Strain effects on hydrogen storage capability of metal-decorated graphene: A first-principles study

被引：88

作者：

Zhou, Miao ^{[1
]}

Lu, Yunhao ^{[1
]}

Zhang, Chun ^{[1
,2
]}

Feng, Yuan Ping ^{[1
]}

机构：

[1] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

[2] Natl Univ Singapore, Dept Chem & Phys, Singapore 117543, Singapore

来源：

APPLIED PHYSICS LETTERS | 2010年 / 97卷 / 10期

关键词：

CARBON NANOTUBES; ADSORPTION;

D O I：

10.1063/1.3486682

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We report an investigation on strain-engineered adsorption of metal atoms on graphene and hydrogen storage capabilities of metal-decorated graphene by using first-principles approach based on density functional theory. We show that an applied strain not only stabilizes the supported metal atoms and prevents them from clustering but further increases the hydrogen storage capacity. Specifically, a tensile strain of 10% in graphene increases the adsorption energy of Li (Ti) atom by around 75% (71%) and the gravimetric density of hydrogen storage up to 15.4 wt (9.5 wt %), with a binding energy of similar to 0.2 eV/H-2. (C) 2010 American Institute of Physics. [doi: 0.1063/1.3486682]

引用

页数：3

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