Thermodynamic parameters including the Gibbs free energy (DeltaG degrees ), enthalpy (DeltaH degrees ), and entropy (DeltaS degrees ) revealed that adsorption of fluoride ions on the p-WM was feasible, spontaneous and endothermic in the temperature range of 0-40 degrees C. Experimental data showed a good fit with the Langmuir and Freundlich adsorption isotherm models. Results of this study demonstrated the effectiveness and feasibility of WM for removal of fluoride ions from aqueous solution.

  4. Private Well Water and Fluoride

    Science.gov (United States)

    ... well. What do I need to know about fluoride and groundwater from a well? Fluoride is present ... well has less than the recommended level of fluoride for preventing tooth decay? The recommended fluoride level ...

  5. Fluoride and Water (For Parents)

    Science.gov (United States)

    ... Teaching Kids to Be Smart About Social Media Fluoride and Water KidsHealth > For Parents > Fluoride and Water ... in healthy tooth development and cavity prevention. About Fluoride Fluoride, which exists naturally in water sources, is ...

  6. Fluoride varnish or fluoride mouth rinse?

    DEFF Research Database (Denmark)

    Keller, M K; Klausen, B J; Twetman, S

    2016-01-01

    OBJECTIVE: In many Danish communities, school-based fluoride programs are offered to children with high caries risk in adjunct to tooth brushing. The purpose of this field trial was to compare the caries-preventive effectiveness of two different fluoride programs in 6-12 year olds. BASIC RESEARCH...... different schools were enrolled after informed consent and their class unit was randomly allocated to one of two fluoride programs. INTERVENTIONS: One group received a semi-annual fluoride varnish applications (FV) and the other group continued with an existing program with fluoride mouth rinses once per...... in caries development over two years among children participating in a school-based fluoride varnish or mouth rinse program....

  7. Adsorption-parallel catalytic waves of cinnamic acid in hydrogen peroxide-tetra-n-butylammonium bromide-acetate system

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The mechanism of the adsorption-parallel catalytic wave of cinnamic acid (C6H5-CH == CH-COOH) in acetate buffer (pH = 4.0)-H2O2-tetra-n-butylammonium bromide (Bu4N.Br) solution was studied by the linear-sweep polarography, cyclic voltammetry and digital simulation approach. Experimental results indicate that the reduction mechanism of cinnamic acid is ECdimE'process, in which the C == C double bond of cinnamic acid first undergoes 1e, 1H+ reduction to produce an intermediate free radical C6H5-C.H-CH2-COOH(E'), then the further reduction of the free radical in 1e,1H+ addition (E') occurs simultaneously with a dimerization reaction between two free radicals (Cdim). Bu4N.Br enhances the polarographic current of cinnamic acid and shifts the peak potential to positive direction. The enhancement action of Bu4N.Br is due to the adsorption of cinnamic acid induced by Bu4N+ species. In addition, H2O2 causes the parallel catalytic wave of cinnamic acid. The mechanism of the catalytic wave is EC'process because H2O2 oxidizes the free radical of cinnamic acid to regenerate the original C == C bond(C'), preventing both the further reduction and the dimerization of the free radicals. The apparent rate constant kf of the oxidation reaction is 1.35×102 mol.L-1.s-1. A new class of catalytic waves for organic compounds, the adsorption-parallel catalytic waves upon the dual enhancement action of both the surfactant and oxidant, has been presented.

  8. Co-based ternary nanocomposites: synthesis and their superior performances for hydrogenation of p-nitrophenol and adsorption for methyl blue

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Fang-Yuan; Fan, Yan-Ling; Ni, Jing-Jing; Xu, Ting-Ting; Song, Ji-Ming, E-mail: songjm@ahu.edu.cn, E-mail: jiming@ahu.edu.cn [Anhui University, The Key Laboratory of Environment Friendly Polymer Materials of Anhui Province, School of Chemistry & Chemical Engineering (China)

    2016-01-15

    A new kind of Co-based ternary nanocomposites has been obtained via one step without any additional surfactant at zero centigrade degree. Some experimental parameters play crucial roles in determining the morphologies and homogeneity of the final products, such as reaction temperature and the introduction of Na{sub 2}S{sub 2}O{sub 3}·5H{sub 2}O. The samples were characterized by XRD, SEM, TEM, UV–Vis, XPS, and BET. The result reveals that the as-prepared samples are Co{sub 1.29}Ni{sub 1.71}O{sub 4}–Co{sub 3}S{sub 4}–Co{sub 3}O{sub 4} Co-based ternary nanocomposites with an elliptic morphology composed of numerous fold-shaped superthin films (average thickness of ca. 2 nm). Interestingly, the obtained nanocomposites display superior performance for the hydrogenation of p-nitrophenol at room temperature in the presence of NaBH{sub 4}. More importantly, the as-prepared nanocomposites show the huge adsorption capacity for methyl blue at room temperature, reaches 1100 mg g{sup −1}. Graphical Abstract: A kind of new-type Co-based ternary nanocomposites has been obtained via one step without surfactants at zero centigrade degree. The as-prepared nanocomposites display superior performance for the hydrogenation of p-nitrophenol in the presence of NaBH{sub 4} at room temperature.

  9. Kinetics and mechanisms for the adsorption, dissociation, and diffusion of hydrogen in Ni and Ni/YSZ slabs: a DFT study.

    Science.gov (United States)

    Weng, Meng Hsiung; Chen, Hsin-Tsung; Wang, Yao-Chun; Ju, Shin-Pon; Chang, Jee-Gong; Lin, M C

    2012-04-03

    The adsorption, dissociation, and diffusion of hydrogen in Ni(100) and Ni(100)/YSZ(100) slabs with two different interfaces (Ni/cation and Ni/O interface) have been studied by the density functional theory (DFT) with the Perdew-Wang functional. The H(2) molecule is found to preferentially absorb on a Top (T) site with side-on configuration on the Ni(100) surface, while the H-atom is strongly bound at a fcc Hollow (H) site. The barrier for the H(2) dissociation on both surfaces is calculated to be only ~0.1 eV. The potential energy pathways of H diffusion on pure Ni and Ni/YSZ with the two different interfaces are studied. Our calculated results show that the H-atom diffusion occurs via surface path rather than the bulk path. For the bulk path in Ni/YSZ, H-atom migration can occur more readily at the Ni/cation interface compared to the Ni/O interface. The existence of vacancy in the interface region is found to improve the mobility of H-atoms at the interface of Ni/YSZ slab. The rate constants for hydrogen dissociation and diffusion in pure Ni and Ni/YSZ are predicted.

  10. Fluoride removal performance of a novel Fe-Al-Ce trimetal oxide adsorbent.

    Science.gov (United States)

    Wu, Xiaomei; Zhang, Yu; Dou, Xiaomin; Yang, Min

    2007-11-01

    A trimetal oxide was developed as a fluoride adsorbent by coprecipitation of Fe(II), Al(III) and Ce(IV) salt solutions with a molar ratio of 1:4:1 under alkaline condition. The material retained amorphous structure and maintained relatively stable fluoride adsorption performance at calcination temperatures lower than 600 degrees C. The optimum pH range for fluoride adsorption was 6.0-6.5 and the adsorbent also showed high defluoridation ability around pH 5.5-7.0, which is preferable for actual application. A high fluoride adsorption capacity of 178 mg g(-1) was acquired under an equilibrium fluoride concentration of 84.5 mg l(-1), adsorbent dose of 150 mg l(-1) and pH 7.0. The adsorption isotherm could be better described by the two-site Langmuir model than the one-site model, suggesting the existence of two types of active sites on the adsorbent surface. Coexistence of high concentrations of phosphate or arsenate only led to partial inhibition of fluoride adsorption, which further suggests the existence of heterogeneous adsorption sites. Sulfate and chloride did not affect fluoride adsorption, and nitrate influenced it only when the concentration of NO(3)(-)-N exceeded 50 mg l(-1). A high desorption efficiency of 97% was achieved by treating fluoride loaded Fe-Al-Ce oxide with NaOH solution at pH 12.2. A column experiment using the adsorbent fabricated into 1mm pellets was performed at an initial fluoride concentration of 5.5 mg l(-1), space velocity of 5h(-1) and pH of 5.8, and 2240 bed volumes were treated with the effluent fluoride under 1.0 mg l(-1).

  11. 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).

  12. Adsorption-parallel catalytic waves of cinnamic acid in hydrogen peroxide-tetra-n-butylammonium bromide-acetate system

    Institute of Scientific and Technical Information of China (English)

    亢晓峰; 过玮; 赵川; 宋俊峰

    2000-01-01

    The mechanism of the adsorption-parallel catalytic wave of cinnamic acid (C6H5—CH = CH—COOH) in acetate buffer (pH = 4.0)-H2O2-tetra-n-butylammonium bromide (Bu4N · Br) solution was studied by the linear-sweep polarography, cyclic voltammetry and digital simulation approach. Experimental results indicate that the reduction mechanism of cinnamic acid is ECdimE’ process, in which the C = C double bond of cinnamic acid first undergoes 1 e, 1H+ reduction to produce an intermediate free radical C6H5—CH—CH2—COOH(E), then the further reduction of the free radical in 1e,1H+ addition (E’) occurs simultaneously with a dimerization reaction between two free radicals (Cdim). Bu4N · Br enhances the polarographic current of cinnamic acid and shifts the peak potential to positive direction. The enhancement action of Bu4N · Br is due to the adsorption of cinnamic acid induced by Bu4N+ species. In addition, H2O2 causes the parallel catalytic wave of cinnamic acid. The mechanism of the catalytic wave is EC’ proce

  13. Fluoride in diet

    Science.gov (United States)

    Diet - fluoride ... bones and teeth. Too much fluoride in the diet is very rare. Rarely, infants who get too ... of essential vitamins is to eat a balanced diet that contains a variety of foods from the ...

  14. Adsorption behavior and current-voltage characteristics of CdSe nanocrystals on hydrogen-passivated silicon

    OpenAIRE

    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 to be highly nonhomogeneous, with an aggregation of most of the nanocrystals into islands of monolayer thickness. I-V spectra collected on nanocrystals adsorbed on n- and p-type substrates showed a...

  15. Exploring adsorption and desorption characteristics of molecular hydrogen on neutral and charged Mg nanoclusters: A first principles study

    Science.gov (United States)

    Banerjee, Paramita; Chandrakumar, K. R. S.; Das, G. P.

    2016-05-01

    To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, we report here, a detailed first principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12) and their interaction with molecular hydrogen (H2). Our results demonstrate that H2 is weakly bound to the Mg nanoclusters through van der Waals interactions. Incorporation of Grimme's dispersion correction (D3) in the DFT based exchange-correlation functionals leads to improved accuracy of H2 interaction energy (IE) values that fall within an energy window (between physisorption and chemisorption) desirable for hydrogen storage. Energy decomposition analysis reveals the significance of polarization energy for these Mg-H2 binding. Ab-initio molecular dynamics simulation shows that complete dehydrogenation from these Mg nanoclusters occur at ∼100 °C which is a significant improvement over bulk MgH2 (∼300 °C).

  16. Excellent fluoride decontamination and antibacterial efficacy of Fe-Ca-Zr hybrid metal oxide nanomaterial.

    Science.gov (United States)

    Dhillon, Ankita; Nair, Manjula; Bhargava, Suresh K; Kumar, Dinesh

    2015-11-01

    The aim of the present study is to develop an efficient nanomaterial for the removal of fluoride and disinfection of harmful bacteria in order to make water potable according to Environmental Protection Agency (EPA) guidelines. Hydrous hybrid Fe-Ca-Zr oxide nanoadsorbent presented a marked fluoride adsorption capacity of 250 mg/g at pH 7.0 (±0.1) much greater than other commercially accessible adsorbents for both synthetic and real water samples. The adsorption isotherms, Freundlich and Dubinin-Radushkevich (D-R) fitted reasonably well fine having high coefficient of regression values. The adsorption of fluoride was established well using pseudo-second-order kinetics. The fluoride loaded adsorbent was efficiently regenerated by using an alkali solution. Interestingly, the developed nanomaterial not only showed excellent fluoride removal capacity but also demonstrated good antibacterial activity against Escherichia coli with IC50 (25 μg/mL). Copyright © 2015 Elsevier Inc. All rights reserved.

  17. A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport

    Energy Technology Data Exchange (ETDEWEB)

    Demiroglu, Ilker; Illas, Francesc; Bromley, Stefan T [Department de Quimica Fisica and Institut de Quimica Teorica i Computacional (IQTCUB), Universitat de Barcelona (UB), C/MartI i Franques 1, E-08028 Barcelona (Spain); Stradi, Daniele, E-mail: s.bromley@ub.edu [Departamento de Quimica, Universidad Autonoma de Madrid, Ciudad Universitaria de Cantoblanco, E-28049 Madrid (Spain)

    2011-08-24

    A single sheet of zinc oxide (ZnO) based on the same flat two-dimensional (2D) hexagonal topology as graphene, but with alternating neighbouring Zn and O atoms in place of carbon atoms, is studied theoretically. Following experimental studies, the adsorption of 2D-ZnO with the Ag(111) surface is investigated using density functional theory, with and without a semi-empirical correction for dispersive interactions, and with classical interatomic potentials. The interaction of H atoms with the hexagonal Zn{sub 3}O{sub 3} rings of 2D-ZnO is given special attention where multi-centre bond formation is observed to significantly assist the transport of H atoms through the 2D-ZnO sheet.

  18. A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport.

    Science.gov (United States)

    Demiroglu, Ilker; Stradi, Daniele; Illas, Francesc; Bromley, Stefan T

    2011-08-24

    A single sheet of zinc oxide (ZnO) based on the same flat two-dimensional (2D) hexagonal topology as graphene, but with alternating neighbouring Zn and O atoms in place of carbon atoms, is studied theoretically. Following experimental studies, the adsorption of 2D-ZnO with the Ag(111) surface is investigated using density functional theory, with and without a semi-empirical correction for dispersive interactions, and with classical interatomic potentials. The interaction of H atoms with the hexagonal Zn(3)O(3) rings of 2D-ZnO is given special attention where multi-centre bond formation is observed to significantly assist the transport of H atoms through the 2D-ZnO sheet.

  19. Analysis of the interactions between difluoroacetylene and one or two hydrogen fluoride molecules based on calculated spin–spin coupling constants

    DEFF Research Database (Denmark)

    Provasi, Patricio F.; Caputo, María Cristina; Sauer, Stephan P. A.

    2012-01-01

    A theoretical study of FCCF:(HF)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Two types of complexes are formed: those with FH···p interactions and those with FH···FC hydrogen bonds. The indirect spin–spin coupling constants have been calculated ...

  20. Fluoride glass fiber optics

    CERN Document Server

    Aggarwal, Ishwar D

    1991-01-01

    Fluoride Glass Fiber Optics reviews the fundamental aspects of fluoride glasses. This book is divided into nine chapters. Chapter 1 discusses the wide range of fluoride glasses with an emphasis on fluorozirconate-based compositions. The structure of simple fluoride systems, such as BaF2 binary glass is elaborated in Chapter 2. The third chapter covers the intrinsic transparency of fluoride glasses from the UV to the IR, with particular emphasis on the multiphonon edge and electronic edge. The next three chapters are devoted to ultra-low loss optical fibers, reviewing methods for purifying and

  1. Kinetics and equilibrium studies for removal of fluoride from underground water using cryptocrystalline magnesite

    CSIR Research Space (South Africa)

    Masindi, Vhahangwele

    2015-09-01

    Full Text Available of competing ions. Optimum defluoridation conditions were observed to be 20 g/L magnesite, 2:100 solid:liquid ratio, 20 min of agitation and 60 mg/L fluoride concentration. Adsorption of fluoride by magnesite was observed to be independent of p...

  2. Diethylenetriaminium hexafluoridotitanate(IV fluoride

    Directory of Open Access Journals (Sweden)

    J. Lhoste

    2008-11-01

    Full Text Available The title compound, (C6H21N4[TiF6]F, was synthesized by the reaction of TiO2, tris(2-aminoethylamine, HF and ethanol at 463 K in a microwave oven. The crystal structure consists of two crystallographically independent [TiF6]2− anions, two fluoride anions and two triply-protonated tris(2-aminoethylamine cations. The Ti atoms are coordinated by six F atoms within slightly distorted octahedra. The anions and cations are connected by intermolecular N—H...F hydrogen bonds.

