Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage

被引：334

作者：

Lee, Hoonkyung ^{[1
,2
]}

Ihm, Jisoon ^{[3
]}

Cohen, Marvin L. ^{[1
,2
]}

Louie, Steven G. ^{[1
,2
]}

机构：

[1] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Div Sci Mat, Berkeley, CA 94720 USA

[3] Seoul Natl Univ, Dept Phys & Astron, Seoul 151747, South Korea

来源：

NANO LETTERS | 2010年 / 10卷 / 03期

基金：

美国国家科学基金会; 新加坡国家研究基金会;

关键词：

Calcium; graphene nanoribbons; hydrogen storage; CARBON NANOTUBES; TI; NANORIBBONS; ADSORPTION;

D O I：

10.1021/nl902822s

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10 angstrom without clustering of the Ca atoms, and up to six H-2 molecules can bind to a Ca atom with a binding energy of similar to 0.2 eV/H-2. A Ca-decorated zigzag graphene nanoribbon (ZGNR) can reach the gravimetric capacity of similar to 5 wt% hydrogen. We also consider various edge geometries of the graphene for Ca dispersion.

引用

页码：793 / 798

页数：6

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