The interaction of N2 with active sites of graphite:: A theoretical study

被引:28
作者
Xu, YJ
Li, JQ
机构
[1] Univ Wales Coll Cardiff, Sch Chem, Cardiff CF10 3TB, S Glam, Wales
[2] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
[3] State Key Lab Struct Chem, Fujian 350002, Peoples R China
基金
中国国家自然科学基金;
关键词
D O I
10.1016/j.cplett.2005.02.119
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
The adsorption of N-2 on the perfect and defective graphite surfaces has been investigated employing density functional theory coupled with effective cluster models. It was found that N-2 can be chemisorbed at the edge site of armchair graphite surface and the N-N bond strength is weakened at the same time. Nevertheless, the adsorption at the edge site of zigzag surface is unstable in energy, which is distinctly different from the case of molecular oxygen as previously found at the same theoretical level. This can be attributed to the crucial effect of local edge carbon atoms arrangement of defect graphite surface. Similar adsorption behaviour could be expected for N-2 at the edge of single wall carbon nanotube. (c) 2005 Elsevier B.V. All rights reserved.
引用
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页码:249 / 253
页数:5
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