Edge-decorated graphene nanoribbons by scandium as hydrogen storage media

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)915-920
Journal / PublicationNanoscale
Volume4
Issue number3
Publication statusPublished - 7 Feb 2012
Externally publishedYes

Abstract

On the basis of density functional theory calculations, we show that edge-decorated graphene nanoribbons (GNRs) by scandium can bind multiple hydrogen molecules in a quasi-molecular fashion. The average adsorption energy of H 2 on Sc ranges from 0.17 to 0.23 eV, ideally suited to hydrogen storage. For the narrowest GNR with either armchair or zigzag edges, the predicted weight percentage of H 2 is >9 wt%, exceeding the gravimetric target value set by the Department of Energy (DOE). The bonding energy between Sc and the GNR is significantly greater than the cohesive energy of bulk Sc so that clustering of Sc will not occur once Sc is bonded with carbon atoms at the edge of GNRs. Moreover, the adsorption energy of H 2 can be modestly tuned (either enhanced or reduced) by applying an external electric field. © 2012 The Royal Society of Chemistry.

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Citation Format(s)

Edge-decorated graphene nanoribbons by scandium as hydrogen storage media. / Wu, Menghao; Gao, Yi; Zhang, Zhenyu; Zeng, Xiao Cheng.

In: Nanoscale, Vol. 4, No. 3, 07.02.2012, p. 915-920.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review