Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes

被引：40

作者：

Lim, San Hua ^{[1
]}

Lin, Jianyi ^{[1
]}

机构：

[1] ASTAR, Inst Chem & Engn Sci, Jurong Isl 627833, Singapore

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 466卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.10.059

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：

Hydrogen chemisorption at initial stage occurred only at certain atomistic configuration, with calculated energy barrier for the absorption and the energy of reaction for the H(2) dissociation being 0.89 eV and -0.11 eV, respectively. Pre-absorbed H atoms could act as autocatalysts for further dissociative chemisorption of H(2) at higher coverage. Up to 100% coverage ( corresponding to hydrogen uptake of 5 wt%) of hydrogen chemisorption was energetically favorable, but might result in tube deformation. It is interesting to note that single H atom chemisorption introduce spin-polarized magnetic moments to hydrogenated AlNNTs. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：197 / 204

页数：8

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