Material design using molecular modeling for hydrogen storage - Archive ouverte HAL Access content directly
Journal Articles AIChE Journal Year : 2009

Material design using molecular modeling for hydrogen storage

Abstract

Using grand canonical Monte-Carlo simulations, the adsorption capacities and isos-teric heats of hydrogen on activated carbons, graphite nanofibers, and bundles of carbon nanotubes are estimated for identical thermodynamic states. These computations allow a systematic, meaningful, and unbiased comparison of the adsorption properties of hydrogen in such porous materials. The comparison shows that the hydrogen storage capacity can he optimized, but only to a limited extent, in adjusting the material pore sizes and functionalizing a part of the adsorption sites. Therefore, at room, temperature and up to 70.0 MPa, for the three models of carbonaceous adsorbents, the hydrogen maximal excess adsorption is of the order of 2% of the adsorbent mass.

Dates and versions

hal-03359970 , version 1 (30-09-2021)

Identifiers

Cite

Farida Lamari, Benno Weinberger, M. Kunowsky, Dominique Levesque. Material design using molecular modeling for hydrogen storage. AIChE Journal, 2009, 55 (2), pp.538-547. ⟨10.1002/aic.11670⟩. ⟨hal-03359970⟩
19 View
0 Download

Altmetric

Share

Gmail Facebook X LinkedIn More