The location of adsorbed hydrogen in graphite nanostructures

被引：39

作者：

Sha, XW ^{[1
]}

Jackson, B ^{[1
]}

机构：

[1] Univ Massachusetts, Dept Chem, Amherst, MA 01003 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2004年 / 126卷 / 40期

关键词：

D O I：

10.1021/ja0472836

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Recent experiments suggest that the high hydrogen storage capacity in graphite nanostructures might be associated with adsorption on the edges. First-principles calculations are used to study the structure and energetics of H chemisorption on graphite zigzag edges. The properties of both singly and doubly hydrogenated edges are examined. Molecular hydrogen can dissociatively adsorb on the edge directly, with small activation barriers to the formation of either singly or doubly hydrogenated structures. A new model for the location of adsorbed H is proposed.

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页码：13095 / 13099

页数：5

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