Density Functional Theory Study of NO+CO Reaction Mechanism on the Rh(111) Surface

Chem. J. Chinese Universities

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Density Functional Theory Study of NO+CO Reaction Mechanism on the Rh(111) Surface

TIAN Kai1,2, TU Xue-Yan1*, DAI Shu-Shan1

1. School of Chemical Science and Technology, Yunnan University, Kunming 650091, China;2. School of Chemistry and Biotechnology, Yunnan Nationalities University, Kunming 650031, China

Received:2008-09-28 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
Contact: TU Xue-Yan

Abstract

Abstract: The NO+CO reaction mechanism on the Rh(111) surface were studied by the plane-wave density functional theory(DFT) with CASTEP program. The main elementary steps are taken into account, namely: NO dissociation,CO2 and N2 production, through the formation of the N2O intermediary species, and the classical N+N recombination.The transition states were confirmed for the main elementary steps by successful transition state search, and the activation energy were calculated, respectively.

Key words: Density functional theory, NO+CO reaction, Rh(111) surface, Surface reaction mechanism, Transition state

CLC Number:

O641

TrendMD:

TIAN Kai1,2, TU Xue-Yan1*, DAI Shu-Shan1. Density Functional Theory Study of NO+CO Reaction Mechanism on the Rh(111) Surface[J]. Chem. J. Chinese Universities, doi: .

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Density Functional Theory Study of NO+CO Reaction Mechanism on the Rh(111) Surface

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