Molecular orbital calculations of hydrogen storage in carbon and boron nitride clusters

被引：24
作者：
Koi, N [1 ]
Oku, T [1 ]
机构：
[1] Osaka Univ, Inst Sci & Ind Res, Osaka 5670047, Japan
来源：
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS | 2004年 / 5卷 / 5-6期
关键词：
hydrogen gas storage; carbon; boron nitride; molecular orbital calculation;
D O I：
10.1016/j.stam.2004.02.024
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Hydrogen gas storage ability in carbon and boron nitride (BN) clusters was investigated by molecular orbital calculations. From single point energy calculations, H-2 molecules would enter from hexagonal rings Of C-60 and B36N36 clusters and octagonal rings of B24N24 cluster because of lower energy barrier. Chemisorption calculation of hydrogen for BN clusters showed that hydrogen bonding with nitrogen atoms was more stable than that with boron atoms. Stability of H-2 molecules in BN clusters seems to be higher than that of carbon clusters. (C) 2004 Elsevier Ltd. All rights reserved.
引用
收藏
页码：625 / 628
页数：4
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