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
相关论文
共 50 条
  • [1] Adsorption of NO on the M/c-ZrO2（110）(M=Ru,Rh)Surface:A Density Functional Theory Study
    YANG Ya-Li~a CHEN Wen-Kai~(a②) GUO Xin~b LI Yi~a ZHANG Yong-Fan~a a(Department of Chemistry
    结构化学, 2010, 29 (07) : 1021 - 1028
  • [2] Density Functional Theory Study of H2O Adsorption and Decomposition on Cubic ZrO2(110) Surface
    Yang Yali
    Lu Chunhai
    Huang Juan
    Li Yi
    Chen Wenkai
    CHINESE JOURNAL OF CATALYSIS, 2009, 30 (04) : 328 - 334
  • [3] Density Functional Theory Study of H2S Adsorption and Decomposition on Cubic ZrO2 (110) Surface
    Yang Ya-Li
    Chen Wen-Kai
    Lu Chun-Hai
    Guo Xin
    CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2009, 25 (08) : 1457 - 1463
  • [4] A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface
    Chen Zhanhong
    Ding Kaining
    Xu Xianglan
    Li Junqian
    CHINESE JOURNAL OF CATALYSIS, 2010, 31 (01) : 49 - 55
  • [5] Density Functional Theory Study of Ozone Adsorption on CuO(110) Surface
    Qin Wu
    Li Xin
    Meng Xiang-Li
    Qiang Liang-Sheng
    CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2009, 30 (01): : 164 - 169
  • [6] Adsorption of Cysteine on the Au(110)-surface: A Density Functional Theory Study
    Hoeffling, B.
    Ortmann, F.
    Hannewald, K.
    Bechstedt, F.
    HIGH PERFORMANCE COMPUTING IN SCIENCE AND ENGINEERING '09, 2010, : 53 - +
  • [7] Density functional theory study of cyanide adsorption on the sphalerite (110) surface
    Qiu, Tingsheng
    Nie, Qingmin
    He, Yuanqing
    Yuan, Qinzhi
    APPLIED SURFACE SCIENCE, 2019, 465 : 678 - 685
  • [8] Zirconia (110) surface adsorption behavior - A density functional theory study
    Jalili, Seifollah
    Keshavarz, Mohammad
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1173
  • [9] Density functional theory study of NO adsorption on the transition metal M (M=Cu, Fe and Mn) modified TiO2 surface
    Jiang, Meiyi
    Yang, Kun
    Liu, Yancheng
    Yao, Li
    PHYSICA B-CONDENSED MATTER, 2023, 668
  • [10] Density functional theory study of adsorption of H2O on γ-U(110) surface
    Zhu, S-L
    Yang, Y-X
    Zhang, Z-F
    Liu, X-H
    Tian, X-F
    Yu, Y.
    Li, D.
    INDIAN JOURNAL OF PHYSICS, 2023, 97 (08) : 2297 - 2306
12345