Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (09): 1126-1131.doi: 10.1016/S1872-1508(06)60052-1

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Theoretical Studies of the Adsorption and Dissociation of Two NO Molecules on Cu2O(111) Surface

SUN Bao-Zhen;CHEN Wen-Kai;XU Xiang-Lan   

  1. (Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China)
  • Received:2006-03-27 Revised:2006-05-18 Published:2006-09-04
  • Contact: CHEN Wen-Kai E-mail:qc2008@fzu.edu.cn

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 words: Density functional theory, Periodic slab model, NO, Cu2O(111), Adsorption, Dimer, Dissociation