  3. Removal of fluoride from drinking water using aluminum hydroxide coated activated carbon prepared from bark of Morinda tinctoria

    Science.gov (United States)

    Amalraj, Augustine; Pius, Anitha

    2016-10-01

    The aim of this study is to design and develop a novel cost effective method for fluoride removal, applicable to rural areas of developing countries. Adsorption is widely considered as one of the appropriate technologies for water defluoridation. This study investigates the feasibility of using low-cost biomass based activated carbon from the bark of Morinda tinctoria coated with aluminum hydroxide (AHAC) for water defluoridation, at neutral pH range. Characterization of AHAC was done through IR, SEM with EDAX studies before and after fluoride treatment. The fluoride adsorption capacity of AHAC as a function of contact time, pH and initial fluoride concentration was investigated. The role of co-existing interfering ions also was studied. The isotherm and kinetic models were used to understand the nature of the fluoride adsorption onto AHAC. Freundlich isotherm and intra-particle diffusion were the best-fitting models for the adsorption of fluoride on AHAC. Fluoride adsorption kinetics well fitted with pseudo-second order model. The results showed excellent fluoride adsorption capacity was found to be 26.03 mg g-1 at neutral pH.

  4. Removal of Fluoride from Drinking Water Using Modified Immobilized Activated Alumina

    Directory of Open Access Journals (Sweden)

    Aneeza Rafique

    2013-01-01

    Full Text Available The study describes the removal of fluoride from drinking water using modified immobilized activated alumina (MIAA prepared by sol-gel method. The modification was done by adding a specific amount of alum during the sol formation step. The fluoride removal efficiency of MIAA was 1.35 times higher as compared to normal immobilized activated alumina. A batch adsorption study was performed as a function of adsorbent dose, contact time, stirring rate, and initial fluoride concentration. More than 90% removal of fluoride was achieved within 60 minutes of contact time. The adsorption potential of MIAA was compared with activated charcoal which showed that the removal efficiency was about 10% more than the activated charcoal. Both the Langmuir and Freundlich adsorption isotherms fitted well for the fluoride adsorption on MIAA with the regression coefficient R2 of 0.99 and 0.98, respectively. MIAA can both be regenerated thermally and chemically. Adsorption experiments using MIAA were employed on real drinking water samples from a fluoride affected area. The study showed that modified immobilized activated alumina is an effective adsorbent for fluoride removal.

  5. Enhancement of Saharan groundwater quality by reducing its fluoride concentration using different materials

    KAUST Repository

    Ramdani, Amina

    2014-04-15

    According to the environmental protection regulations, fluoride concentration is considered as a substance of priority for assessment of drinking water quality to determine their impacts on the environment and public health. Saharan groundwater (Algeria) contains an excess of fluoride ions. Regular consumption of this water by the population of the region may cause endemic fluorosis. To solve this problem, we propose to treat this water by adsorption on different materials, such as activated alumina (AA), sodium clay (SC), and hydroxyapatite (HAP) in order to enhance its quality by reducing its fluoride concentration. The maximum adsorption is achieved with an adsorption capacity of the order of 0.9, 0.667, and 0.370 mg/g and with a percentage of 90, 83.4, and 73.95% for AA, HAP, and SC, respectively. Indeed, the acidity and alkalinity of the medium significantly affect the adsorption of fluoride ions. Results deduced from the curves of adsorption isotherms of fluoride ions showed that the retention is predictable from these isotherms in agreement with the Langmuir model. The low removal of fluoride ions was observed in presence of (Formula presented.), (Formula presented.), and (Formula presented.) ions. Finally, AA material proved to be the best adsorbent for fluoride ions removal. © 2014 © 2014 Balaban Desalination Publications. All rights reserved.

  6. Wide pH range for fluoride removal from water by MHS-MgO/MgCO₃ adsorbent: kinetic, thermodynamic and mechanism studies.

    Science.gov (United States)

    Zhang, Kaisheng; Wu, Shibiao; Wang, Xuelong; He, Junyong; Sun, Bai; Jia, Yong; Luo, Tao; Meng, Fanli; Jin, Zhen; Lin, Dongyue; Shen, Wei; Kong, Lingtao; Liu, Jinhuai

    2015-05-15

    A novel environment friendly adsorbent, micro-nano hierarchical structured flower-like MgO/MgCO3 (MHS-MgO/MgCO3), was developed for fluoride removal from water. The adsorbent was characterized and its defluoridation properties were investigated. Adsorption kinetics fitted well the pseudo-second-order model. Kinetic data revealed that the fluoride adsorption was rapid, more than 83-90% of fluoride could be removed within 30 min, and the adsorption equilibrium was achieved in the following 4 h. The fluoride adsorption isotherm was well described by Freundlich model. The maximum adsorption capacity was about 300 mg/g at pH=7. Moreover, this adsorbent possessed a very wide available pH range of 5-11, and the fluoride removal efficiencies even reached up to 86.2%, 83.2% and 76.5% at pH=11 for initial fluoride concentrations of 10, 20 and 30 mg/L, respectively. The effects of co-existing anions indicated that the anions had less effect on adsorption of fluoride except phosphate. In addition, the adsorption mechanism analysis revealed that the wide available pH range toward fluoride was mainly resulted from the exchange of the carbonate and hydroxyl groups on the surface of the MHS-MgO/MgCO3 with fluoride anions.

  7. 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...... a widening of the surface band gap by 1 eV with respect to the gap of the substrate, while a significant narrowing of the gap was observed for nanocrystals on p-Si:H. This experimental result could be explained by modeling the system as a metal-insulator-semiconductor (MIS) diode. Using this model we have...

  8. Fluoride removal by Al, Ti, and Fe hydroxides and coexisting ion effect.

    Science.gov (United States)

    Zhang, Jianfeng; Brutus, Timothy E; Cheng, Jiemin; Meng, Xiaoguang

    2017-07-01

    Batch experiments were conducted to evaluate fluoride removal by Al, Fe, and Ti-based coagulants and adsorbents, as well as the effects of coexisting ions and formation of aluminum-fluoride complexes on fluoride removal by co-precipitation with alum (Al2(SO4)3·18H2O). Aluminum sulfate was more efficient than the other coagulants for fluoride removal in the pH range between 6 and 8. Nano-crystalline TiO2 was more effective for fluoride removal than Al and Fe hydroxides in a pH range of 3-5. Coexisting anions in water decreased the removal of fluoride in the order: phosphate (2.5mg/L)>arsenate (0.1mg/L)>bicarbonate (200mg/L)>sulfate (100mg/L)=nitrate (100mg/L)>silicate (10mg/L) at a pH of 6.0. The effect of silicate became more significant at pH>7.0. Calcium and magnesium improved the removal of fluoride. Zeta-potential measurements determined that the adsorption of fluoride shifted the PZC of Al(OH)3 precipitates from 8.9 to 8.4, indicating the chemical adsorption of fluoride at the surface. The presence of fluoride in solution significantly increased the soluble aluminum concentration at pHfluoride during co-precipitation with aluminum sulfate. Copyright © 2017. Published by Elsevier B.V.

  9. Fluoride toothpastes and fluoride mouthrinses for home use

    OpenAIRE

    Andrew Rugg-Gunn; Jolan Bánóczy

    2013-01-01

    Objective. To provide a brief commentary review of fluoride-containing toothpastes and mouthrinses with emphasis on their use at home. Toothpastes and mouthrinses are just two of many ways of providing fluoride for the prevention of dental caries. The first investigations into incorporating fluoride into toothpastes and mouthrinses were reported in the middle 1940s. Unlike water fluoridation (which is ‘automatic fluoridation’), fluoride-containing toothpastes and fluoride-containing mouthrins...

  10. Fluoride and Oral Health.

    Science.gov (United States)

    O'Mullane, D M; Baez, R J; Jones, S; Lennon, M A; Petersen, P E; Rugg-Gunn, A J; Whelton, H; Whitford, G M

    2016-06-01

    The discovery during the first half of the 20th century of the link between natural fluoride, adjusted fluoride levels in drinking water and reduced dental caries prevalence proved to be a stimulus for worldwide on-going research into the role of fluoride in improving oral health. Epidemiological studies of fluoridation programmes have confirmed their safety and their effectiveness in controlling dental caries. Major advances in our knowledge of how fluoride impacts the caries process have led to the development, assessment of effectiveness and promotion of other fluoride vehicles including salt, milk, tablets, toothpaste, gels and varnishes. In 1993, the World Health Organization convened an Expert Committee to provide authoritative information on the role of fluorides in the promotion of oral health throughout the world (WHO TRS 846, 1994). This present publication is a revision of the original 1994 document, again using the expertise of researchers from the extensive fields of knowledge required to successfully implement complex interventions such as the use of fluorides to improve dental and oral health. Financial support for research into the development of these new fluoride strategies has come from many sources including government health departments as well as international and national grant agencies. In addition, the unique role which industry has played in the development, formulation, assessment of effectiveness and promotion of the various fluoride vehicles and strategies is noteworthy. This updated version of 'Fluoride and Oral Health' has adopted an evidence-based approach to its commentary on the different fluoride vehicles and strategies and also to its recommendations. In this regard, full account is taken of the many recent systematic reviews published in peer reviewed literature.

  11. Synthesis of reagents for fluoride technologies

    Institute of Scientific and Technical Information of China (English)

    Gordienko; P.; S.; Kolzunov; V.; A.; Dostovalov; V.; A.; Kaidalova; T.; A.

    2005-01-01

    Growing demand for fluorinating reagents to be used in rare-metal industry has stimulated conducting research in the field of production for these reagents. That is why the fluorinating reagents production has recently formed an independent segment of industry. Main industrial fluorinating reagents include hydrofluoric acid, anhydrous hydrogen fluoride, technical ammonium hydrodifluoride, fluorosilicic acid and its salts. To produce technical etching acid, fluor-spar with calcium fluoride content at least 92% is used in most cases. To produce anhydrous hydrogen fluoride, fluor-spar with calcium fluoride content 96 %-97 % is necessary. The fluorine-containing raw materials refinement from silica by means of flotation makes the fluorinating reagents production substantially more expensive. In this work we have attempted to process unconcentrated raw materials by fluorine removal in the form of volatile silicon tetrafluoride. In this process silicon tetrafluoride was recovered by liquid ammonia with subsequent hydrolysis of the formed ammonia hexafluorosilicate. Hydrolysis occurred according to the reaction:(NH4)2 SiF6 + 4NH3 + 2 H2O= 6NH4F+ SiO2 The products of the ammonia hexafluorosilicate hydrolysis included ammonia fluoride and amorphous silica gel ("white soot") as by-product. This "white soot" was of high purity-with main component content 99.95% and total admixture content 0.05%. Silica gel is a superfine material with specific surface of 267.6 m2/g and is recommended as filler in the production of rubber, plastics and for other applications.Ammonia fluoride was transformed into ammonia hydrodifluoride (main processing product) according to the reaction:2NH4F→NH3+NH4 HF2 It was stated that the NH4F: NH4 HF2 ratio depends on boiling point temperature-with its increase the ammonia hydrofluoride concentration in solution increases as well.

  12. Removal of fluoride from water using aluminium containing compounds

    Institute of Scientific and Technical Information of China (English)

    M. Karthikeyan; K. P. Elango

    2009-01-01

    Batch adsorption studies were undertaken to assess the suitability of aluminium titanate (AT) and bismuth aluminate (BA) to remove fluoride ions from water.The effect of pH,dose of adsorbent,contact time,initial concentration,co-ions and temperature on fluoride removal efficiency were studied.The amounts of fluoride ions adsorbed,at 30℃ from 4 mg/L of fluoride ion solution,by AT and BA are 0.85 and 1.55 mg/g,respectively.The experimental data fitted well to the Freundlich and Langmuir isotherms.Thermodynamic parameters such as △H~0,△S~0 and △G~0 indicated that the removal of fluoride ions by AT is exothermic and non-spontaneous while that by BA is endothermic and spontaneous.Furrier transform infrared (FT-IR) analysis and X-ray diffraction (XRD) patterns of the adsorbent before and after adsorption indicated that fluoride ions are chemisorbed by these adsorbents.

  13. Removal of fluoride ions from aqueous solution at low pH using schwertmannite.

    Science.gov (United States)

    Eskandarpour, Akbar; Onyango, Maurice S; Ochieng, Aoyi; Asai, Shigeo

    2008-04-01

    Wastewater containing fluoride requires polishing after precipitation/coagulation treatment in order to meet stringent environmental legislation. Accordingly, adsorption characteristics of fluoride onto schwertmannite adsorbent were studied in a batch system with respect to changes in initial concentration of fluoride, equilibrium pH of sample solution, adsorbent dosage and co-existing ions. Equilibrium adsorption data were obtained at 295.6, 303 and 313 K, and are interpreted in terms of two-site Langmuir, Freundlich, Langmuir-Freundlich, Redlich-Peterson, Tóth and Dubinin-Radushkevitch isotherm models. The experimental and equilibrium modeling results revealed that the capacity of schwertmannite for fluoride is high but insensitive to changes in solution temperature. An increase in equilibrium pH of sample solution reduced significantly the fluoride removal efficiency. In binary component systems, inner-sphere complex forming species had negative effects on fluoride adsorption while outer-sphere complex forming species improved slightly the fluoride removal efficiency. The schwertmannite adsorbent was regenerable and had the ability to lower the fluoride concentration to acceptable levels.

  14. Short-Cycle Adsorption Refrigerator

    Science.gov (United States)

    Chan, C. K.

    1988-01-01

    Modular adsorption/Joule-Thomson-effect refrigerator offers fast regeneration; adsorption/desorption cycle time expected to be 1 minute. Pressurized hydrogen generated by bank of compressor modules during heating phase passes through system of check valves and expands in Joule-Thomson junction as it enters refrigeration chamber. Hydrogen absorbs heat from load before it is sucked out by another bank of compressor modules in cooling phase.

  15. I. Interaction of ammonia with single crystal rhodium catalysts. II. Hydrogen and nitrogen adsorption on a W(111) surface: a theoretical molecular orbital approach

    Energy Technology Data Exchange (ETDEWEB)

    Vavere, A.

    1979-01-01

    Rates of ammonia decomposition on (110), (100), and (111) single crystal faces of rhodium were measured at 580 to 725/sup 0/K and 10/sup -3/ to 500 x 10/sup -3/ torr. The decomposition rates were proportional to P/sub NH/sub 3//sup/1/2/ and P/sub NH/sub 3// at low and high hydrogen pressures, respectively. The H/sub 2/ kinetic order varied from 0 (low P/sub H/sub 2//) to -1.0 (high P/sub H/). The rate was independent of N/sub 2/ pressure. NH/sub 3/ decomposes about 1.5 times faster than ND/sub 3/ on the (110) and (111) faces. Rates on the (110) surface are over 10 times as rapid as on the (111). LEED, Auger, and flash desorption experiments indicated that boron was a significant surface poison and that the Rh(110) surface was essentially nitrogen-free. A rate expression is derived from a model involving surface species Rh/sub 2/NH, RhH, and RhN on a nearly bare RH surface. The rate limiting process involves the concurrent dehydrogenation of Rh/sub 2/NH and desorption of N/sub 2/. A decreasing NH/sub 3/ order (< 1/2) at high P/sub NH/sub 3// and low T is due to buildup of surface intermediates. The relative bonding energies of hydrogen and nitrogen chemisorbed at three sites on a W(111) surface were obtained via the extended Hueckel molecular orbital theory. The preferred site for both H and N chemisorption was determined as the TOP position, i.e., a single coordination site on top of a protruding W atom. The W(111) surface was simulated by truncated arrays of seven tungsten atoms. The basis set for the calculations included the tungsten valence orbitals plus the filled 5p orbitals needed for repulsion at small internuclear distances. N adsorption in the three-fold holes available on the W(111) lattices used disrupted the W--W bonds sufficiently to cause the overall bond energy to be less than for the single coordination site. The dissymmetry between the three-fold lattices and the four-fold W d orbitals may also be a contributing factor.

  16. Exraction and separation of CERIUM(IV/FLUORINE in fluoride-bearing cerium sulfate solution with fluoride coordination agent

    Directory of Open Access Journals (Sweden)

    Y. Li

    2014-07-01

    Full Text Available In this paper the extraction and separation of cerium/fluorine in fluoride-bearing cerium sulfate solution with fluoride coordination agent has been studied. The UV-vis spectra suggest that Zr6+ and Al3+ can scrub the F- from [CeF2] 2+ complex. The separation and conductivity studies show that aluminum salt is the most suitable fluoride coordination agent, and an ion-exchange reaction is involved between Ce4+/ [CeF2] 2+ and hydrogen ion.

