Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 40, Issue 14, Pages 4960-4968Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2014.12.134
Keywords
Hydrogen storage; Graphene nanoribbons; H-2 saturation
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Funding
- Spanish Ministry of Science and Innovation
- European Regional Development Fund [FIS2012-33126, FIS2011-22957]
- Xunta de Galicia [GPC2013-043]
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We perform density functional calculations to investigate the adsorption of molecular hydrogen on Ti-doped zigzag graphene nanoribbons using a nonlocal van der Waals functional that has recently been proposed for accurate description of exchange and correlation effects in weakly bound systems. Our results show that the adsorption of a single H-2 molecule is dissociative in purely energetic terms, but there exists an energy barrier that prevents dissociation when the molecule is deposited on the Ti-doped graphene nano-ribbon. When the Ti atom is adsorbed at a central or lateral hole site, each atom can bind up to four H-2 molecules, in each case satisfying the binding energy criterion specified by the U.S. Department of Energy for novel hydrogen-storage materials. On this basis, one can consider an effective hydrogen coverage on Ti-coated graphene nanoribbons with gravimetric density beyond the target of 6%. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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