Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr_2O_4 (100) Surface  

作　　者：徐香兰 陈展虹 陈文凯 李俊篯 

机构地区：[1]Department of Chemistry, Fuzhou University,Fuzhou 350108, China [2]Department of Information Technology, Fujian Education College,Fuzhou 350001, China

出　　处：《Chinese Journal of Structural Chemistry》2008年第8期927-932,共6页结构化学（英文）

基　　金：the National Natural Science Foundation of China (No. 20673019);the Important Special Foundation of Fujian Province (No. 2005HZ01-2-6);Natural Education Department Foundation of PhD Unit (No. 20050386003)

摘　　要：Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu^2＋, Cr^3＋ and bridge Cr^3＋ sites （b-Cr^3＋） on the normal spinel CuCr2O4 （100） surface has been carried out by density functional theory calculations. The results show that the formed N-down and O-down NO dimers are negatively charged. The formation of stable O-down dimers on the surface leads to the great elongation of N-O bond, which contributes to the NO reduction. The transition-state calculations indicate that the decomposition of O-down NO dimer at the b-Cr^3＋ site is most favorable and N2O is the major reduction product.Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu^2＋, Cr^3＋ and bridge Cr^3＋ sites （b-Cr^3＋） on the normal spinel CuCr2O4 （100） surface has been carried out by density functional theory calculations. The results show that the formed N-down and O-down NO dimers are negatively charged. The formation of stable O-down dimers on the surface leads to the great elongation of N-O bond, which contributes to the NO reduction. The transition-state calculations indicate that the decomposition of O-down NO dimer at the b-Cr^3＋ site is most favorable and N2O is the major reduction product.

关 键 词：NO dimer copper chromite （CuCr2O4） （100） surface 

分 类 号：O647.31[理学—物理化学]