  17. Thermal atomic layer etching of crystalline aluminum nitride using sequential, self-limiting hydrogen fluoride and Sn(acac){sub 2} reactions and enhancement by H{sub 2} and Ar plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Nicholas R.; Sun, Huaxing; Sharma, Kashish [Department of Chemistry and Biochemistry, University of Colorado at Boulder, Colorado 80309 (United States); George, Steven M., E-mail: Steven.George@Colorado.Edu [Department of Chemistry and Biochemistry, University of Colorado at Boulder, Colorado 80309 and Department of Mechanical Engineering, University of Colorado at Boulder, Colorado 80309 (United States)

    2016-09-15

    Thermal atomic layer etching (ALE) of crystalline aluminum nitride (AlN) films was demonstrated using sequential, self-limiting reactions with hydrogen fluoride (HF) and tin(II) acetylacetonate [Sn(acac){sub 2}] as the reactants. Film thicknesses were monitored versus number of ALE reaction cycles at 275 °C using in situ spectroscopic ellipsometry (SE). A low etch rate of ∼0.07 Å/cycle was measured during etching of the first 40 Å of the film. This small etch rate corresponded with the AlO{sub x}N{sub y} layer on the AlN film. The etch rate then increased to ∼0.36 Å/cycle for the pure AlN films. In situ SE experiments established the HF and Sn(acac){sub 2} exposures that were necessary for self-limiting surface reactions. In the proposed reaction mechanism for thermal AlN ALE, HF fluorinates the AlN film and produces an AlF{sub 3} layer on the surface. The metal precursor, Sn(acac){sub 2}, then accepts fluorine from the AlF{sub 3} layer and transfers an acac ligand to the AlF{sub 3} layer in a ligand-exchange reaction. The possible volatile etch products are SnF(acac) and either Al(acac){sub 3} or AlF(acac){sub 2}. Adding a H{sub 2} plasma exposure after each Sn(acac){sub 2} exposure dramatically increased the AlN etch rate from 0.36 to 1.96 Å/cycle. This enhanced etch rate is believed to result from the ability of the H{sub 2} plasma to remove acac surface species that may limit the AlN etch rate. The active agent from the H{sub 2} plasma is either hydrogen radicals or radiation. Adding an Ar plasma exposure after each Sn(acac){sub 2} exposure increased the AlN etch rate from 0.36 to 0.66 Å/cycle. This enhanced etch rate is attributed to either ions or radiation from the Ar plasma that may also lead to the desorption of acac surface species.

  18. Fluoride Rinses, Gels and Foams

    DEFF Research Database (Denmark)

    Twetman, Svante; Keller, Mette K

    2016-01-01

    AIM: The aim of this conference paper was to systematically review the quality of evidence and summarize the findings of clinical trials published after 2002 using fluoride mouth rinses, fluoride gels or foams for the prevention of dental caries. METHODS: Relevant papers were selected after...... (6 on fluoride mouth rinse, 10 on fluoride gel and 3 on fluoride foam); 6 had a low risk of bias while 2 had a moderate risk. All fluoride measures appeared to be beneficial in preventing crown caries and reversing root caries, but the quality of evidence was graded as low for fluoride mouth rinse......, moderate for fluoride gel and very low for acidulated fluoride foam. No conclusions could be drawn on the cost-effectiveness. CONCLUSIONS: This review, covering the recent decade, has further substantiated the evidence for a caries-preventive effect of fluoride mouth rinse, fluoride gel and foam...

  19. Fluorides and non-fluoride remineralization systems.

    Science.gov (United States)

    Amaechi, Bennett T; van Loveren, Cor

    2013-01-01

    Caries develops when the equilibrium between de- and remineralization is unbalanced favoring demineralization. De- and remineralization occur depending on the degree of saturation of the interstitial fluids with respect to the tooth mineral. This equilibrium is positively influenced when fluoride, calcium and phosphate ions are added favoring remineralization. In addition, when fluoride is present, it will be incorporated into the newly formed mineral which is then less soluble. Toothpastes may contain fluoride and calcium ions separately or together in various compounds (remineralization systems) and may therefore reduce demineralization and promote remineralization. Formulating all these compounds in one paste may be challenging due to possible premature calcium-fluoride interactions and the low solubility of CaF2. There is a large amount of clinical evidence supporting the potent caries preventive effect of fluoride toothpastes indisputably. The amount of clinical evidence of the effectiveness of the other remineralization systems is far less convincing. Evidence is lacking for head to head comparisons of the various remineralization systems. Copyright © 2013 S. Karger AG, Basel.

  20. Probability of foliar injury for Acer sp. based on foliar fluoride concentrations.

    Science.gov (United States)

    McDonough, Andrew M; Dixon, Murray J; Terry, Debbie T; Todd, Aaron K; Luciani, Michael A; Williamson, Michele L; Roszak, Danuta S; Farias, Kim A

    2016-12-01

    Fluoride is considered one of the most phytotoxic elements to plants, and indicative fluoride injury has been associated over a wide range of foliar fluoride concentrations. The aim of this study was to determine the probability of indicative foliar fluoride injury based on Acer sp. foliar fluoride concentrations using a logistic regression model. Foliage from Acer nedundo, Acer saccharinum, Acer saccharum and Acer platanoides was collected along a distance gradient from three separate brick manufacturing facilities in southern Ontario as part of a long-term monitoring programme between 1995 and 2014. Hydrogen fluoride is the major emission source associated with the manufacturing facilities resulting with highly elevated foliar fluoride close to the facilities and decreasing with distance. Consistent with other studies, indicative fluoride injury was observed over a wide range of foliar concentrations (9.9-480.0 μg F(-) g(-1)). The logistic regression model was statistically significant for the Acer sp. group, A. negundo and A. saccharinum; consequently, A. negundo being the most sensitive species among the group. In addition, A. saccharum and A. platanoides were not statistically significant within the model. We are unaware of published foliar fluoride values for Acer sp. within Canada, and this research provides policy maker and scientist with probabilities of indicative foliar injury for common urban Acer sp. trees that can help guide decisions about emissions controls. Further research should focus on mechanisms driving indicative fluoride injury over wide ranging foliar fluoride concentrations and help determine foliar fluoride thresholds for damage.

  1. Aluminium fumarate metal-organic framework: A super adsorbent for fluoride from water

    Energy Technology Data Exchange (ETDEWEB)

    Karmakar, Sankha [Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302 (India); Dechnik, Janina [Institut fur Anorganische Chemie und Strukturchemie, Heinrich-Heine-Universität Düsseldorf, 40204 Düsseldorf (Germany); Janiak, Christoph, E-mail: janiak@uni-duesseldorf.de [Institut fur Anorganische Chemie und Strukturchemie, Heinrich-Heine-Universität Düsseldorf, 40204 Düsseldorf (Germany); De, Sirshendu, E-mail: sde@che.iitkgp.ernet.in [Department of Chemical Engineering, Indian Institute of Technology Kharagpur, Kharagpur 721302 (India)

    2016-02-13

    Highlights: • Maximum adsorption of fluoride on AlFu MOF occurred at 293 K. • Maximum adsorption capacity for fluoride was 600 mg/g at 293 K. • The MOF exhibited adequate charge characteristic and high surface area (1156 m{sup 2}/g). • Second order reaction and intra particle diffusion (first 1.5 h) was prevalent. • AlFu MOF exhibited high potential for fluoride removal from water. - Abstract: Potential of aluminium fumarate metal organic framework (MOF) for fluoride removal from groundwater has been explored in this work. The laboratory produced MOF exhibited characteristics similar to the commercial version. MOF was found to be micro-porous with surface area of 1156 m{sup 2}/g and average pore size 17 Å. Scanning electron micrograph of the AlFu MOF showed minute pores and texture was completely different from either of the parent materials. Change in the composition of AlFu MOF after fluoride adsorption was evident from powder X-ray diffraction analysis. Thermal stability of the AlFu MOF up to 700 K was established by thermo-gravimetric analysis. Incorporation of fluoride phase after adsorption was confirmed by X-ray fluorescence analysis. As observed from FTIR study, hydroxyl ions in AlFu MOF were substituted by fluoride. 0.75 g/l AlFu MOF was good enough for complete removal of 30 mg/l fluoride concentration in feed solution. The maximum adsorption capacity for fluoride was 600, 550, 504 and 431 mg/g, respectively, at 293, 303, 313 and 333 K.

  2. PRODUCTION OF THORIUM FLUORIDE

    Science.gov (United States)

    Zachariasen, W.H.

    1959-08-11

    A process is presented for producing anhydrous thorium fluoride comprising the step of contacting a saturated aqueous solution of thorium nitrate with an aqueous solution of hydrofluoric acid having a concentration of about 45 to 50% by weight at a temperature above 70 deg C whereby anhydrous thorium fluoride precipitates.

  3. The role of boron nitride nanotube as a new chemical sensor and potential reservoir for hydrogen halides environmental pollutants

    Science.gov (United States)

    Yoosefian, Mehdi; Etminan, Nazanin; Moghani, Maryam Zeraati; Mirzaei, Samaneh; Abbasi, Shima

    2016-10-01

    Density functional theory (DFT) studies on the interaction of hydrogen halides (HX) environmental pollutants and the boron nitride nanotubes (BNNTs) have been reported. To exploit the possibility of BNNTs as gas sensors, the adsorption of hydrogen fluoride (HF), hydrogen chloride (HCl) and hydrogen bromide (HBr) on the side wall of armchair (5,5) boron nitride nanotubes have been investigated. B3LYP/6-31G (d) level were used to analyze the structural and electronic properties of investigate sensor. The adsorption process were interpreted by highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO), quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO) and molecular electrostatic potential (MEP) analysis. Topological parameters of bond critical points have been used to calculate as measure of hydrogen bond (HB) strength. Stronger binding energy, larger charge transfer and charge density illustrate that HF gas possesses chemisorbed adsorption process. The obtained results also show the strongest HB in HF/BNNT complex. We expect that results could provide helpful information for the design of new BNNTs based sensing devices.

  4. Growth kinetics of calcium fluoride at high supersaturation in a fluidized bed reactor.

    Science.gov (United States)

    Jiang, K; Zhou, K G; Yang, Y C; Du, H

    2014-01-01

    Crystallization process in a fluidized bed reactor (FBR) has been regarded as an environmentally friendly technology for the removal and recovery of fluoride from industrial wastewater. The growth kinetics of calcium fluoride at high supersaturation was studied for design, control, and operation of an FBR. The main variables, including supersaturation, superficial velocity, pH value, and particle size of seed that influenced the crystal growth were investigated. Then, a growth model was used to predict the linear growth rate of calcium fluoride at a high influent concentration of fluoride. The pressure difference in the FBR was used as a feature to characterize the growth rate of calcium fluoride. The aggregation and adsorption between seeds and fine particles were proven to be a possible mechanism for growth of calcium fluoride.

  5. Fluoride varnishes and enamel caries

    NARCIS (Netherlands)

    Bruyn, Hugo de

    1987-01-01

    Topical fluoride applications have the aim of increasing the fluoride uptake in enamel and consequently reducing caries. In the early ‘60s fluoride varnishes were introduced because they had a long contact period with the enamel which resulted in a higher fluoride uptake than from other topical appl

  6. Fluoride varnishes and enamel caries

    NARCIS (Netherlands)

    Bruyn, Hugo de

    1987-01-01

    Topical fluoride applications have the aim of increasing the fluoride uptake in enamel and consequently reducing caries. In the early ‘60s fluoride varnishes were introduced because they had a long contact period with the enamel which resulted in a higher fluoride uptake than from other topical

  7. Fluoride complexation of element 104, rutherfordium.

    Science.gov (United States)

    Haba, Hiromitsu; Tsukada, Kazuaki; Asai, Masato; Toyoshima, Atsushi; Akiyama, Kazuhiko; Nishinaka, Ichiro; Hirata, Masaru; Yaita, Tsuyoshi; Ichikawa, Shin-Ichi; Nagame, Yuichiro; Yasuda, Ken-Ichiro; Miyamoto, Yutaka; Kaneko, Tetsuya; Goto, Shin-Ichi; Ono, Sawako; Hirai, Toshiyuki; Kudo, Hisaaki; Shigekawa, Mitsuru; Shinohara, Atsushi; Oura, Yasuji; Nakahara, Hiromichi; Sueki, Keisuke; Kikunaga, Hidetoshi; Kinoshita, Norikazu; Tsuruga, Naoya; Yokoyama, Akihiko; Sakama, Minoru; Enomoto, Shuich; Schädel, Matthias; Brüchle, Willy; Kratz, Jens V

    2004-04-28

    Fluoride complexation of element 104, rutherfordium (Rf), produced in the 248Cm(18O,5n)261Rf reaction has been studied by anion-exchange chromatography on an atom-at-a-time scale. The anion-exchange chromatographic behavior of Rf was investigated in 1.9-13.9 M hydrofluoric acid together with those of the group-4 elements Zr and Hf produced in the 18O-induced reactions on Ge and Gd targets, respectively. It was found that the adsorption behavior of Rf on anion-exchange resin is quite different from those of Zr and Hf, suggesting the influence of relativistic effects on the fluoride complexation of Rf.

  8. Batch and Column Operations for the Removal of Fluoride from Aqueous Solution Using Bottom Ash

    Directory of Open Access Journals (Sweden)

    S.T. Ramesh

    2012-06-01

    Full Text Available Millions of people rely on drinking water that contains excess fluoride. In fluoride endemic areas, especially small communities with staggered habitat, defluoridation of potable water supply is still a problem. In this study, adsorption potential of bottom ash was investigated for defluoridation of drinking water using batch and continuous fixed bed column studies. Batch sorptive defluoridation conducted under experimental conditions such as pH, temperature, particle size, agitation time and dosage. Adsorption isotherms have been modeled by Langmuir and Freundlich isotherms. The fluoride sorption capacity at breakthrough point for bottom ash was greatly influenced by bed depth. The results were then analyzed using the Bed Depth Service Time (BDST Model and various performance parameters like Adsorption Capacity, Critical Bed Depth, and Adsorption Rate Constant were evaluated. With the observed data Thomas model and Yoon Nelson Model fitted well and constants are found.DOI: http://dx.doi.org/10.5755/j01.erem.60.2.1396

  9. A hybrid approach for treating fluorided water and biogeophysical monitoring of treatment processes

    Science.gov (United States)

    Singh, K. P.

    2016-12-01

    A laboratory experiment has been conducted for investigating the possibility of development of novel techniques for treating fluoride contamination and monitoring of physico-chemical alterations caused by biogeochemical processes in the media. In the present study, high adsorption capacity and ion-exchange property of natural zeolites have been utilized in treating fluoride contamination. The preset goals are achieved by designing and constructing experimental setup consisting of three columns, first one is filled with 450 ppm fluorided water prepared by dissolving sodium fluoride in deionized water, the second is filled with zeolite and fluorided water, and the third is filled with zeolite, fluorided water, sodium lactate and the bacterial seed. The first and the second columns were poisoned with sodium azide for preventing the growth of microorganisms. The self-potential (SP) signals associated with physico-chemical alterations in natural zeolite induced by biogeochemical processes are measured by using Cu-CuSO4 gel electrodes. Liquid-phase analysis of samples from column two and three show the reduced concentrations of fluoride and aluminum and it indicates the possibility of precipitation of insoluble aluminum fluoride. This is further confirmed by the presence of fluoride and aluminum in the solid samples as detected by energy dispersive X-ray analysis. The distinct SP of the order of -50 mV and 200 mV have been associated with biostimulated fluoride remediation and geochemical fluoride remediation processes respectively. Thus, there is a possibility of non-invasive monitoring of fluoride remediation processes driven by both microbes and chemical processes. It is found that after thirty-day nitrate and sulfate is introduced in column two due chemical interaction between water and natural zeolite. Furthermore, this study demonstrates that a hybrid approach, a combination of ion exchange and adsorption properties of natural zeolite and the bioremediation is more

  10. Studies on fluoride complexing of hexavalent actinides using a fluoride ion selective electrode

    Energy Technology Data Exchange (ETDEWEB)

    Sawant, R.M.; Chaudhuri, N.K.; Rizvi, G.H.; Patil, S.K.

    1985-08-01

    Complex formation between actinide(VI) and fluoride ions in aqueous solutions was investigated using a fluoride ion selective electrode (F-ISE). As fairly high acidity used to suppress hydrolysis of the actinide(VI) ions, significant liquid junction potentials (Esub(j)) existed in the system. An iterative procedure was developed for computing free hydrogen ion concentration (Hsup(+)) as it could not be measured directly, using data obtained with F-ISE. Esub(j) values were estimated from known (Hsup(+)) and the stability constants of fluoride complexes of actinide(VI) ions were calculated following King and Gallagher's method using a computer program. The stability constants were found to follow the order U(VI) > Np(VI) > Pu(VI). (author). 18 refs.; 3 figs.; 9 tables.

  11. FORMATION OF PHOSPHATE-CONTAINING CALCIUM-FLUORIDE AT THE EXPENSE OF ENAMEL, HYDROXYAPATITE AND FLUORAPATITE

    NARCIS (Netherlands)

    CHRISTOFFERSEN, J; CHRISTOFFERSEN, MR; ARENDS, J; LEONARDSEN, ES

    1995-01-01

    During the caries process complex reactions involving calcium, phosphate, hydrogen and fluoride ions as main species take place. In this study the precipitation and dissolution reactions occurring in suspensions of enamel, hydroxyapatite (HAP) and fluorapatite (FAP) on addition of fluoride were inve

  12. A receptor incorporating OH, NH and CH binding motifs for a fluoride selective chemosensor.

    Science.gov (United States)

    Xu, Liang; Li, Yongjun; Yu, Yanwen; Liu, Taifeng; Cheng, Songhua; Liu, Huibiao; Li, Yuliang

    2012-06-14

    An anion receptor combined different types of hydrogen bond donors such as OH, NH and CH groups has been synthesized. By rotation of the sub methyl group, this receptor showed evident (1)H NMR response to both fluoride and sulfate, while colorimetric and fluorescent responses were only observed in the presence of fluoride.

