Density functional study of NO adsorption and direct decomposition on Rh(100) and Rh(111) surfaces

被引：0
|
作者：
Tu, XY
Tian, K [1 ]
Dai, SS
机构：
[1] Yunnan Univ, Dept Chem & Mat Engn, Kunming 650091, Peoples R China
[2] Yunnan Nationalities Univ, Sch Chem & Biotechnol, Kunming 650031, Peoples R China
来源：
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2005年 / 26卷 / 12期
关键词：
density functional theory; direct decomposition of NO; Rh (100) surface; Rh (111) surface; transition state;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The chemisorption and direct decomposition of NO on Rh(100) and Rh(111) surfaces were studied by the density functional theory( DFT) with Dmol(3) program. The calculation results show that for the Rh( 100) surface, the bridge sites are found to be the preferred adsorption site, but for the Rh( I I I) surface, the three fold hollow(hcp) sites are found to be the most stable one; the transition states were confirmed for the direct decomposition of NO on Rh ( 100) and Rh 111) surfaces by successful transition state search, and the activation energy are 161.91 kJ/mol for Rh ( 100 and 183.72 kJ/mol for Rh ( 111), respectively.
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页码：2354 / 2356
页数：3
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