期刊
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
卷 357, 期 1-3, 页码 61-66出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.colsurfa.2010.01.020
关键词
Adsorption; Hydrogen; Simulation; Nanoporous materials
资金
- Department of Energy [DE-FG02-07ER46411, DE-FC36-08GO18142]
Nanoporous carbon offers promise for reversible storage of hydrogen. In this paper we discuss the influence of various parameters (energy of adsorption, H-2-H-2 interaction, pore geometry, chemical substitution of carbon by boron atom or Li+, quantum effects) on the adsorption capacity. The limits for these parameters have been explored using extensive grand canonical Monte Carlo simulations. We show that multilayer structures of hydrogen can be stabilized at low temperatures in pores larger than 1 nm. Furthermore, chemical substitution of carbon atoms by boron leads to increased adsorption. We also discuss how the mechanism of adsorption changes when the adsorption surface area is increased by drilling holes in graphene sheets. (C) 2010 Elsevier B.V. All rights reserved.
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