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Coadsorption of CO and NO on the Cu2O(111) surface: A periodic density functional theory study

J. Chem. Phys. 131, 174503 (2009); doi:10.1063/1.3251055

Published 2 November 2009

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Bao-Zhen Sun,1 Wen-Kai Chen,1 and Yi-Jun Xu1,2
1College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350108, People's Republic of China
2College of Chemistry and Chemical Engineering and Research Institute of Photocatalysis, State Key Laboratory Breeding Base of Photocatalysis, Fuzhou University, Fuzhou 350002, People's Republic of China
Coadsorption of carbon monoxide (CO) and nitric oxide (NO) on the Cu2O(111) surface was studied using periodic density functional theory calculations. It is interesting to find that CO+NO on Cu2O(111) could react to form adsorbed NCO surface species. Coadsorption of CO and NO could give rise to the formation of a O–C[centered ellipsis]N–O complex well bound to the Cu2O(111) surface, in which both the C–O and N–O bonds are greatly activated and the C–N bond is formed. Consequently, the reaction of CO with NO to form adsorbed NCO and CNO species may occur, for which it is disclosed that NCO formation is more possible than CNO formation both thermodynamically and kinetically. In addition, our calculations of searching transition states reveal that it is facile for NCO formation both kinetically and thermodynamically when CO+NO reaction takes place at CuCUS site, and is impossible when this reaction takes places at Ovac site. Moreover, CO2 species cannot form when CO+NO reaction occurs at Ovac site. Therefore, oxygen vacancy on Cu2O(111) does not play a positive role on CO+NO reaction to forming NCO, CNO, or CO2 species. ©2009 American Institute of Physics
History: Received 3 July 2009; accepted 28 September 2009; published 2 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174503/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.65.+r
    Surface and interface chemistry; heterogeneous catalysis at surfaces
  • 68.43.Mn
    Adsorption kinetics
  • 82.20.Db
    Transition state theory and statistical theories of rate constants (chemical kinetics)
  • 82.20.Hf
    Product distribution in chemical kinetics
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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