Hydrogen adsorption and diffusion in amorphous, metal-decorated nanoporous silica

Suraweera, Nethika S.; Albert, Austin A.; Humble, James R.; Barnes, Craig E.; Keffer, David J.

doi:10.1016/j.ijhydene.2014.03.247

Cited by 12 publications

(19 citation statements)

References 58 publications

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“…On the other hand, the OTiCl 3 groups used in N. S. Suraweera's study only offered physisorption of hydrogen, and hence the use of OTiCl 3 groups only enhanced the hydrogen adsorption capacity slightly in experiment and even made it worse in theory. 34 In our work, we use the early TM atom decorations to enhance the interaction of H 2 to TSF, hence increasing the excess gravimetric capacity to at least 4.15 wt % (with V decoration). If the absolute H 2 gravimetric capacity is considered (i.e., considering the accessible volume), the system studied in this work can at least reach gravimetric capacity of 6.15 wt % at 100 bar (take the reference TSF-1 in ref 31) at 298 K. Further higher capacity can be reached if a larger linker with higher accessible surface is considered to build the framework.…”

Section: Resultsmentioning

confidence: 99%

“…Specific porous materials such as MOFs, carbon nanotubes, tetrahedral silsesquioxane frameworks (TSFs), , and also amorphous metal-decorated octahedral silsesquioxane , have been suggested for use in hydrogen storage systems because of the advantage of having a large adsorption area. However, their molecular hydrogen adsorption energies belong to the physisorption category, which are too low for hydrogen storage applications.…”

Section: Introductionmentioning

confidence: 99%

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Tetrahedral Silsesquioxane Framework: A Feasible Candidate for Hydrogen Storage

Deshmukh

Chen²,

Kuo³

2015

J. Phys. Chem. C

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The search for new materials that can withstand the tough demands of practical hydrogen storage for use in automotive transportation is currently receiving a great deal of attention from the scientific community because of the urgency for replacements of traditional energy resources such as fossil fuels. In this work, transition metal (TM)-decorated boron-doped tetrahedral silsesquioxane frameworks (B-TSFs) for application in hydrogen storage are investigated using first-principles density functional theory calculations. We design this plausible hydrogen storage system based on the knowledge of previous works by other groups including metal atom decoration for quasi-molecular H 2 adsorption, boron substitution into benzene rings to prevent metal clustering, and assembling modified benzene rings and tetrahedral silsesquioxane cages into the framework for this study. Boron substitution substantially enhances the TM binding energy to the linker of B-TSF to suppress metal clustering as well as maintain stable hydrogen adsorption energy to TMs. The average hydrogen adsorption energy energies in Sc-, Ti-, and V-decorated B-TSF are 0.29, 0.40, and 0.69 eV, respectively, with acceptable gravimetric density of 6.9, 5.6, and 4.15 wt %. Gibbs free energy calculations are also carried out to estimate the working temperature and pressure ranges for using B-TSF as a hydrogen storage system.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Tetrahedral Silsesquioxane Framework: A Feasible Candidate for Hydrogen Storage

Deshmukh

Chen²,

Kuo³

2015

J. Phys. Chem. C

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“…In Zn(NDC)(DPMBI) MOF, O of carboxylic groups are directed towards the pore which is the entropically dominant region. 63 Thus, CO 2 prefers this location at high pressures. However, in IRMOF-1, O of carboxylate groups are at the corners of the pores which is the energetically favorable domain.…”

Section: Adsorption Isotherms Of Comentioning

confidence: 93%

“…At higher pressures, CO 2 prefers to adsorb in the pores by interacting with H of phenyl rings which is the entropically dominant zone. 63 The first shell coordination number of C of CO 2 around the O of carboxylate group of IRMOF-1 as a function of pressure is plotted in figure S24. This behavior is analogous to the adsorption isotherm (blue curve in figure S8).…”

Section: Adsorption Isotherms Of Comentioning

confidence: 99%

Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture

Bonakala

Balasubramanian

2015

J Chem Sci

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Modelling the adsorption of small molecule gases such as N 2 ,CH 4 and CO 2 in porous solids can provide valuable insights for the development of next generation materials. Employing a grand canonical Monte Carlo simulation code developed in our group, the adsorption isotherms of CH 4 and CO 2 in many metal organic frameworks have been calculated and compared with experimental results. The isotherms computed within a force field approach are able to well reproduce the experimental data. Key functional groups in the solids which interact with gas molecules and the nature of their interactions have been identified. The most favorable interaction sites for CH 4 and CO 2 in the framework solids are located in the linkers which are directed towards the pores. The structure of a perfluorinated conjugated microporous polymer has been modelled and it is predicted to take up 10% more CO 2 than its hydrogenated counterpart. In addition, the vibrational, orientational and diffusive properties of CO 2 adsorbed in the solids have been examined using molecular dynamics simulations. Intermolecular modes of such adsorbed species exhibit a blue shift with increasing gas pressure.

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“…SBA-15 with a high surface area up to 3274 m 2 /g interestingly exhibited a low sorption capacity towards hydrogen at 77 K and 298 K 24 . To further improve the performance, mesoporous silica was functionalised with aluminium and platinum 25 and titanium nanoparticles 26 . The presence of nanoparticles enhances the hydrogen uptake by two-folds.…”

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confidence: 99%

Rice husk derived Aminated Silica for the efficient adsorption of different gases

Bakdash

Aljundi

Basheer

et al. 2020

Sci Rep

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In this present work, we successfully prepared aminated silica (ASiO2) from rice husk ash (RHA) and functionalized with 3-aminopropyltriethoxysilane (APTES). Physical and chemical properties of the synthesized material were investigated by various techniques SEM–EDX, XPS, FTIR, TGA. The surface area of RHA was 223 m2/g, while for ASiO2 was 101 m2/g. Molecular level DFT calculations revealed that the functionalization of ASiO2 resulted in a significant decrease in the HOMO–LUMO energy gap, a reduction in hardness, and a consequent increase in charge transfer characteristics. The adsorption behavior at low pressure (1 atm.) of aminated silica on different gases CO2, CH4, H2, and N2 at temperatures 77, 273, 298 K was studied. The adsorption of hydrogen was reported for the first time on aminated silica with an excellent adsorption capacity of 1.2 mmol/g. The ASiO2 exhibited excellent performance in terms of gas separation in binary mixtures of CO2/CH4, CO2/N2 and CO2/H2 at 273, and 298 K, respectively. The catalyst further exhibits high stability during three cycles with less than 10% variation in the separation capacity.

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Hydrogen adsorption and diffusion in amorphous, metal-decorated nanoporous silica

Cited by 12 publications

References 58 publications

Tetrahedral Silsesquioxane Framework: A Feasible Candidate for Hydrogen Storage

Tetrahedral Silsesquioxane Framework: A Feasible Candidate for Hydrogen Storage

Modelling Gas Adsorption in Porous Solids: Roles of Surface Chemistry and Pore Architecture

Rice husk derived Aminated Silica for the efficient adsorption of different gases

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