  13. FORMATION OF PHOSPHATE-CONTAINING CALCIUM-FLUORIDE AT THE EXPENSE OF ENAMEL, HYDROXYAPATITE AND FLUORAPATITE

    NARCIS (Netherlands)

    CHRISTOFFERSEN, J; CHRISTOFFERSEN, MR; ARENDS, J; LEONARDSEN, ES

    1995-01-01

    During the caries process complex reactions involving calcium, phosphate, hydrogen and fluoride ions as main species take place. In this study the precipitation and dissolution reactions occurring in suspensions of enamel, hydroxyapatite (HAP) and fluorapatite (FAP) on addition of fluoride were

  14. Salt fluoridation and oral health

    OpenAIRE

    Thomas M. Marthaler

    2013-01-01

    The aim of this paper is to make known the potential of fluoridated salt in community oral health programs, particularly in South Eastern Europe. Since 1922, the addition of iodine to salt has been successful in Switzerland. Goiter is virtually extinct. By 1945, the cariesprotective effect of fluorides was well established. Based on the success of water fluoridation, a gynecologist started adding of fluoride to salt. The sale of fluoridated salt began in 1956 in the Swiss Canton of Zurich,...

  15. The cariostatic mechanisms of fluoride

    OpenAIRE

    Kata Rošin-Grget; Kristina Peroš; Ivana Šutej; Krešimir Bašić

    2013-01-01

    This article discusses the possible cariostatic mechanisms of the action of fluoride. In the past, fluoride inhibition of caries was ascribed to reduced solubility of enamel due to incorporation of fluoride (F–) into the enamel minerals. The present evidence from clinical and laboratory studies suggests that the caries-preventive mode of action of fluoride is mainly topical. There is convincing evidence that fluoride has a major effect on demineralisation and remineralisation of dental hard t...

  16. Fluoride bioaccumulation by hydroponic cultures of camellia (Camellia japonica spp.) and sugar cane (Saccharum officinarum spp.).

    Science.gov (United States)

    Camarena-Rangel, Nancy; Rojas Velázquez, Angel Natanael; Santos-Díaz, María del Socorro

    2015-10-01

    The ability of hydroponic cultures of camellia and sugar cane adult plants to remove fluoride was investigated. Plants were grown in a 50% Steiner nutrient solution. After an adaptation period to hydroponic conditions, plants were exposed to different fluoride concentrations (0, 2.5, 5 and 10 mg L(-1)). Fluoride concentration in the culture medium and in tissues was measured. In sugar cane, fluoride was mainly located in roots, with 86% of it absorbed and 14% adsorbed. Sugar cane plants removed 1000-1200 mg fluoride kg(-1) dry weight. In camellia plants the highest fluoride concentration was found in leaf. Roots accumulated fluoride mainly through absorption, which was 2-5 times higher than adsorption. At the end of the experiment, fluoride accumulation in camellia plants was 1000-1400 mgk g(-1) dry weight. Estimated concentration factors revealed that fluoride bioaccumulation is 74-221-fold in camellia plants and 100-500-fold in sugar cane plants. Thus, the latter appear as a suitable candidate for removing fluoride from water due to their bioaccumulation capacity and vigorous growth rate; therefore, sugar cane might be used for phytoremediation. Copyright © 2015 Elsevier Ltd. All rights reserved.

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

    Science.gov (United States)

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

    2016-10-01

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

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

    Science.gov (United States)

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

    2016-01-01

    Adsorption of typical pharmaceuticals and personal care products (PPCPs) (such as naproxen, ibuprofen and oxybenzone) from aqueous solutions was studied by using the highly porous metal-organic framework (MOF) MIL-101 with and without functionalization. Adsorption results showed that MIL-101s with H-donor functional groups such as –OH and –NH2 were very effective for naproxen adsorption, despite a decrease in porosity, probably because of H-bonding between O atoms on naproxen and H atoms on the adsorbent. For this reason, MIL-101 with two functional groups capable of H-bonding (MIL-101-(OH)2) exhibited remarkable adsorption capacity based on adsorbent surface area. The favorable contributions of –OH and –(OH)2 on MIL-101 in the increased adsorption of ibuprofen and oxybenzone (especially based on porosity) confirmed again the importance of H-bonding mechanism. The adsorbent with the highest adsorption capacity, MIL-101-OH, was very competitive when compared with carbonaceous materials, mesoporous materials, and pristine MIL-101. Moreover, the MIL-101-OH could be recycled several times by simply washing with ethanol, suggesting potential application in the adsorptive removal of PPCPs from water. PMID:27695005

  19. Trends in water monomer adsorption and dissociation on flat insulating surfaces.

    Science.gov (United States)

    Hu, Xiao Liang; Carrasco, Javier; Klimeš, Jiří; Michaelides, Angelos

    2011-07-21

    The interaction of water with solid surfaces is key to a wide variety of industrial and natural processes. However, the basic principles that dictate how stable and in which state (intact or dissociated) water will be on a given surface are not fully understood. Towards this end, we have used density functional theory to examine water monomer adsorption on the (001) surfaces of a broad range of alkaline earth oxides, alkaline earth sulfides, alkali fluorides, and alkali chlorides. Some interesting general conclusions are arrived at: (i) on all the surfaces considered only a few specific adsorption structures are favoured; (ii) water becomes more stable upon descending the oxide and fluoride series but does not vary much upon going down the chloride and sulfide series; (iii) water is stabilised both by an increase in the lattice constant, which facilitates hydrogen bonding to the substrate, and by the flexibility of the substrate. These are also factors that favour water dissociation. We hope that this study is of some value in better understanding the surface science of water in general, and in assisting in the interpretation and design of future experiments.

  20. Urinary fluoride excretion after application of fluoride varnish and use of fluoride toothpaste in young children

    DEFF Research Database (Denmark)

    Lockner, Frida; Twetman, Svante; Stecksén-Blicks, Christina

    2017-01-01

    the levels with and without parallel use of fluoride toothpaste. DESIGN: Fifteen healthy children were enrolled to a randomized crossover trial that was performed in two parts: Part I with twice-daily tooth brushing with fluoride toothpaste and Part II with twice-daily brushing with a non-fluoride toothpaste......: There was a statistically significant increase in the 6-h fluoride excretion after application of both experimental varnishes, with and without parallel use of fluoride toothpaste (P toothpaste was used, the mean fluoride excretion was 0.20 mg/6 h after application of Duraphat and 0.29 mg/6 h...... after application of Profluorid Varnish (P = 0.18). CONCLUSIONS: Topical applications of 0.1 mL of fluoride varnish significantly increased the 6-h fluoride excretion. As some individuals displayed excretion levels exceeding the optimal fluoride exposure, a restricted use of fluoride toothpaste...

  1. High yield combustion synthesis of nanomagnesia and its application for fluoride removal.

    Science.gov (United States)

    Maliyekkal, Shihabudheen M; Anshup; Antony, K R; Pradeep, T

    2010-04-15

    We describe a novel combustion synthesis for the preparation of Nanomagnesia (NM) and its application in water purification. The synthesis is based on the self-propagated combustion of the magnesium nitrate trapped in cellulose fibers. Various characterization studies confirmed that NM formed is crystalline with high phase purity, and the particle size varied in the range of 3-7nm. The fluoride scavenging potential of this material was tested as a function of pH, contact time and adsorbent dose. The result showed that fluoride adsorption by NM is highly favorable and the capacity does not vary in the pH range usually encountered in groundwater. The effects of various co-existing ions usually found in drinking water, on fluoride removal were also investigated. Phosphate was the greatest competitor for fluoride followed by bicarbonate. The presence of other ions studied did not affect the fluoride adsorption capacity of NM significantly. The adsorption kinetics followed pseudo-second-order equation and the equilibrium data are well predicted by Frendlich equation. Our experimental evidence shows that fluoride removal happened through isomorphic substitution of fluoride in brucite. A batch household defluoridation unit was developed using precipitation-sedimentation-filtration techniques, addressing the problems of high fluoride concentration as well as the problem of alkaline pH of the magnesia treated water. The method of synthesis reported here is advantageous from the perspectives of small size of the nanoparticle, cost-effective recovery of the material and improvement in the fluoride adsorption capacity. Copyright 2010 Elsevier B.V. All rights reserved.

  2. Use of chemically activated cotton nut shell carbon for the removal of fluoride contaminated drinking water:Kinetics evaluation☆

    Institute of Scientific and Technical Information of China (English)

    Rajan Mariappan; Raj Vairamuthu; Alagumuthu GanapathY

    2015-01-01

    Chemically activated cotton nut shell carbons (CTNSCs) were prepared by different chemicals and they were used for the removal of fluoride from aqueous solution. Effects of adsorption time, adsorbent dose, pH of the solution, initial concentration of fluoride, and temperature of the solution were studied with equilibrium, ther-modynamics and kinetics of the adsorption process by various CTNSC adsorbents. It showed that the chemical y activated CTNSCs can effectively remove fluoride from the solution. The adsorption equilibrium data correlate well with the Freundlich isotherm model. The adsorption of fluoride by the chemical y activated CTNSC is spon-taneous and endothermic in nature. The pseudo first order, pseudo second order and intra particle diffusion kinetic models were applied to test the experimental data. The pseudo second order kinetic model provided a better correlation of the experimental data in comparison with the pseudo-first-order and intra particle diffusion models. A mechanism of fluoride adsorption associating chemisorption and physisorption processes is presented allowing the discussion of the variations in adsorption behavior between these materials in terms of specific surface area and porosity. These data suggest that chemically activated CTNSCs are promising materials for fluoride sorption.

  3. Fluoridation: strategies for success.

    Science.gov (United States)

    Isman, R

    1981-07-01

    Of 19 referenda on community water fluoridation held in the first six months of 1980, 17 were defeated. Among the postulated reasons are a growing distrust of government and the health establishment. The public remains largely ignorant of the purpose and benefits of fluoridation. The emotionalism surrounding the issue has made it difficult to generate public support outside of the health professions. Opponents have also learned to fight fluoridation with increasingly sophisticated techniques. Some of the strategies used in recent successful campaigns in Oakland, California, and Portland, Oregon are described; recommendations that can be applied to communities considering fluoridation include careful wording of ballot measures so they are unequivocally clear and simple; timing ballot measures with elections likely to draw the largest voter turnout; broadening the base of political and financial support; using a figurehead if possible; and making maximum use of the media.

  4. Toxic fluoride gas emissions from lithium-ion battery fires.

    Science.gov (United States)

    Larsson, Fredrik; Andersson, Petra; Blomqvist, Per; Mellander, Bengt-Erik

    2017-08-30

    Lithium-ion battery fires generate intense heat and considerable amounts of gas and smoke. Although the emission of toxic gases can be a larger threat than the heat, the knowledge of such emissions is limited. This paper presents quantitative measurements of heat release and fluoride gas emissions during battery fires for seven different types of commercial lithium-ion batteries. The results have been validated using two independent measurement techniques and show that large amounts of hydrogen fluoride (HF) may be generated, ranging between 20 and 200 mg/Wh of nominal battery energy capacity. In addition, 15-22 mg/Wh of another potentially toxic gas, phosphoryl fluoride (POF3), was measured in some of the fire tests. Gas emissions when using water mist as extinguishing agent were also investigated. Fluoride gas emission can pose a serious toxic threat and the results are crucial findings for risk assessment and management, especially for large Li-ion battery packs.

  5. Synthesis, characterization, and evaluation of simple aluminum-based adsorbents for fluoride removal from drinking water.

    Science.gov (United States)

    Du, Junyi; Sabatini, David A; Butler, Elizabeth C

    2014-04-01

    Simple aluminum (hydr)oxides and layered double hydroxides were synthesized using common chemicals and equipment by varying synthesis temperature, concentrations of extra sulfate and citrate, and metal oxide amendments. Aluminum (hydr)oxide samples were aged at either 25 or 200°C during synthesis and, in some cases, calcined at 600 °C. Despite yielding increased crystallinity and mineral phase changes, higher temperatures had a generally negative effect on fluoride adsorption. Addition of extra sulfate during synthesis of aluminum (hydr)oxides led to significantly higher fluoride adsorption capacity compared to aluminum (hydr)oxides prepared with extra citrate or no extra ligands. X-ray diffraction results suggest that extra sulfate led to the formation of both pseudoboehmite (γ-AlOOH) and basaluminite (Al4SO4(OH)10⋅4H2O) at 200 °C; energy dispersive X-ray spectroscopy confirmed the presence of sulfur in this solid. Treatment of aluminum (hydr)oxides with magnesium, manganese, and iron oxides did not significantly impact fluoride adsorption. While layered double hydroxides exhibited high maximum fluoride adsorption capacities, their adsorption capacities at dissolved fluoride concentrations close to the World Health Organization drinking water guideline of 1.5 mg L(-1) were much lower than those for the aluminum (hydr)oxides.

  6. Water Fluoridation Statistics - Percent of PWS population receiving fluoridated water

    Data.gov (United States)

    U.S. Department of Health & Human Services — 2000-2014. Water Fluoridation Statistics is a biennial report of the percentage and number of people receiving fluoridated water from 2000 through 2014, originally...

  7. Water Fluoridation Statistics - Percent of PWS population receiving fluoridated water

    Data.gov (United States)

    U.S. Department of Health & Human Services — 2000-2014 Water Fluoridation Statistics is a biennial report of the percentage and number of people receiving fluoridated water from 2000 through 2014, originally...

  8. Water Fluoridation Statistics - Percent of PWS population receiving fluoridated water

    Data.gov (United States)

    U.S. Department of Health & Human Services — 2000-2014. Water Fluoridation Statistics is a biennial report of the percentage and number of people receiving fluoridated water from 2000 through 2014, originally...

  9. Permeability and fluoride release of lining materials containing amine fluorides.

    Science.gov (United States)

    Nordbö, H; Eriksen, H M

    1976-11-01

    The addition of amine fluorides to a copal recin (Copalite) and a chlorine caoutchouc varnish (Pergut S-40) has been studied. The permeability of Copalite films was only slightly increased whereas the excellent film-forming qualities of Pergut S-40 were destroyed by the addition of fluorides. A high fluoride release was found initially from test films of the materials but within 2-3 weeks a decrease to very low fluoride levels was observed.

  10. Removal of fluoride from drinking water using modified ultrafine tea powder processed using a ball-mill

    Science.gov (United States)

    Cai, Huimei; Xu, Lingyun; Chen, Guijie; Peng, Chuanyi; Ke, Fei; Liu, Zhengquan; Li, Daxiang; Zhang, Zhengzhu; Wan, Xiaochun

    2016-07-01

    A low-cost and highly efficient biosorbent was prepared by loading zirconium(IV) onto ball-milled, ultrafine tea powder (UTP-Zr) for removal of fluoride from drinking water. To evaluate the fluoride adsorption capacity of UTP-Zr over a wide range of conditions, the biosorbent dosage, contact time, initial pH, initial fluoride concentration and presence of other ions were varied. UTP-Zr performed well over the considerably wide pH range of 3-10. The residual concentration of Zr in the treated water was below the limit of detection (0.01 mg/L). Fluoride adsorption by the UTP-Zr biosorbent followed the Langmuir model, with a maximum adsorption capacity of 12.43 mgF/g at room temperature. The fluoride adsorption kinetics fit the pseudo-second-order kinetic model. The synthesized biosorbent was characterized by BET, SEM, EDS, XRD and XPS to reveal how UTP-Zr interacts with fluoride. Results from this study demonstrated that UTP-based biosorbents will be useful and safe for the removal of fluoride from drinking water.

  11. A comparative study between all-electron scalar relativistic calculation and all-electron calculation on the adsorption of hydrogen molecule onto small gold clusters

    Indian Academy of Sciences (India)

    Xiang-Jun Kuang; Xin-Qiang Wang; Gao-Bin Liu

    2013-03-01

    A comparative study between all-electron relativistic (AER) calculation and all-electron (AE) calculation on the H2 molecule adsorption onto small gold clusters has been performed. Compared with the corresponding AuH2 cluster obtained by AE method, the AuH2 cluster obtained by AER method has much shorter Au-H bond-length, much longer H-H distance, larger binding energy and adsorption energy, higher vertical ionization potentials (VIP), greater charge transfer, higher vibrational frequency of Au-H mode and lower vibrational frequency of H-H mode. The delocalization of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for AuH2 cluster obtained by AER method is obvious. All these characteristics suggest that the scalar relativistic effect might strengthen the Au-H bond and weaken the H-H bond. It is believed that the scalar relativistic effect is favourable to the H2 molecule adsorption onto small gold cluster and the reactivity enhancement of H2 molecule. It may be one of the reasons why the dissociative adsorptions take place in some AuH2 clusters. With increasing size of AuH2 clusters, the influence of scalar relativistic effect becomes more significant. Some further studies focused on the influence of scalar relativistic effect on the adsorption behaviour of other small molecules onto gold clusters are necessary in the future.

