Adsorption of NO on the M/c-ZrO_2(110)(M=Ru,Rh)Surface:A Density Functional Theory Study  

作　　者：YANG Ya-Li CHEN Wen-Kai GUO Xin LI Yi ZHANG Yong-Fan 

机构地区：[1]Department of Chemistry, Fuzhou University, Fuzhou 350108, China [2]State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China

出　　处：《Chinese Journal of Structural Chemistry》2010年第7期1021-1028,共8页结构化学（英文）

基　　金：Supported by NNSFC(10676007,90922022);Foundation of State Key Laboratory of Coal Combustion(FSKLCC0814);NCETFJ(2006-HX-103,2006-HX-97) ;Foundation of Fuzhou University(2008-XQ-07,XRC-0732)

摘　　要：The adsorption of NO on the M/c-ZrOu（110） （M = Ru, Rh） surface has been studied with periodic slab model by PWgl approach of GGA within the framework of density functional theory. The results of geometry optimization indicated that the hollow site is energetically stable for Ru and Rh atoms＇ adsorption on the c-ZrO2（110） surface with adsorption energies of 207.4 and 106.3 kJ/mol, respectively. When NO is adsorbed on the M/ZrO2（110） surface, the N-down adsorption is the most stable. We also studied the adsorption of double NO on the M/c-ZrOu（110） surface. Complete linear synchronous transit and quadratic synchronous transit approaches were used to search the transition state for dissociation reaction. NO has two possible dissociation passways： （1） 2NO → N2 （g） ＋ 20 （ads）, （2） 2NO→ N20 （g） ＋ O （ads）, and the former is easier than the latter based on the calculation results.The adsorption of NO on the M/c-ZrOu（110） （M = Ru, Rh） surface has been studied with periodic slab model by PWgl approach of GGA within the framework of density functional theory. The results of geometry optimization indicated that the hollow site is energetically stable for Ru and Rh atoms＇ adsorption on the c-ZrO2（110） surface with adsorption energies of 207.4 and 106.3 kJ/mol, respectively. When NO is adsorbed on the M/ZrO2（110） surface, the N-down adsorption is the most stable. We also studied the adsorption of double NO on the M/c-ZrOu（110） surface. Complete linear synchronous transit and quadratic synchronous transit approaches were used to search the transition state for dissociation reaction. NO has two possible dissociation passways： （1） 2NO → N2 （g） ＋ 20 （ads）, （2） 2NO→ N20 （g） ＋ O （ads）, and the former is easier than the latter based on the calculation results.

关 键 词：density functional theory nitric oxide RU RH c-ZrO2 ADSORPTION 

分 类 号：O641.121[理学—物理化学] O647.3[理学—化学]