Ab initio study of lithium-doped graphane for hydrogen storage

被引：49

作者：

Hussain, Tanveer ^{[1
]}

Pathak, Biswarup ^{[1
]}

Maark, Tuhina Adit ^{[1
]}

Araujo, Carlos Moyses ^{[1
]}

Scheicher, Ralph H. ^{[1
]}

Ahuja, Rajeev ^{[1
,2
]}

机构：

[1] Uppsala Univ, Dept Phys & Astron, Condense Matter Theory Grp, S-75120 Uppsala, Sweden

[2] Royal Inst Technol KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden

来源：

EPL | 2011年 / 96卷 / 02期

关键词：

D O I：

10.1209/0295-5075/96/27013

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on the first-principle density functional calculations we predict that Li-doped graphane (prehydrogenated graphene) can be a potential candidate for hydrogen storage. The calculated Li-binding energy on graphane is significantly higher than the Li bulk's cohesive energy ruling out any possibility of cluster formations in the Li-doped graphane. Our study shows that even with very low concentration (5.56%) of Li doping, the Li-graphane sheet can achieve a reasonable hydrogen storage capacity of 3.23 wt.%. The van der Waals corrected H-2 binding energies fall within the range of 0.12-0.29 eV, suitable for practical H-2 storage applications. Copyright (C) EPLA, 2011

引用

页数：4

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