Influence of structural heterogeneity of nanoporous sorbent walls on hydrogen storage

Heterogeneity is an ubiquitous aspect of adsorption, often modifying substantially the observed behaviour of the adsorbate–adsorbent system. In this paper, the influence of heterogeneity is explicitly analyzed for the case of the adsorption of molecular hydrogen onto nanoporous carbon. Grand Canonic...

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Bibliographic Details
Published in:Applied surface science 2010-06, Vol.256 (17), p.5270-5274
Main Authors: Kuchta, B., Firlej, L., Roszak, Sz, P.Pfeifer, Wexler, C.
Format: Article
Language:English
Subjects:
Adsorption
Boron
Carbon
Computational Physics
Computer simulation
Computer simulations
Condensed Matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Heterogeneity
Hydrogen
Hydrogen storage
Materials Science
Monte Carlo methods
Nanostructure
Physics
Porosity
Surface chemistry
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Summary:Heterogeneity is an ubiquitous aspect of adsorption, often modifying substantially the observed behaviour of the adsorbate–adsorbent system. In this paper, the influence of heterogeneity is explicitly analyzed for the case of the adsorption of molecular hydrogen onto nanoporous carbon. Grand Canonical Monte Carlo simulations were used to study the mechanism of adsorption in the models of the adsorbate that include both energetic and structural modifications of graphene-based slit pores. In particular, a partial substitution of carbons by boron modifies both the symmetry of the energy landscape and the strength of hydrogen physisorption; which results in considerable increases of the amount of adsorbed gas without major modification of the mechanism of adsorption. Additional heterogeneity arises from structural modifications of the adsorbent by neutron irradiation of boron-doped samples, where the boron fission products generate additional surface area for adsorption. Simulations of adsorption in such pores show that hydrogen uptake is strongly dependent on the chemical nature of the modified pore walls.
ISSN:0169-4332
1873-5584
DOI:10.1016/j.apsusc.2009.12.116