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A DFT-D study of hydrogen adsorption on functionalized graphene

Authors
Type
Published Article
Journal
RSC Advances
Publisher
The Royal Society of Chemistry
Publication Date
Jun 05, 2015
Volume
5
Issue
19
Pages
14400–14406
Identifiers
DOI: 10.1039/C4RA15665J
OAI: oai:HAL:hal-01275041v1
Source
USPC - SET - SVS
Keywords
License
White
External links

Abstract

In this paper, we use density functional theory with dispersion correction functional (DFT-D) as implemented in the Vienna ab initio simulation package in order to investigate hydrogen adsorption on graphene (GH) and fluorographene (GF). The adsorption sites at different surface coverage rates were studied to determine the most stable configurations. The comparison between the results obtained using standard pure DFT functionals and dispersion corrected ones highlight the role of the dispersion effect in the adsorption energies and the orientation of the molecules relative to the surface. The coverage rate is found to increase up to 75% on the two sides, making these nanoporous materials promising candidates for hydrogen storage. Electronic properties such as density of states and band structures were calculated on both GH and GF systems. It is observed that after H-2 adsorption the band gap of GH is only slightly modified, whereas the opposite trend is observed on GF.

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