First-principles calculations of N2O adsorption and decomposition on GaN (0001) surface

被引：9
|
作者：
Hu, Chun-Li
Chen, Yong
Li, Jun-Qian [1 ]
Zhang, Yong-Fan
机构：
[1] Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
[2] State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 438卷 / 4-6期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/j.cplett.2007.03.012
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 and decomposition of N2O on GaN (0001) surface has been explored employing density functional theory. Our calculations indicate the parallel adsorbed N2O Prefers to be dissociated on the surface, and the dissociated 0 atom is combined at fcc site, the N-N piece is adsorbed on top site of the surface or desorbed from the surface. From the potential curve of the reaction process of N2O dissociation on the surface, an energy barrier of 0.11 eV is derived, which is smaller than that of many widely studied adsorbents for N2O decomposition. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：213 / 217
页数：5
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