  12. Urinary fluoride excretion after application of fluoride varnish and use of fluoride toothpaste in young children.

    Science.gov (United States)

    Lockner, Frida; Twetman, Svante; Stecksén-Blicks, Christina

    2017-01-20

    The efficacy and safety of combined use of topical fluoride products are essential issues that must be monitored. To assess urinary excretion of fluoride after application of two different dental varnishes containing 2.26% fluoride in 3- to 4-year-old children and to compare the levels with and without parallel use of fluoride toothpaste. Fifteen healthy children were enrolled to a randomized crossover trial that was performed in two parts: Part I with twice-daily tooth brushing with fluoride toothpaste and Part II with twice-daily brushing with a non-fluoride toothpaste. After a 1-week run-in period, 0.1 mL of the two fluoride varnishes (Duraphat and Profluorid Varnish) was topically applied in a randomized order. Baseline and experimental urine was collected during 6-h periods. The fluoride content was determined with an ion-sensitive electrode. There was a statistically significant increase in the 6-h fluoride excretion after application of both experimental varnishes, with and without parallel use of fluoride toothpaste (P fluoridated toothpaste was used, the mean fluoride excretion was 0.20 mg/6 h after application of Duraphat and 0.29 mg/6 h after application of Profluorid Varnish (P = 0.18). Topical applications of 0.1 mL of fluoride varnish significantly increased the 6-h fluoride excretion. As some individuals displayed excretion levels exceeding the optimal fluoride exposure, a restricted use of fluoride toothpaste in connection with the varnish applications would decrease fluoride exposure. © 2017 BSPD, IAPD and John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  13. Removal of fluoride from drinking water using modified ultrafine tea powder processed using a ball-mill

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Huimei; Xu, Lingyun; Chen, Guijie; Peng, Chuanyi [School of Tea & Food Science and Technology, Anhui Agricultural University/State Key Laboratory of Tea Plant Biology and Utilization, Anhui Agricultural University, Hefei 230036, Anhui (China); Ke, Fei [School of Tea & Food Science and Technology, Anhui Agricultural University/State Key Laboratory of Tea Plant Biology and Utilization, Anhui Agricultural University, Hefei 230036, Anhui (China); School of Science, Anhui Agricultural University, Hefei 230036 (China); Liu, Zhengquan; Li, Daxiang; Zhang, Zhengzhu [School of Tea & Food Science and Technology, Anhui Agricultural University/State Key Laboratory of Tea Plant Biology and Utilization, Anhui Agricultural University, Hefei 230036, Anhui (China); Wan, Xiaochun, E-mail: xcwan@ahau.edu.cn [School of Tea & Food Science and Technology, Anhui Agricultural University/State Key Laboratory of Tea Plant Biology and Utilization, Anhui Agricultural University, Hefei 230036, Anhui (China)

    2016-07-01

    Highlights: • Ultrafine tea powder (UTP) was prepared by ball-milling. • A novel and high efficient biosorbent from ultrafine tea powder (UTP) for the removal of fluoride from drinking water was prepared. • Loaded ultrafine tea powder adsorbed more fluoride adsorption than loaded tea waste. • UTP-Zr performed well over a considerably wide pH range, from 3.0 to 10.0. • UTP-Zr retains Zr metal ion during defluoridation, limiting secondary pollution. - Abstract: A low-cost and highly efficient biosorbent was prepared by loading zirconium(IV) onto ball-milled, ultrafine tea powder (UTP-Zr) for removal of fluoride from drinking water. To evaluate the fluoride adsorption capacity of UTP-Zr over a wide range of conditions, the biosorbent dosage, contact time, initial pH, initial fluoride concentration and presence of other ions were varied. UTP-Zr performed well over the considerably wide pH range of 3–10. The residual concentration of Zr in the treated water was below the limit of detection (0.01 mg/L). Fluoride adsorption by the UTP-Zr biosorbent followed the Langmuir model, with a maximum adsorption capacity of 12.43 mgF/g at room temperature. The fluoride adsorption kinetics fit the pseudo-second-order kinetic model. The synthesized biosorbent was characterized by BET, SEM, EDS, XRD and XPS to reveal how UTP-Zr interacts with fluoride. Results from this study demonstrated that UTP-based biosorbents will be useful and safe for the removal of fluoride from drinking water.

  14. Removal of fluoride and uranium by nanofiltration and reverse osmosis: a review.

    Science.gov (United States)

    Shen, Junjie; Schäfer, Andrea

    2014-12-01

    Inorganic contamination in drinking water, especially fluoride and uranium, has been recognized as a worldwide problem imposing a serious threat to human health. Among several treatment technologies applied for fluoride and uranium removal, nanofiltration (NF) and reverse osmosis (RO) have been studied extensively and proven to offer satisfactory results with high selectivity. In this review, a comprehensive summary and critical analysis of previous NF and RO applications on fluoride and uranium removal is presented. Fluoride retention is generally governed by size exclusion and charge interaction, while uranium retention is strongly affected by the speciation of uranium and size exclusion usually plays a predominant role for all species. Adsorption on the membrane occurs as some uranium species interact with membrane functional groups. The influence of operating conditions (pressure, crossflow velocity), water quality (concentration, solution pH), solute–solute interactions, membrane characteristics and membrane fouling on fluoride and uranium retention is critically reviewed.

  15. Adsorption in air treatment; Adsorption en traitement de l'air

    Energy Technology Data Exchange (ETDEWEB)

    Le Cloirec, P. [Ecole des Mines de Nantes, Dept. Systemes Energetiques et Environnement, 44 - Nantes (France)

    2003-01-01

    The aim of this article is to present the concepts and technologies of adsorption in air treatment. The following points are more particularly developed: 1 - approach of mechanisms: gas-solid transfer, equilibrium equations, multi-composed adsorption, adsorption influencing parameters, adsorption-desorption capacities and energies, specific case of hydrogen sulfide, the case of ketones; 2 - adsorbents implemented; 3 - adsorption and dynamical adsorber: flow and pressure drop in a porous medium, breakthrough curves, adsorption capacities, modeling of breakthrough curves; 4 - implementation of adsorber: models, dimensioning and practical operating data, process safety; 5 - regeneration of activated charcoals: reactivation, in-situ thermal regeneration. (J.S.)

  16. Fluoride Sorption Efficiency of Vermiculite Functionalised with Cationic Surfactant: Isotherm and Kinetics

    Directory of Open Access Journals (Sweden)

    Tayo Oladipo Ologundudu

    2016-09-01

    Full Text Available Groundwater is a major source of water, especially in rural communities. The presence of excess fluoride in groundwater has been a health concern for many decades because it causes fluorosis. The persistence of this problem led to the development of several approaches for reducing fluoride in groundwater to ≤1.5 mg/L, which is the World Health Organization’s (WHO permissible limit. Despite recorded success in fluoride reduction, drawbacks such as cost and efficiency have remained apparent, thus necessitating further research on defluoridation. This paper aims at assessing the defluoridation capacity of a clay mineral, vermiculite, when modified with the cationic surfactant hexadecyltrimethylammonium bromide. The effects of experimental parameters such as pH, agitation time, mass of adsorbent, and temperature were examined to determine the most favourable adsorption conditions. Using batch technique, the results showed a fluoride sorption of 51% from an 8 mg/L fluoride solution. The adsorption conformed more to Freundlich than Langmuir isotherm with an adsorption capacity of 2.36 mg/g, while the kinetics conformed to a pseudo-second-order reaction. pH emerged as the most influential factor in optimisation. The findings of this study indicated that modified vermiculite could be efficient in reducing fluoride in groundwater to more tolerable limits, but requires adequate pH control.

  17. Fluoride retention by kaolin clay

    DEFF Research Database (Denmark)

    Kau, P. M. H.; Smith, D. W.; Binning, Philip John

    1997-01-01

    To evaluate the potential effectiveness of kaolin clay liners in storage of fluoride contaminated waste, an experimental study of the sorption and desorption behaviour of fluoride in kaolin clay was conducted. The degree of fluoride sorption by kaolin was found to depend on solution p...

  18. Fluoride Rinses, Gels and Foams

    DEFF Research Database (Denmark)

    Twetman, Svante; Keller, Mette K

    2016-01-01

    AIM: The aim of this conference paper was to systematically review the quality of evidence and summarize the findings of clinical trials published after 2002 using fluoride mouth rinses, fluoride gels or foams for the prevention of dental caries. METHODS: Relevant papers were selected after an el...... brushing with fluoride toothpaste....

  19. Fluoride resistance in Streptococcus mutans

    NARCIS (Netherlands)

    Liao, Ying

    2017-01-01

    Fluoride has been used as the most effective anti-caries agent for over five decades. It functions not only on the dental hard tissues, but also as an antimicrobial agent. It is known that oral bacteria are able to develop resistance to fluoride, which may affect the effectiveness of fluoride in

  20. Heavy Metal Fluoride Glasses.

    Science.gov (United States)

    1987-04-01

    i 2N E ihhhhh1112h MEmhhhhEEEohhhhE I.’....momo 111111111’-20 LA ’Ll2. AFWL-TR-86-37 AFWL-TR- 86-37 oT C ,l C ’-’ N HEAVY METAL FLUORIDE GLASSES 0nI...Secwrit CkasmfcationJ HEAVY METAL FLUORIDE GLASSES 12. PERSONAL AUTHOR(S) Reisfield, Renata; and Eyal, Mrek 13. TYPE OF REPORT 113b. TIME COVERED 114...glasses containing about 50 mole% of ZrF4 [which can be replaced by HfF 4 or TIF 4 (Refs. 1-3) or heavy metal fluorides based on PbF2 and on 3d-group

  1. Water defluoridation by hydrotalcite and takovite and subsequent formation of new fluoride-bearing phases.

    Science.gov (United States)

    Guo, Qinghai; Guo, Qingshan

    2013-01-01

    Hydrotalcite, takovite and their calcination products were used to remove fluoride from water at various molar ratios of initial fluoride to solid (F(initial):hydrotalcite or F(initial):takovite) ranging from 0.1 to 2.0, and their theoretical fluoride uptake limit. X-Ray powder diffraction and 19F magic-angle spinning nuclear magnetic resonance spectra were used to characterize the solid samples and to investigate the fluoride removal mechanisms. Water defluoridation by uncalcined and calcined hydrotalcite attributes mainly to the intercalation of F- into their interlayers and adsorption of F- onto their external surfaces. The fluoride removal percent of calcined hydrotalcite are higher than those of uncalcined hydrotalcite at F(initial):hydrotalcite ratios varying between 0.1 and 1.5, whereas the situation is the reverse at a ratio of 2.0 in the 30 d sorption runs. It was induced by the precipitation of fluoride-bearing nordstrandite and sellaite during a long contact of high concentration fluoride solution with uncalcined hydrotalcite. In contrast, the sorption of fluoride by uncalcined and calcined takovite occurs predominantly on their external surfaces. Fluoride-bearing gibbsite or nordstrandite and NiF2 were formed as the fluoride solutions were treated by uncalcined takovite in the 30 d runs, which enhanced its defluoridation effect. The fluoride removal efficiency of calcined takovite is much lower than uncalcined takovite and calcined hydrotalcite, because the expected restoration of original layered structure of takovite did not happen during the reaction of calcined takovite with the fluoride solution.

  2. Relationships of human plasma fluoride and bone fluoride to age

    Energy Technology Data Exchange (ETDEWEB)

    Parkins, F.M.; Tinanoff, N.; Moutinho, M.; Anstey, M.B.; Waziri, M.H.

    1976-04-01

    There is evidence that fluoride levels in plasma correlate with the fluoride content in bones. The authors determined whether or not fluoride in plasma and bones might correlate with age. In 41 in-patients at the University Hospital, Iowa City, 36 of whom had been residing in fluoridated communities plasma fluoride was determined in the fasting stage by the fluoride ion selective electrode. The teeth of these children were compared with those of a neighboring city where the natural fluoride content in drinking water was 0.1 ppm. For the second sampling 42 months following the beginning of the program only 10 and 11 year old children - who had been 6 and 7 years old at the beginning of the experiment - were selected. Twenty-five boys and girls in each group were compared with a similar group of children as controls. After 28 months (approximately 33 rinsing with sodium fluoride solution) the DMF index in the fluoride-treated children was 18.4% less than in the controls. In the second group among 10 and 11 year old children after 42 months with 55 rinsings the difference was 35.0%. The author acknowledged that factors other than applications of sodium fluoride may have contributed to the prevention of caries in the fluoride-treated groups.

  3. Fluoride release from fluoride varnishes under acidic conditions.

    Science.gov (United States)

    Lippert, F

    2014-01-01

    The aim was to investigate the in vitro fluoride release from fluoride varnishes under acidic conditions. Poly(methyl methacrylate) blocks (Perspex, n=3 per group) were painted with 80 ± 5 mg fluoride varnish (n=10) and placed into artificial saliva for 30 min. Then, blocks were placed into either 1% citric acid (pH 2.27) or 0.3% citric acid (pH 3.75) solutions (n=3 per solution and varnish) for 30 min with the solutions being replaced every 5 min. Saliva and acid solutions were analyzed for fluoride content. Data were analyzed using three-way ANOVA (varnish, solution, time). The three-way interaction was significant (p>0.0001). Fluoride release and release patterns varied considerably between varnishes. Fluoride release in saliva varied by a factor of more than 10 between varnishes. Some varnishes (CavityShield, Nupro, ProFluorid, Vanish) showed higher fluoride release in saliva than during the first 5 min of acid exposure, whereas other varnishes (Acclean, Enamel-Pro, MI Varnish, Vella) showed the opposite behavior. There was little difference between acidic solutions. Fluoride release from fluoride varnishes varies considerably and also depends on the dissolution medium. Bearing in mind the limitations of laboratory research, the consumption of acidic drinks after fluoride varnish application should be avoided to optimize the benefit/risk ratio.

  4. Response of grapevines to fluoride under field conditions

    Energy Technology Data Exchange (ETDEWEB)

    Murray, F.

    1983-07-01

    Grapevines (Vitis vinifera L. cv. Shiraz) were fumigated in open-top chambers with hydrogen fluoride for 64 days at mean atmospheric fluoride concentrations of 0.17 or 0.28 ..mu..gHFm/sup -3/. Other grapevines grown under ambient conditions in the vineyard or maintained in control chambers were exposed to 0.13 or 0.05 ..mu..gHFm/sup -3/, respectively. Leaves of grapevines exposed to 0.28, 0.17, 0.13, or 0.05 ..mu..gHFm/sup -3/ accumulated up to 85, 55, 20, or 11 ..mu..gFg/sup -1/, respectively. Foliar necrosis was observed on plants exposed to 0.28 ..mu..gHFm/sup -3/, but no injury symptoms were observed at 0.17 ..mu..gHFm/sup -3/ or in control plants. Grapevines growing under ambient conditions had significantly greater mean bunch weight, peduncle weight, number of grapes per bunch, and leaf protein levels than the fumigated treatments. However, these differences may be associated with a chamber effect rather than with an effect of fluoride on grapevines. No significant differences were found between treatments for grape potential alcohol content, fruit acids, number of bunches or grapes per vine, fresh weight of grapes, or leaf chlorophyll content, despite foliar fluoride concentrations in the highest fluoride fumigation level reaching 85 ..mu..gFg/sup -1/. No evidence was found of significant fluoride accumulation in berries or canes. 26 references, 4 tables.

  5. Pore structure of SWNTs with high hydrogen storage capacity

    Institute of Scientific and Technical Information of China (English)

    杨全红; 刘畅; 刘敏; 樊彦贞; 成会明; 王茂章

    2002-01-01

    This paper reveals, by analyses of nitrogen cryo-adsorption isotherm, the energetic and structural heterogeneity of single-walled carbon nanotubes (SWNTs) which has a high hydrogen storage capacity. It was found that SWNTs had manifold pore structures and distributed surface energy. By comparison of the pore structures and energy distributions of SWNTs before and after hydrogen adsorption, it is preliminarily indicated that hydrogen adsorption occurred in micropores and mesopores with smaller diameter, and that the pores of different diameters determined different hydrogen adsorption processes and underwent different structure changes during hydrogen adsorption.

  6. Small molecule fluoride toxicity agonists.

    Science.gov (United States)

    Nelson, James W; Plummer, Mark S; Blount, Kenneth F; Ames, Tyler D; Breaker, Ronald R

    2015-04-23

    Fluoride is a ubiquitous anion that inhibits a wide variety of metabolic processes. Here, we report the identification of a series of compounds that enhance fluoride toxicity in Escherichia coli and Streptococcus mutans. These molecules were isolated by using a high-throughput screen (HTS) for compounds that increase intracellular fluoride levels as determined via a fluoride riboswitch reporter fusion construct. A series of derivatives were synthesized to examine structure-activity relationships, leading to the identification of compounds with improved activity. Thus, we demonstrate that small molecule fluoride toxicity agonists can be identified by HTS from existing chemical libraries by exploiting a natural fluoride riboswitch. In addition, our findings suggest that some molecules might be further optimized to function as binary antibacterial agents when combined with fluoride. Copyright © 2015 Elsevier Ltd. All rights reserved.

