Calcium-Decorated, Hydroxylated Single-Walled Carbon Nanotubes for Hydrogen Storage: A First-Principles Study

被引：5
|
作者：
Manh Cuong Nguyen [1 ,2 ]
Cha, Moon-Hyun [1 ,2 ]
Bae, Jaehyun [1 ,2 ]
Kim, Youngkuk [1 ,2 ]
Kim, Minsung [1 ,2 ]
Ihm, Jisoon [1 ,2 ]
机构：
[1] Seoul Natl Univ, Dept Phys & Astron, Seoul 151747, South Korea
[2] Seoul Natl Univ, Ctr Theoret Phys, Seoul 151747, South Korea
来源：
CHEMPHYSCHEM | 2011年 / 12卷 / 04期
基金：
新加坡国家研究基金会;
关键词：
ab initio calculations; calcium; hydrogen storage; hydroxylation; nanotubes; AUGMENTED-WAVE METHOD; ELECTRON-GAS; FUNCTIONALIZATION; ENERGY;
D O I：
10.1002/cphc.201000790
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Soaking up the H2: Hydroxylated single-walled carbon nanotubes can be a promising candidate for high-capacity hydrogen storage material since the binding energy of the Ca atom on the hydroxyl group is larger than the bulk cohesive energy of Ca, suppressing the undesirable cluster formation of Ca atoms. Each Ca atom adsorbed on the hydroxyl group can bind up to seven H 2 molecules (see picture). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：777 / 780
页数：4
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