Edge-decorated graphene nanoribbons by scandium as hydrogen storage media

Menghao Wu; Yi Gao; Zhenyu Zhang; Xiao Cheng Zeng

doi:10.1039/c2nr11257d

Edge-decorated graphene nanoribbons by scandium as hydrogen storage media

Menghao Wu, Yi Gao, Zhenyu Zhang, Xiao Cheng Zeng

Chemistry

Research output: Contribution to journal › Article › peer-review

74 Scopus citations

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.

Original language	English (US)
Pages (from-to)	915-920
Number of pages	6
Journal	Nanoscale
Volume	4
Issue number	3
DOIs	https://doi.org/10.1039/c2nr11257d
State	Published - Feb 7 2012

ASJC Scopus subject areas

General Materials Science

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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.",

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AU - Gao, Yi

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AB - 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.

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Edge-decorated graphene nanoribbons by scandium as hydrogen storage media

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