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[期刊论文]

Adsorption of NO on the M/c-ZrO2(110) (M = Ru, Rh) surface: A density functional theory study

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author:

Yang, Y.-L. (Yang, Y.-L..) [1] | Chen, W.-K. (Chen, W.-K..) [2] (Scholars:陈文凯) | Guo, X. (Guo, X..) [3] | Unfold

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Abstract:

The adsorption of NO on the M/c-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/ZrO 2(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 → N2 (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, Y.-L.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 2 ] [Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 3 ] [Guo, X.]State Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan 430074, China
  • [ 4 ] [Li, Y.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China
  • [ 5 ] [Zhang, Y.-F.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Reprint 's Address:

  • 陈文凯

    [Chen, W.-K.]Department of Chemistry, Fuzhou University, Fuzhou 350108, China

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Source :

Jiegou Huaxue

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

Cited Count:

WoS CC Cited Count:

30 Days PV: 1

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