  7. Fluoride Rinses, Gels and Foams

    DEFF Research Database (Denmark)

    Twetman, Svante; Keller, Mette K

    2016-01-01

    AIM: The aim of this conference paper was to systematically review the quality of evidence and summarize the findings of clinical trials published after 2002 using fluoride mouth rinses, fluoride gels or foams for the prevention of dental caries. METHODS: Relevant papers were selected after...... an electronic search for literature published in English between 2003 and 2014. The included papers were assessed for their risk of bias and the results were narratively synthesized due to study heterogeneity. The quality of evidence was expressed according to GRADE. RESULTS: A total of 19 papers were included...... (6 on fluoride mouth rinse, 10 on fluoride gel and 3 on fluoride foam); 6 had a low risk of bias while 2 had a moderate risk. All fluoride measures appeared to be beneficial in preventing crown caries and reversing root caries, but the quality of evidence was graded as low for fluoride mouth rinse...

  8. Small Molecule Fluoride Toxicity Agonists

    Science.gov (United States)

    Nelson1, James W.; Plummer, Mark S.; Blount, Kenneth F.; Ames, Tyler D.; Breaker, Ronald R.

    2015-01-01

    SUMMARY Fluoride is a ubiquitous anion that inhibits a wide variety of metabolic processes. Here we report the identification of a series of compounds that enhance fluoride toxicity in Escherichia coli and Streptococcus mutans. These molecules were isolated by using a high-throughput screen (HTS) for compounds that increase intracellular fluoride levels as determined via a fluoride riboswitch-reporter fusion construct. A series of derivatives were synthesized to examine structure-activity relationships, leading to the identification of compounds with improved activity. Thus, we demonstrate that small molecule fluoride toxicity agonists can be identified by HTS from existing chemical libraries by exploiting a natural fluoride riboswitch. In addition, our findings suggest that some molecules might be further optimized to function as binary antibacterial agents when combined with fluoride. PMID:25910244

  9. Ion-chromatographic determination of chloride and fluoride in electrolyte from the halogen tin-plating process.

    Science.gov (United States)

    Korth, W; Ellis, J

    1984-06-01

    A simple and rapid procedure is proposed for the determination of chloride and free fluoride in tin electroplating fluid. Suppressor-column ion-chromatography is used after oxidation of hexafluorostannate(II) to hexafluorostannate(IV) with hydrogen peroxide. Concurrent determination of tin(II) and total tin then allows calculation of the concentrations of fluoride, hexafluorostannate(II) and hexafluorostannate(IV).

  10. Fluoride and Oral Health

    DEFF Research Database (Denmark)

    O'Mullane, D M; Baez, R J; Jones, S

    2016-01-01

    and strategies is noteworthy. This updated version of ‘Fluoride and Oral Health’ has adopted an evidence-based approach to its commentary on the different fl uoride vehicles and strategies and also to its recommendations. In this regard, full account is taken of the many recent systematic reviews published...

  11. How Does Fluoride Work?

    Science.gov (United States)

    ... A Movies & More Quizzes Kids' Dictionary of Medical Words En Español What Other Kids Are Reading 7 Videos: Kids Talk About ... There's fluoride in your toothpaste and even in your water. But how does it work to keep teeth ...

  12. Salt fluoridation and oral health

    Directory of Open Access Journals (Sweden)

    Thomas M. Marthaler

    2013-11-01

    Full Text Available The aim of this paper is to make known the potential of fluoridated salt in community oral health programs, particularly in South Eastern Europe. Since 1922, the addition of iodine to salt has been successful in Switzerland. Goiter is virtually extinct. By 1945, the cariesprotective effect of fluorides was well established. Based on the success of water fluoridation, a gynecologist started adding of fluoride to salt. The sale of fluoridated salt began in 1956 in the Swiss Canton of Zurich, and several other cantons followed suit. Studies initiated in the early seventies showed that fluoride, when added to salt, inhibits dental caries. The addition of fluoride to salt for human consumption was officially authorized in 1980-82. In Switzerland 85% of domestic salt consumed is fluoridated and 67% in Germany. Salt fluoridation schemes are reaching more than one hundred million in Mexico, Colombia, Peru and Cuba. The cost of salt fluoridation is very low, within 0.02 and 0.05 € per year and capita. Children and adults of the low socio-economic strata tend to have substantially more untreated caries than higher strata. Salt fluoridation is by far the cheapest method for improving oral health. Conclusions. Salt fluoridation has cariostatic potential like water fluoridation (caries reductions up to 50%. In Europe, meaningful percentages of users have been attained only in Germany (67% and Switzerland (85%. In Latin America, there are more than 100 million users, and several countries have arrived at coverage of 90 to 99%. Salt fluoridation is by far the cheapest method of caries prevention, and billions of people throughout the world could benefit from this method.

  13. Cerium fluoride nanoparticles protect cells against oxidative stress.

    Science.gov (United States)

    Shcherbakov, Alexander B; Zholobak, Nadezhda M; Baranchikov, Alexander E; Ryabova, Anastasia V; Ivanov, Vladimir K

    2015-05-01

    A novel facile method of non-doped and fluorescent terbium-doped cerium fluoride stable aqueous sols synthesis is proposed. Intense green luminescence of CeF3:Tb nanoparticles can be used to visualize these nanoparticles' accumulation in cells using confocal laser scanning microscopy. Cerium fluoride nanoparticles are shown for the first time to protect both organic molecules and living cells from the oxidative action of hydrogen peroxide. Both non-doped and terbium-doped CeF3 nanoparticles are shown to provide noteworthy protection to cells against the vesicular stomatitis virus. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Selective adsorption of tannins onto hide collagen fibres

    Institute of Scientific and Technical Information of China (English)

    LIAO; Xuepin(廖学品); LU; Zhongbing(陆忠兵); SHI; Bi(石碧)

    2003-01-01

    Hide collagen of animals is used to prepare adsorbent material and its adsorption properties to tannins are investigated. It is indicated that the collagen fibres has excellent adsorption selectivity and high adsorption capacity to tannins. The adsorption rate of tannins is more than 90% whilst less than 10% of functional components are retained by the adsorbent. The adsorption mechanism of tannins onto hide collagen fibres is hydrogen-bonding association. Freundlich model can be used to describe the adsorption isotherms, and the pseudo-second-order rate model can be used to describe adsorption kinetics.

  15. Impact and remedial strategy of Fluoride in Ground Water – A Review

    Directory of Open Access Journals (Sweden)

    Bhagwan yadav

    2014-02-01

    Full Text Available According to WHO report 20% of the fluoride-affected villages in the whole world are in India, viz 33,231 villages are affected by fluoride in the country. Drinking water with excessive concentration of fluoride causes fluorosis which progresses gradually and becomes a crippling malady in the long run. It affects people of all age group, rich, rural, and urban population. It has attained a very alarming dimension. Rajasthan suffers both the problems of quantity and quality of water. In most part of the state groundwater is either saline or having high nitrates and fluoride content. Obviously, groundwater is the major source of drinking water and over 94% of the drinking water demand is met by groundwater. Fluoride concentrations beyond the standards cause dental and skeletal fluorosis. Fluoride toxicity can also cause non-skeletal diseases like aches and pain in the joints, non-ulcer dyspepsia, Polyurea and polydipsia, muscle weakness, fatigue, anemia with very low hemoglobin levels, etc besides other reasons. Many researchers have used various types of inexpensive and effective adsorption medium like clays, solid industrial wastes such as red mud, spent bleaching earths, spent catalysts and fly ash, activated alumina, carbonaceous materials, bone charcoal, natural and synthetic zeolites, etc. for the treatment of fluoride contamination. This paper presents a review, which focuses on the sources of fluoride in ground water, its impacts on health and different control measures.

  16. Removal efficiency of fluoride by novel Mg-Cr-Cl layered double hydroxide by batch process from water

    Institute of Scientific and Technical Information of China (English)

    Sandip Mandal; Swagatika Tripathy; Tapswani Padhi; Manoj Kumar Sahu; Raj Kishore Patel

    2013-01-01

    The fluoride ion removal from aqueous solution using synthesized Mg-Cr-Cl layered double hydroxide has been reported.Mg-Cr-Cl was characterized by X-ray powder diffraction,Fourier-transform infrared,thermo-gravimetric analysis,differential thermal analysis,and scanning electron microscope.Adsorption experiments were carried out in batch mode as a function of adsorption dosages,contact time,pH,and initial fluoride concentration to get optimum adsorption capacity.The adsorption kinetic study showed that the adsorption process followed first order kinetics.The fluoride removal was 88.5% and 77.4% at pH 7 with an adsorbent dose of 0.6 g/100 mL solution and initial fluoride concentration of 10 mg/L and 100 mg/L,respectively.The equilibrium was established at 40 min.Adsorption experiment data were fitted well with Langmuir isotherm with Ra =0.9924.Thermodynamic constants were also measured and concluded that the adsorption process was spontaneous and endothermic in nature.The removal percentage decreased slowly with increasing pH.This process is suitable for industrial effluents.The regeneration of the material is not possible.

  17. Health Effects Associated with Water Fluoridation.

    Science.gov (United States)

    Richmond, Virginia L.

    1979-01-01

    Discussion is presented concerning fluoridation of water supplies. Correlation between fluoride in drinking water and improved dental health is reviewed. Relationship is expressed between fluoridation and reduced tooth decay. Use of fluoride in treating skeletal disorders is discussed. Author advocates fluoridating water supplies. (SA)

  18. Industrial fluoride pollution: chronic fluoride poisoning in Cornwall Island cattle

    Energy Technology Data Exchange (ETDEWEB)

    Krook, L.; Maylin, G.A.

    1979-04-01

    An aluminum plant on the south bank of the St. Lawrence River, southwest of Cornwall Island, Ontario, Canada, has emitted 0.816 metric tons of fluoride daily since 1973. Considerably higher amounts were emitted from 1959 to 1973. The plant was designated as the major source of fluoride emissions impacting on Cornwall Island. Cattle located on this island showed signs of chronic fluoride poisoning. This poisoning was manifested clinically by stunted growth and dental fluorosis to a degree of severe interference with drinking and mastication. This Cornwall Island herds study indicates that the established tolerance level of fluoride for performance of dairy and beef cattle is not valid since the tolerance level was set based on experiments with healthy calves which were exposed to dietary fluoride from 3 to 4 months of age and not on cattle which were chronically exposed to fluoride from conception to death. 56 references.

  19. WO3(001)极性表面及氢吸附特性的第一性原理研究%First-principles Study on WO3(001) Polar Surface and Hydrogen Adsorption

    Institute of Scientific and Technical Information of China (English)

    田相桂; 张跃; 杨泰生

    2012-01-01

    Two different types of WO3(001) polar surface, namely WO surface and pure oxygen surface, were studied by a first-principles calculation method based on density functional theory (DFT). The thermodynamics stability of the two polar surfaces was analyzed by comparing the grand surface potential, which showed ambient oxygen concentration affected the surface stability substantially. WO surface was more stable on oxygen-rich conditions while less stable than pure oxygen surface in an oxygen-poor environment. Electronic structure analysis demonstrated that the WO surface model showed an n-type semiconducting characteristics while the pure oxygen surface was p-type. Surface relaxation introduced variation of W-0 bond length and angle. Different hydrogen adsorption sites on the two surfaces were calculated and adsorption energies were compared. The results proved that the W5c and O1c atoms were the most stable adsorption sites for WO surface and pure oxygen surface, respectively. The adsorption reaction mechanism was different for these two polar surfaces.%采用基于密度泛函理论的第一性原理方法对WO3 (001)的极性表面及其氢吸附特性进行了理论计算.通过对比WO表面和纯氧表面的表面化学势研究了两个极性表面的热力学稳定性,并分别计算了表面的几何结构和电子结构.结果表明:在贫氧环境中WO表面比较稳定,而在富氧环境中纯氧表面更稳定,WO表面和纯氧表面分别呈现n型半导体和p型半导体特性,表面原子通过调整W-O键长和键角实现表面弛豫.氢原子在两个极性表面不同吸附位置的计算表明:对WO表面和纯氧表面,W5c位和O1c位分别是稳定的吸附位置,且两者具有不同的反应特性.

  20. Fluoride Content in Alcoholic Drinks

    OpenAIRE

    Goschorska, Marta; Gutowska, Izabela; Baranowska-Bosiacka, Irena; Ra?, Monika Ewa; Chlubek, Dariusz

    2015-01-01

    The aim of the study was to determine the role of alcoholic drinks as a potential source of dietary fluoride by means of measuring fluoride levels in selected alcoholic drinks available on the Polish market that are also diverse in terms of the percentage content of ethanol. The study was conducted on 48 types of drinks with low, medium, and high alcohol content available on the Polish market and offered by various manufacturers, both Polish and foreign. Fluoride concentrations in individual ...

  1. Fluoride ion release and solubility of fluoride enriched interim cements.

    Science.gov (United States)

    Lewinstein, Israel; Block, Jonathan; Melamed, Guy; Dolev, Eran; Matalon, Shlomo; Ormianer, Zeev

    2014-08-01

    Interim and definitive restorations cemented with interim cements for a prolonged interval are susceptible to bacterial infiltration and caries formation. The purpose of this in vitro study was to evaluate the long-term fluoride release and solubility of aged ZnO-based interim cements enriched separately with 0.4% NaF and SnF2. Four different brands of cements (Tempbond, Tempbond NE, Procem, and Freegenol) were tested for fluoride release and solubility. For every test, 6 disk specimens of each cement with NaF and SnF2, and 6 with no fluoride enrichment (control) were fabricated, for a total of 72 specimens. The disks were incubated in deionized water. Fluoride ion release was recorded at 1, 7, 14, 21, 63, 91, and 182 days. Solubility was calculated as weight percent after 90 days of incubation. The data were analyzed by analysis of variance with repeated measures and the Tukey honestly significant difference post hoc test (Pfluorides released fluoride ions for at least 182 days. Cements mixed with NaF released more fluoride ions than those mixed with SnF2 (P.97), indicating a diffusion-controlled fluoride release. Cement and fluoride types were the main affecting factors in fluoride ion release. The addition of fluorides slightly increased the solubility of the cements. Given their long-term sustained and diffusive controlled release, these fluorides, particularly NaF when mixed with ZnO-based interim cements, may be useful for caries prevention under provisionally cemented restorations. Copyright © 2014 Editorial Council for the Journal of Prosthetic Dentistry. Published by Elsevier Inc. All rights reserved.

  2. Ultrastructural evaluation of enamel after dental bleaching associated with fluoride.

    Science.gov (United States)

    Dominguez, John A; Bittencourt, Bruna; Michel, Milton; Sabino, Nilson; Gomes, João Carlos; Gomes, Osnara M M

    2012-08-01

    This study evaluated the effects on human enamel after two bleaching procedures: with a fluoridated bleaching agent and with topical fluoride application postbleaching. It used 43 enamel blocks (3 mm(2) ) that were ground flat (600-2,000 grit) and polished with polishing paste (one and one-fourth). Specimens were randomly divided into three groups according to the bleaching procedure: (1) control group, (2) hydrogen peroxide 35% (HPF) and topical application of fluoride 1.23%, and (3) HP 38% (OP) with fluoride in its composition. Bleaching agents were used according to the manufacturer's instructions. Three methodologies were used: nanoindentation, to observe surface hardness and elastic modulus; atomic force microscopy, to observe surface roughness (R(a) - R(z)); and scanning electron microscopy, to observe the enamel surface effects. Group OP had a decrease in the elastic modulus after bleaching, which was recovered at 14 days. An increased roughness (R(a); 32%) was observed on group HPF and had an increased erosion on enamel surface (67%). It was concluded that topical application of fluoride, after using the nonfluoridated whitening agent, increased the roughness values and erosion of enamel.

  3. Enhancement of hydrogen adsorption in metal-organic frameworks by the incorporation of the sulfonate group and Li cations. A multiscale computational study.

    Science.gov (United States)

    Mavrandonakis, Andreas; Klontzas, Emmanouel; Tylianakis, Emmanuel; Froudakis, George E

    2009-09-23

    By means of ab initio methods, the effect on the H(2) storage ability of a newly proposed organic linker for IRMOF-14 has been studied. The linker comprises a negatively charged sulfonate (-SO(3)(-1)) group in combination with a Li cation. It is found that these two charged groups significantly increase the interaction energy between the hydrogen molecules and the new proposed organic linker of the MOF. The substituted group of the linker may host up to six hydrogen molecules with an average interaction energy of 1.5 kcal/mol per H(2) molecule. This value is three times larger than the binding energy over the bare linker that has been obtained from DFT calculations. GCMC atomistic simulations verified that the proposed material can be qualified among the highest adsorbing materials for volumetric capture of H(2), especially at ambient conditions. This functionalization strategy can be applied in many different MOF structures to enhance their storage abilities.

