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author:

Yang Ya-Li (Yang Ya-Li.) [1] | Chen Wen-Kai (Chen Wen-Kai.) [2] (Scholars:陈文凯) | Guo Xin (Guo Xin.) [3] | Li Yi (Li Yi.) [4] (Scholars:李奕) | Zhang Yong-Fan (Zhang Yong-Fan.) [5] (Scholars:章永凡)

Indexed by:

SCIE CSCD

Abstract:

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.

Keyword:

adsorption c-ZrO2 density functional theory nitric oxide Rh Ru

Community:

  • [ 1 ] [Yang Ya-Li]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Li Yi]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 4 ] [Zhang Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 5 ] [Guo Xin]Huazhong Univ Sci & Technol, State Key Lab Coal Combust, Wuhan 430074, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2010

Issue: 7

Volume: 29

Page: 1021-1028

0 . 6 2 4

JCR@2010

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 3

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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