Adsorption of NO on the M/c-ZrO2(110) (M = Ru, Rh) Surface: A Density Functional Theory Study

被引：0
|
作者：
Yang Ya-Li [1 ]
Chen Wen-Kai [1 ]
Guo Xin [2 ]
Li Yi [1 ]
Zhang Yong-Fan [1 ]
机构：
[1] Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
[2] Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China
来源：
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | 2010年 / 29卷 / 07期
关键词：
density functional theory; nitric oxide; Ru; Rh; c-ZrO2; adsorption; ZIRCONIA; REDUCTION; ZRO2; O-2; DISSOCIATION; HYDROCARBONS; CATALYSTS; MOLECULES; CO;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
The adsorption of NO on the Mic-ZrO2(110) (M = Ru, Rh) surface has been studied with periodic slab model by PW91 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-ZrO2(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 -> N-2 (g) + 2O (ads), (2) 2NO -> N2O (g) + O (ads), and the former is easier than the latter based on the calculation results.
引用
收藏
页码：1021 / 1028
页数：8
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