  4. Adsorption of 2 Chloroethyl Ethyl Sulfide on Silica: Binding Mechanism and Energy of a Bifunctional Hydrogen-Bond Acceptor at the Gas Surface Interface

    Science.gov (United States)

    2014-11-19

    Edwards, Wesley O. Gordon, Erin M. Durke, Christopher J. Karwacki, Diego Troya, John R. Morris 611102 c. THIS PAGE The public reporting burden for...Karwacki,∥ Diego Troya,† and John R. Morris*,† †Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States ‡Department of...Molecular Hydrogen Bonding in Salicylic Acid Derivatives. J. Mol. Struct. 2010, 948, 47−54. (33) Rivera - Rivera , L. A.; McElmurry, B. A.; Scott, K. W

  5. 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

    2016-09-01

    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.

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

    CERN Document Server

    Seenithurai, Sonai

    2016-01-01

    Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very challenging for conventional electronic structure methods. To meet the challenge, we study these properties using our recently developed thermally-assisted-occupation density functional theory (TAO-DFT) with dispersion corrections. In contrast to pure acenes, the binding energies of H2 molecules on Li-adsorbed acenes are in the ideal binding energy range (about 20 to 40 kJ/mol per H2). Besides, the H2 gravimetric storage capacities of Li-adsorbed acenes are in the range of 9.9 to 10.7 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li-adsorbed acenes can be high-capacity hydrogen storage materials for reversible hydrogen uptake and release at ambient conditions.

  7. Mechanisms of fluoride release in sediments of Argentina's central region.

    Science.gov (United States)

    Borgnino, L; Garcia, M G; Bia, G; Stupar, Y V; Le Coustumer, Ph; Depetris, P J

    2013-01-15

    We analyze the sources and mechanisms that control the release of fluoride from sediments collected from two types of aquatic reservoirs in the central region of Argentina: 1) mountainous rivers draining crystalline rocks from the Sierras Pampeanas ranges, and 2) shallow aquifers in loessic sediments. The assessment was performed on the basis of experimental work and the study of chemical and mineralogical characteristics of sediments in contact with F-rich waters of the studied region. The chemical and mineralogical compositions of sediments were analyzed by ICP/OES, DRX, and SEM-EDS. Batch experiments were conducted to evaluate the kinetics of fluoride release under variable pH and ionic composition of the solution. The enhanced release of fluoride at more acidic pH, the inhibition of release in Ca-rich solutions and the positive significant linear trends between Ca(2+) and fluoride concentrations suggest that the dissolution of a Ca/F-bearing phase (like fluorapatite) strongly controls the dynamics of fluoride in the early stages of water-sediment interaction, particularly under acidic conditions. Calculations revealed that the dissolution of an amount of FAp equivalent to that estimated in the studied sediments may widely account for the values measured in the leaching experiments at pH6, whatever the dominant cation in the solution. Under such conditions, dissolution of FAp (present as coatings onto glass surfaces or as detritic grains) is likely the major primary source of fluorine in the studied sediments. Contribution from biotite may be also considered as a source in fluvial sediments. When adequate surfaces are present the released anions may partially be scavenged from the solution by adsorption at acidic pH. Increasing alkalinity in the aquatic reservoirs may then release the adsorbed fluoride through desorption or through competition with other anionic species. Comparing both mechanisms, dissolution predominates at lower pH while desorption is the main

  8. Determination of absolute adsorption in highly ordered porous media

    Science.gov (United States)

    Mertens, Florian O.

    2009-06-01

    Recently developed Metal Organic Frameworks (MOFs) are the materials with the highest intrinsic surface areas to date and their discovery increased the research activity in the field of microporous adsorption materials significantly. In this contribution, a generic method of analysis for volumetrically measured adsorption isotherms is presented that separates absolute adsorption from excess adsorption to the best possible degree by representing the absolute adsorption isotherm by a superposition of in respect to pressure strictly monotonously increasing fitting function. The procedure allows to determine the heat of adsorption at constant gas uptake via implicitly defined quantities. The method was applied to adsorption data of hydrogen on MOF-5 ranging from 40 K to 200 K. Methane adsorption on MOF-5 was used to demonstrate that the common practice of neglecting the difference between excess and absolute adsorption leads to erroneously increased heat of adsorption values at high coverages and temperatures.

  9. Iron-oxide nanoparticles by the green synthesis method using Moringa oleifera leaf extract for fluoride removal.

    Science.gov (United States)

    Silveira, Carole; Shimabuku, Quelen Letícia; Fernandes Silva, Marcela; Bergamasco, Rosângela

    2017-09-06

    In this work, we synthesized iron-oxide nanoparticles (NPsFeO) via a green synthesis method, using Moringa oleifera leaf extract, and evaluated its fluoride ion adsorption potential, comparing its efficiency with a commercially available adsorbent (activated carbon of bone [BGAC]). The adsorbent materials were characterized using X-ray diffraction, transmission, and scanning electronic microscopy, X-ray dispersive energy spectrometry, and N2 adsorption/desorption. The results showed that the maximum adsorption occurred in pH 7 for NPsFeO and pH 5 for the BGAC. Adsorption kinetic tests showed that the equilibrium was reached in 40 min for the NPsFeO, and 90 min for BGAC, with adsorption potential of 1.40 and 1.20 mg g(-1), respectively. The model that best described the kinetic data was pseudo-first-order for NPsFeO and pseudo-second-order for BGAC. The Langmuir isotherm had a better fit for both adsorbents. The thermodynamic parameters indicated spontaneous and endothermic adsorption at 30°C, 40°C, and 50°C for BGAC, and at 30°C for NPsFeO. The regeneration process showed that it is possible to reuse NPsFeO three times in the fluoride ion adsorption process. As a result of its adsorption capabilities and the shortest contact time to achieve equilibrium, the NPsFeO is a highly promising material for fluoride ion removal.

  10. Adsorption from Experimental Isotherms of Supercritical Gases

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A mathematical method was proposed for the determination of absolute adsorption from experimental isotherms. The method is based on the numerical equality of the absolute and the excess adsorption when either the gas phase density or the amount adsorbed is not quite considerable. The initial part of the experimental isotherms, which represents the absolute adsorption, became linear with some mathematical manipulations. The linear isotherms were reliably formulated. As consequence, either the volume or the density of the supercritical adsorbate could be determined by a non-empirical way. This method was illustrated by the adsorption data of supercritical hydrogen and methane on a superactivated carbon in large ranges of temperature and pressure.

  11. Removal of Fluoride from Aqueous Solutions Using Chitosan Cryogels

    Directory of Open Access Journals (Sweden)

    Anete Jessica Arcos-Arévalo

    2016-01-01

    Full Text Available In this study, crosslinked chitosan cryogels (QE and chitosan’s cryogels modified with iron (QEFe were synthesized. They were characterized by BET, PZC, FTIR, and XPS spectroscopies. Results show a specific surface area of 36.67 and 29.17 m2g−1 and 7.0 and 6.1 of PZC for the cryogels QE and QEFe, respectively. FTIR results show the characteristic bands of amino and hydroxyl groups, while in the XPS analysis, interactions between iron and oxygen with fluorine were observed. The removal of fluoride at temperatures of 303, 313, and 323 K in cryogels was tested. The Ho model is the best fit for the experimental data, suggesting that there is a chemisorption process involved in the removal of fluoride. The Langmuir-Freundlich model is the best to represent the behavior of the cryogels, and it is used to sorbents with heterogeneous surfaces. A maximum fluoride adsorption capacity of 280 and 295 mg F−/g for QE and QEFe, respectively, at 303 K was obtained, showing that the removal of fluoride is favored by the iron incorporated in the polymer matrix of the cryogels. The thermodynamic parameters were obtained for both cryogels, where the values of ΔH° and ΔG° indicate that both systems are endothermic and nonspontaneous.

  12. Fluoride Content in Alcoholic Drinks.

    Science.gov (United States)

    Goschorska, Marta; Gutowska, Izabela; Baranowska-Bosiacka, Irena; Rać, Monika Ewa; Chlubek, Dariusz

    2016-06-01

    The aim of the study was to determine the role of alcoholic drinks as a potential source of dietary fluoride by means of measuring fluoride levels in selected alcoholic drinks available on the Polish market that are also diverse in terms of the percentage content of ethanol. The study was conducted on 48 types of drinks with low, medium, and high alcohol content available on the Polish market and offered by various manufacturers, both Polish and foreign. Fluoride concentrations in individual samples were measured by potentiometric method with a fluoride ion-selective electrode. The highest fluoride levels were determined in the lowest percentage drinks (less than 10 % v/v ethanol), with the lowest fluoride levels observed in the highest percentage drinks (above 40 % v/v ethanol). In terms of types of alcoholic drinks, the highest fluoride levels were determined in beers and wines, while the lowest levels were observed in vodkas. These data confirm the fact that alcoholic beverages need to be considered as a significant source of fluoride delivered into the body.

  13. Factors Governing the Performance of Bauxite for Fluoride Remediation of Groundwater.

    Science.gov (United States)

    Cherukumilli, Katya; Delaire, Caroline; Amrose, Susan; Gadgil, Ashok J

    2017-02-21

    Globally, 200 million people drink groundwater contaminated with fluoride concentrations exceeding the World Health Organization's recommended level (WHO-MCL = 1.5 mg F(-)/L). This study investigates the use of minimally processed (dried/milled) bauxite ore as an inexpensive adsorbent for remediating fluoride-contaminated groundwater in resource-constrained areas. Adsorption experiments in synthetic groundwater using bauxites from Guinea, Ghana, U.S., and India as single-use batch dispersive media demonstrated that doses of ∼10-23 g/L could effectively remediate 10 mg F(-)/L. To elucidate factors governing fluoride removal, bauxites were characterized using X-ray fluorescence, X-ray diffraction, gas-sorption analysis, and adsorption isotherms/envelopes. All ores contained gibbsite, had comparable surface areas (∼14-17 m(2)/g), had similar intrinsic affinities and capacities for fluoride, and did not leach harmful ions into product water. Fluoride uptake on bauxite -primarily through ion-exchange- was strongly pH-dependent, with highest removal occurring at pH 5.0-6.0. Dissolution of CaCO3, present in trace amounts in India bauxite, significantly hindered fluoride removal by increasing solution pH. We also showed that fluoride remediation with the best-performing Guinea bauxite was ∼23-33 times less expensive than with activated alumina. Overall, our results suggest that bauxite could be an affordable fluoride-remediation adsorbent with the potential to improve access to drinking water for millions living in developing countries.

  14. Ultrastructural changes in the cemento-enamel junction after vital tooth bleaching with fluoride and fluoride-free agents - a pilot study.

    Science.gov (United States)

    Gasic, Jovanka; Kesic, Ljiljana; Popovic, Jelena; Mitić, Aleksandar; Nikolic, Marija; Stankovic, Sasa; Barac, Radomir

    2012-03-01

    The impact of bleaching on the cemento-enamel junction (CEJ) is not well known. Due to frequent sensitivity of the cervical region of teeth after the vital bleaching, the aim of the present study was to evaluate the morphological features of the CEJ of human teeth after application of fluoridated and fluoride-free bleaching agents, as well as post-bleaching fluoridation treatment, by scanning electron microscopy (SEM) analysis. Thirty-five extracted permanent human teeth were longitudinally cut, yielding 70 specimens. Thirty specimens were randomly divided into the 3 experimental groups, and 20 specimens, were used as (2) control groups, each: negative (untreated) control group; positive control group treated with 35% hydrogen peroxide; experimental group 1, bleaching with 10% carbamide peroxide (CP); experimental group 2, treatment with a mixture of 10% CP and fluoride; and experimental group 3, treatment with 10% CP and 2% sodium fluoride gel applied 30 minutes after bleaching. Experimental groups were treated 8 h per day for 14 days. The samples were examined by SEM. The bleaching materials tested caused morphological changes to the surface of the CEJ. There was a statistically significant difference between experimental groups (Kruskal Wallis Test chi-square=11,668; p<0.005). Mean value of experimental group 2 scores showed statistically significant difference from groups 1 and 3. Bleaching gel with fluorides does not significantly change morphological appearance of the CEJ and represents a better choice than the hard tissue fluoridation process after bleaching.

  15. A new adsorbent of a Ce ion-implanted metal-organic framework (MIL-96) with high-efficiency Ce utilization for removing fluoride from water.

    Science.gov (United States)

    Yang, Xuan; Deng, Shuangshuang; Peng, Fumin; Luo, Tao

    2017-02-14

    A novel Ce(iii) ion-implanted aluminum-trimesic metal-organic framework (Ce-MIL-96) was synthesized for the first time via alcohol-solvent incipient wetness impregnation. Compared to previously reported Ce-contained adsorbents, the fluoride adsorption performance of the new ion-implanted metal-organic framework demonstrated much higher adsorption capacity and more efficient regeneration of Ce. In a wide pH range of 3 to 10, Ce-MIL-96 maintained constant adsorption performance for fluoride, and the residual Ce and Al in the treated solution were below the safe limits in drinking water. The maximum adsorption capacity of Ce-MIL-96 was 38.65 mg g(-1) at 298 K. Excluding the contribution of MIL-96, the maximum adsorption capacity of Ce ions was 269.75 mg g(-1), which demonstrated that the service efficiency of cerium in Ce-MIL-96 is about 6 times that in Ce2O3, nearly 10 times that in Ce-mZrp, and double that in Mn-Ce oxides. There was no significant influence on fluoride removal by Ce-MIL-96 due to the presence of chloride, nitrate, sulfate, bicarbonate or phosphate. Moreover, the adsorption capacity of Ce-MIL-96 remained at more than 70% after nine cycles of adsorption-desorption. Due to this excellent adsorption performance and its regeneration properties, Ce-MIL-96 is a promising adsorbent for the removal of fluoride from groundwater.

  16. Eggshell Powder as an Adsorbent for Removal of Fluoride from Aqueous Solution: Equilibrium, Kinetic and Thermodynamic Studies

    Directory of Open Access Journals (Sweden)

    R. Bhaumik

    2012-01-01

    Full Text Available A new medium, eggshell powder has been developed for fluoride removal from aqueous solution. Fluoride adsorption was studied in a batch system where adsorption was found to be pH dependent with maximum removal efficiency at 6.0. The experimental data was more satisfactorily fitted with Langmuir isotherm model. The kinetics and the factor controlling adsorption process fully accepted by pseudo-second-order model were also discussed. Ea was found to be 45.98 kJmol-1 by using Arrhenius equation, indicating chemisorption nature of fluoride onto eggshell powder. Thermodynamic study showed spontaneous nature and feasibility of the adsorption process with negative enthalpy (∆H0 value also supported the exothermic nature. Batch experiments were performed to study the applicability of the adsorbent by using fluoride contaminated water collected from affected areas. These results indicate that eggshell powder can be used as an effective, low-cost adsorbent to remove fluoride from aqueous solution as well as groundwater.

  17. Topical fluoride for caries prevention

    Science.gov (United States)

    Weyant, Robert J.; Tracy, Sharon L.; Anselmo, Theresa (Tracy); Beltrán-Aguilar, Eugenio D.; Donly, Kevin J.; Frese, William A.; Hujoel, Philippe P.; Iafolla, Timothy; Kohn, William; Kumar, Jayanth; Levy, Steven M.; Tinanoff, Norman; Wright, J. Timothy; Zero, Domenick; Aravamudhan, Krishna; Frantsve-Hawley, Julie; Meyer, Daniel M.

    2015-01-01

    Background A panel of experts convened by the American Dental Association (ADA) Council on Scientific Affairs presents evidence-based clinical recommendations regarding professionally applied and prescription-strength, home-use topical fluoride agents for caries prevention. These recommendations are an update of the 2006 ADA recommendations regarding professionally applied topical fluoride and were developed by using a new process that includes conducting a systematic review of primary studies. Types of Studies Reviewed The authors conducted a search of MEDLINE and the Cochrane Library for clinical trials of professionally applied and prescription-strength topical fluoride agents—including mouthrinses, varnishes, gels, foams and pastes—with caries increment outcomes published in English through October 2012. Results The panel included 71 trials from 82 articles in its review and assessed the efficacy of various topical fluoride caries-preventive agents. The panel makes recommendations for further research. Practical Implications The panel recommends the following for people at risk of developing dental caries: 2.26 percent fluoride varnish or 1.23 percent fluoride (acidulated phosphate fluoride) gel, or a prescription-strength, home-use 0.5 percent fluoride gel or paste or 0.09 percent fluoride mouthrinse for patients 6 years or older. Only 2.26 percent fluoride varnish is recommended for children younger than 6 years. The strengths of the recommendations for the recommended products varied from “in favor” to “expert opinion for.” As part of the evidence-based approach to care, these clinical recommendations should be integrated with the practitioner's professional judgment and the patient's needs and preferences. PMID:24177407

  18. Urinary Fluoride Concentration in Children with Disabilities Following Long-Term Fluoride Tablet Ingestion

    Science.gov (United States)

    Liu, Hsiu-Yueh; Chen, Jung-Ren; Hung, Hsin-Chia; Hsiao, Szu-Yu; Huang, Shun-Te; Chen, Hong-Sen

    2011-01-01

    Urine is the most commonly utilized biomarker for fluoride excretion in public health and epidemiological studies. Approximately 30-50% of fluoride is excreted from urine in children. Urinary fluoride excretion reflects the total fluoride intake from multiple sources. After administering fluoride tablets to children with disabilities, urinary…

  19. Growth of fluoride treated Kalanchoe pinnata plants

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, H.N.; Applegate, H.G.

