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author:

Xu, Xiang-Lan (Xu, Xiang-Lan.) [1] | Yang, E. (Yang, E..) [2] | Li, Jun-Qian (Li, Jun-Qian.) [3] | Li, Yi (Li, Yi.) [4] (Scholars:李奕) | Chen, Wen-Kai (Chen, Wen-Kai.) [5] (Scholars:陈文凯)

Indexed by:

EI Scopus SCIE

Abstract:

The reaction mechanisms for CO catalytic oxidation by N2O or O-2 on the Co3O4(110) surface were studied by DFT slab calculations. CO chemisorbs preferably at a surface Co3+ site. After the Co3+ site is completely covered, CO adsorbs at the neighboring twofold coordinated surface oxygen atom bonded to Co2+ and Co3+ cations, resulting in the formation of CO2 and an oxygen vacancy with a low energy barrier of 0.033 eV, which rationalizes the experimental observation that Co3O4-based systems are active for CO oxidation at low temperatures. N2O or O-2 interacts with the oxygen vacancy site to regenerate the surface, leaving N-2 or the activated O-2(-) species to be attacked by the second CO to yield CO2 to proceed with the catalytic cycle. The CO oxidation reaction follows the Marsvan Krevelen mechanism.

Keyword:

chemisorption density functional calculations oxidation oxygen vacancy reaction mechanisms

Community:

  • [ 1 ] [Xu, Xiang-Lan]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 2 ] [Li, Jun-Qian]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 3 ] [Li, Yi]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 4 ] [Chen, Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350108, Peoples R China
  • [ 5 ] [Yang, E.]Fujian Normal Univ, Coll Chem & Mat Sci, Fuzhou 350007, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, Jun-Qian]Fuzhou Univ, Dept Chem, Qi Shan Campus,2 Xue Yuan Rd, Fuzhou 350108, Peoples R China

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Source :

CHEMCATCHEM

ISSN: 1867-3880

Year: 2009

Issue: 3

Volume: 1

Page: 384-392

3 . 8 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:4

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 81

SCOPUS Cited Count: 84

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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