Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces

Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (12): 2354.

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Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces

TU Xue-Yan¹,TIAN Kai^1,2*,DAI Shu-Shan¹

1.Department of Chemistry and Material Engineering,Yunnan University,Kunming 650091,China;
2.School of Chemistry and Biotechnology,Yunnan Nationalities University,Kunming 650031,China

Received:2005-09-07 Online:1905-03-14 Published:1905-03-14
Contact: TIAN Kai;E-mail:tiankai2@21cn.com

Abstract

Abstract:

The chemisorption and direct decomposition of NO on Rh(100) and Rh(111) surfaces were studied by the density functional theory(DFT) with Dmol³ 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(111) 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.

Key words: Density functional theory; Direct decomposition of NO; Rh(100) surface; Rh(111) surface; Transition state, Density functional theory, Direct decomposition of NO, Rh(100) surface, Rh(111) surface, Transition state

CLC Number:

O641

TrendMD:

TU Xue-Yan,TIAN Kai,DAI Shu-Shan. Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces[J]. Chem. J. Chinese Universities, 2005, 26(12): 2354.

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Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces

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