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Acta Phys. Chim. Sin.  2006, Vol. 22 Issue (09): 1126-1131    DOI: 10.1016/S1872-1508(06)60052-1
Article     
Theoretical Studies of the Adsorption and Dissociation of Two NO Molecules on Cu2O(111) Surface
SUN Bao-Zhen;CHEN Wen-Kai;XU Xiang-Lan
(Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China)
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Abstract  The adsorption and dissociation of two NO molecules on Cu2O(111) surface have been studied with periodic slab model by DFT method using the generalized gradient approximation(GGA) with the Perdew-Burke-Emzerhof(PBE) exchange-correlation functional. Three kinds of structures, Cu+(NO)(NO), Cu+(NO)(ON), and Cu+(ON)(ON), with singlet and triplet states, were considered. Their corresponding adsorption energies and Mulliken charges were calculated. The calculated results indicate that in the optimized Cu+(ON)(ON) configuration, two adsorbed NO molecules form a dimeric species with a much shorter N—N bond length (about 124.4 pm). Such a configuration contributes to the dissociation of NO to Cu-O surface species, with elimination of N2 or N2O.

Key wordsDensity functional theory      Periodic slab model      NO      Cu2O(111)      Adsorption      Dimer      Dissociation     
Received: 27 March 2006      Published: 04 September 2006
Corresponding Authors: CHEN Wen-Kai     E-mail: qc2008@fzu.edu.cn
Cite this article:

SUN Bao-Zhen;CHEN Wen-Kai;XU Xiang-Lan. Theoretical Studies of the Adsorption and Dissociation of Two NO Molecules on Cu2O(111) Surface. Acta Phys. Chim. Sin., 2006, 22(09): 1126-1131.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.1016/S1872-1508(06)60052-1     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2006/V22/I09/1126

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