    1962-01-01

    Kalanchoe pinnata plants can absorb fluoride through roots. The absorption is related to the amount of fluoride applied to the soil. There appeared to be a relationship between the amount of fluoride adsorbed and the subsequent growth of the plants. Plants which adsorbed the largest amounts of fluoride had the greatest increase in growth.

  20. Fluoride-induced chronic renal failure.

    Science.gov (United States)

    Lantz, O; Jouvin, M H; De Vernejoul, M C; Druet, P

    1987-08-01

    Renal fluoride toxicity in human beings is difficult to assess in the literature. Although experimental studies and research on methoxyflurane toxicity have shown frank renal damage, observations of renal insufficiency related to chronic fluoride exposure are scarce. We report a case of fluoride intoxication related to potomania of Vichy water, a highly mineralized water containing 8.5 mg/L of fluoride. Features of fluoride osteosclerosis were prominent and end-stage renal failure was present. The young age of the patient, the long duration of high fluoride intake, and the absence of other cause of renal insufficiency suggest a causal relationship between fluoride intoxication and renal failure.

  1. Research progress of adsorption/activation and catalytic hydrogenation of CO2%CO2吸附活化及催化加氢制低碳烯烃的研究进展

    Institute of Scientific and Technical Information of China (English)

    李静; 邓廷云; 杨林; 曹建新

    2013-01-01

    随着工业化的发展,CO2的排放与日俱增,给环境带来了不可忽视的严重后果.同时,石油资源日渐匮乏,使得以石油为原料制低碳烯烃的工业面临严峻的挑战.利用CO2制低碳烯烃是缓解环境与资源双重压力的有效途径之一.本文综述了CO2催化加氢制低碳烯烃的热力学分析,CO2在过渡金属单晶和氧化物表面的吸附活化机理以及CO2催化加氢制低碳烯烃催化剂的研究进展.分析比较了包括单金属催化剂、双金属催化剂和复合催化剂在内的CO2制低碳烯烃催化剂的优缺点.提出了催化反应过程中存在催化剂难以兼顾选择性和转化率的技术难题,并指出了今后的主要研究方向是加强催化反应机理和催化剂制备、改性技术的研究.%Growing emission of CO2 has brought serious consequences to the environment. At the same time, fossil energy is depleting, which challenges oil-based low carbon olefins industry. Using CO2 to produce carbon olefins is one of effective ways to alleviate the dual pressure of environment and resource. Thermodynamic analysis of CO2 hydrogenation to light olefins, adsorption/activation mechanism of CO2 on single crystal and oxides of transition metal and research progress of catalyst for hydrogenation of carbon dioxide to light alkenes are reviewed. The advantages and disadvantages of catalysts for CO2 hydrogenation, including single metal catalysts, bimetallic catalysts and the composite catalyst are analyzed. The problem of catalyst is how to balance selectivity and conversion rate. The future research directions of catalyst are mechanism of catalytic reaction, and catalyst preparation and modification.

  2. Portland Water Fluoridation: A Newspaper Analysis.

    Science.gov (United States)

    Bianchi, Allison; Bergren, Martha Dewey; Lewis, Patricia Ryan

    2017-03-01

    Portland, Oregon is the largest city in the United States without community water fluoridation (CWF). A newspaper analysis was conducted of the failed 2013 CWF campaign to evaluate anti-fluoridation and pro-fluoridation messaging provided by newspapers during the campaign. News content was categorized by type and slant (pro-fluoridation, anti-fluoridation, or neutral) and 34 variables were tabulated (23 anti-fluoridation, 11 pro-fluoridation). Results showed overall messaging was slightly pro-fluoridation, as compared to anti-fluoridation or neutral content (35%, 32%, and 33% respectively). Editorial content was 85% pro-fluoridation and 15% anti-fluoridation. The most frequent anti-fluoridation variables were alternatives to water fluoridation, mass/forced medication and concerns about the political process. Conversely, tooth decay and social justice were the most commonly cited pro-fluoridation variables. Newspapers can be influential in shaping public policy opinions in the fight for community water fluoridation. © 2016 Wiley Periodicals, Inc.

  3. Estimated Fluoride Doses from Toothpastes Should be Based on Total Soluble Fluoride

    OpenAIRE

    Cury,Jaime A.; Saul M Paiva; Tenuta,Livia M.A; Oliveira,Maria José L.; Martins, Carolina C.

    2013-01-01

    The fluoride dose ingested by young children may be overestimated if based on levels of total fluoride (TF) rather than levels of bioavailable fluoride (total soluble fluoride-TSF) in toothpaste. The aim of the present study was to compare doses of fluoride intake based on TF and TSF. Fluoride intake in 158 Brazilian children aged three and four years was determined after tooth brushing with their usual toothpaste (either family toothpaste (n = 80) or children's toothpaste (n = 78)). The esti...

  4. Adsorption and chemical reaction of gaseous mixtures of hydrogen chloride and water on aluminum oxide and application to solid-propellant rocket exhaust clouds

    Science.gov (United States)

    Cofer, W. R., III; Pellett, G. L.

    1978-01-01

    Hydrogen chloride (HCl) and aluminum oxide (Al2O3) are major exhaust products of solid rocket motors (SRM). Samples of calcination-produced alumina were exposed to continuously flowing mixtures of gaseous HCl/H2O in nitrogen. Transient sorption rates, as well as maximum sorptive capacities, were found to be largely controlled by specific surface area for samples of alpha, theta, and gamma alumina. Sorption rates for small samples were characterized linearly with an empirical relationship that accounted for specific area and logarithmic time. Chemisorption occurred on all aluminas studied and appeared to form from the sorption of about a 2/5 HCl-to-H2O mole ratio. The chemisorbed phase was predominantly water soluble, yielding chloride/aluminum III ion mole ratios of about 3.3/1 suggestive of dissolved surface chlorides and/or oxychlorides. Isopiestic experiments in hydrochloric acid indicated that dissolution of alumina led to an increase in water-vapor pressure. Dissolution in aqueous SRM acid aerosol droplets, therefore, might be expected to promote evaporation.

  5. Screening of commercial sorbents for removal of fluoride in synthetic and groundwater.

    Science.gov (United States)

    Hernández-Montoya, V; Elizalde-González, M P; Trejo-Vázquez, R

    2007-06-01

    Numerous methods have been described employing various materials for fluoride removal due to the risk of high fluoride dosing for human health. There is a broad collection of commercial products for adsorption applications. The materials most recommended are activated alumina and bone char. Nineteen commercial sorbents were screened for fluoride removal in static experiments, with synthetic water and groundwater from the city of Aguascalientes (México), where some wells contain up to 15 mg l(-1) of fluoride. Removal efficiency of aluminas and activated carbons with a uniform particle diameter of 0.63 mm was compared. Four materials leading to a final concentration of 1 mg F- l(-1) were selected, pretreated, and characterized (X-ray diffractometry, infrared spectroscopy, titration, methylene blue and nitrogen adsorption) for further investigation. Adsorption rate constant was determined and obeyed a pseudo-first order equation. Fluoride removal was clearly improved after the conditioning procedure and was higher for aluminas than for bone carbons. The pretreated sample A5 adsorbed 5 mg g(-1) at 25 degrees C and pH 6 from a 20 mg F- l(-1) synthetic water solution after 7 hours by using a sorbent dose of 4 mg ml(-1). The specific saturation capacity with fluoride was aluminas - carbons for determined samples (10 mg g(-1), but the superficial capability was higher for the pretreated bone carbon sample CH5 (50 microg m(-2)) because of its higher acidity. At wells 4 and 5 (7.1 mg F- l(-1)) the reached efficiency was 91% for aluminas and 70% with bone carbon.

  6. Protein Adsorption in Three Dimensions

    Science.gov (United States)

    Vogler, Erwin A.

    2011-01-01

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

  7. Molecular adsorption of H2 on small cationic nickel clusters

    NARCIS (Netherlands)

    Swart, I.; Gruene, P.; Fielicke, A.; Meijer, G.; Weckhuysen, B.M.; de Groot, F.M.F.

    2008-01-01

    The adsorption of H2 on metal clusters is of interest in several fields, including metallurgy, catalysis and hydrogen storage. Hydrogen interacting with small Ni clusters is of special interest, as Ni is widely used as a hydrogenation catalyst. In general, reactions of H2 with extended Ni surfaces a

  8. Molecular adsorption of H2 on small cationic nickel clusters

    NARCIS (Netherlands)

    Swart, I.; Gruene, P.; Fielicke, A.; Meijer, G.; Weckhuysen, B.M.; de Groot, F.M.F.

    2008-01-01

    The adsorption of H2 on metal clusters is of interest in several fields, including metallurgy, catalysis and hydrogen storage. Hydrogen interacting with small Ni clusters is of special interest, as Ni is widely used as a hydrogenation catalyst. In general, reactions of H2 with extended Ni surfaces

  9. Fluoride removal mechanism of bayerite/boehmite nanocomposites: roles of the surface hydroxyl groups and the nitrate anions.

    Science.gov (United States)

    Jia, Yong; Zhu, Bai-Sheng; Jin, Zhen; Sun, Bai; Luo, Tao; Yu, Xin-Yao; Kong, Ling-Tao; Liu, Jin-Huai

    2015-02-15

    Three-dimensional feather like bayerite/boehmite nanocomposites were synthesized by a facile one-pot hydrothermal method. The obtained nanocomposites were characterized by X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy, and nitrogen adsorption-desorption isotherms. The removal properties toward fluoride were investigated, including adsorption kinetics, adsorption isotherm, and influences of pH and coexisting anions. The maximal adsorption capacity was 56.80 mg g(-1) at pH 7.0, which is favorable compared to those reported in the literature using other adsorbents. The coexisting of sulfate and bicarbonate inhibited the fluoride removal especially at high concentrations. Furthermore, the removal mechanism was revealed by Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy. The results suggest that both of the surface hydroxyl groups and the nitrate anions were participated in the ion-exchange process.

  10. Mn-Ce oxide as a high-capacity adsorbent for fluoride removal from water.

    Science.gov (United States)

    Deng, Shubo; Liu, Han; Zhou, Wei; Huang, Jun; Yu, Gang

    2011-02-28

    A novel Mn-Ce oxide adsorbent with high sorption capacity for fluoride was prepared via co-precipitation method in this study, and the granular adsorbent was successfully prepared by calcining the mixture of the Mn-Ce powder and pseudo-boehmite. High-resolution transmission electron microscopy (TEM) image showed that the Mn-Ce adsorbent consisted of about 4.5 nm crystals, and X-ray diffraction (XRD) analysis indicated the formation of solid solution by Mn species entering CeO(2) lattices. The surface hydroxyl group density on the Mn-Ce adsorbent was determined to be as high as 15.3 mmol g(-1), mainly responsible for its high sorption capacity for fluoride. Sorption isotherms showed that the sorption capacities of fluoride on the powdered and granular adsorbent were 79.5 and 45.5 mg g(-1) respectively at the equilibrium fluoride concentration of 1 mg L(-1), much higher than all reported adsorbents. Additionally, the adsorption was fast within the initial 1 h. Fourier transform infrared (FTIR) and X-ray photoelectron spectroscopy (XPS) analysis revealed that the hydroxyl groups on the adsorbent surface were involved in the sorption of fluoride. Both anion exchange and electrostatic interaction were involved in the sorption of fluoride on the Mn-Ce oxide adsorbent. Copyright © 2010 Elsevier B.V. All rights reserved.

  11. An in vitro assessment of fluoride uptake by tooth enamel from four different fluoride dentifrices.

    Science.gov (United States)

    Patil, V H; Anegundi, R T

    2014-10-01

    The aim of this study was to evaluate fluoride uptake by tooth enamel with four different fluoride dentifrices. Sixty human premolars extracted for orthodontic purpose were selected for the study. The teeth were covered with nail varnish leaving a window of 4 × 4 mm on the enamel surface of the buccal and lingual sides. The teeth were demineralised and were divided into four groups with 15 teeth in each group. The buccal window served as experimental and the lingual as control. The teeth were immersed in toothpaste slurry containing: sodium fluoride (Group A); sodium monofluorophosphate (Group B); stannous fluoride (Group C) and amine fluoride (Group D). The fluoride content in the etched superficial enamel layer in the windows was analysed using a fluoride ion-specific electrode. Within the parameters of this study, the uptake of fluoride was statistically significant in Group D (p fluoride by tooth enamel in an increasing order was Group A fluoride had the highest fluoride uptake.

  12. Ultrastructural changes in the cemento-enamel junction after vital tooth bleaching with fluoride and fluoride-free agents – a pilot study

    Science.gov (United States)

    Gasic, Jovanka; Kesic, Ljiljana; Popovic, Jelena; Mitić, Aleksandar; Nikolic, Marija; Stankovic, Sasa; Barac, Radomir

    2012-01-01

    Summary Background The impact of bleaching on the cemento-enamel junction (CEJ) is not well known. Due to frequent sensitivity of the cervical region of teeth after the vital bleaching, the aim of the present study was to evaluate the morphological features of the CEJ of human teeth after application of fluoridated and fluoride-free bleaching agents, as well as post-bleaching fluoridation treatment, by scanning electron microscopy (SEM) analysis. Material/Methods Thirty-five extracted permanent human teeth were longitudinally cut, yielding 70 specimens. Thirty specimens were randomly divided into the 3 experimental groups, and 20 specimens, were used as (2) control groups, each: negative (untreated) control group; positive control group treated with 35% hydrogen peroxide; experimental group 1, bleaching with 10% carbamide peroxide (CP); experimental group 2, treatment with a mixture of 10% CP and fluoride; and experimental group 3, treatment with 10% CP and 2% sodium fluoride gel applied 30 minutes after bleaching. Experimental groups were treated 8 h per day for 14 days. The samples were examined by SEM. Results The bleaching materials tested caused morphological changes to the surface of the CEJ. There was a statistically significant difference between experimental groups (Kruskal Wallis Test chi-square=11,668; pfluorides does not significantly change morphological appearance of the CEJ and represents a better choice than the hard tissue fluoridation process after bleaching. PMID:22367139

  13. FLUORIDE TOXICITY – A HARSH REALITY

    Directory of Open Access Journals (Sweden)

    Bandlapalli Pavani

    2011-04-01

    Full Text Available There are many incidents of fluoride toxicity whether it is acute or chronic. Fluoride toxicity is an environmental hazard which arises from the upper layers of geological crust and is dissolved in water. Prolonged drinking of such water causes chronic fluoride toxicity. Use of fluoride containing compounds for various purposes such as dental products, metal, glass, refrigerator and chemical industries act as a source of fluoride poisoning and increase the risk of toxicity. This review reflects the deleterious effects of fluorides on various organs in the physiological system.

  14. Recent advances in hydrogen storage technologies based on nanoporous carbon materials

    National Research Council Canada - National Science Library

    Seung Jae Yang Haesol Jung Taehoon Kim Chong Rae Park

    2012-01-01

    ... by-products.Prior to realizing a hydrogen economy,however,viable hydrogen storage materials must be developed.Physical adsorption in porous solids provides an opportunity for hydrogen storage under low-stringency...

  15. 活性炭对氢气中O2与N2的吸附性能研究%Study on Adsorption Properties of Activated Carbon for O2 and N2 Impurities in hydrogen

    Institute of Scientific and Technical Information of China (English)

    刘冕; 黄丽; 胡石林; 张平柱

    2015-01-01

    The adsorption capacity of O2and N2impurities in hydrogen onactivatedcarbons were studied at temperature of 77K,pressure of 0.1 MPa and flow of5, 8or10 L·min-1.The effect of amount ofO2and N2in the feed gas onadsorption capacitywas investigated.The Fick diffusion modelwasused to describe the diffusion behaviors of O2and N2in activated carbons, anddiffusion coefficients of O2and N2under the experimental conditionsin activated carbonwereobtained,and they both belong to intra-crystalline diffusion.%研究测定了温度为77 K,压力0.1 MPa,流量分别为5、8、10 L·min-1时活性炭对O2、N2的饱和吸附量,考察了 O2与 N2双组分杂质在氢气中共存对活性炭吸附行为的影响,并采用 Fick 扩散模型分别对 O2和