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Acta Phys. -Chim. Sin.  2009, Vol. 25 Issue (08): 1629-1634    DOI: 10.3866/PKU.WHXB20090807
Article     
Adsorption and Oxidation of CO over CeO2(111) Surface
JIANG Shi-Yu, TENG Bo-Tao, YUAN Jin-Huan, GUO Xiao-Wei, LUO Meng-Fei
Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces, Institute of Physical Chemistry, Zhejiang Normal University, Jinhua 321004, Zhejiang Province, P. R. China
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Abstract  

Adsorption and oxidation of CO on a CeO2(111) surface terminated by bridging oxygen atoms were systematically investigated using density functional theory (DFT). We found that O2 adsorption on a clean CeO2(111) surface was weak physisorption; while strong chemical adsorption occurred and the O—O bond was activated with a bond length of 0.143 nmin the present of surface oxygen vacancy. CO adsorption onto a clean CeO2(111) surface and a surface with oxygen vacancies occurred through physisorption with both adsorption energies being less than 0.42 eV. With O2 adsorption onto a surface with oxygen vacancies (O2/Ov), CO might absorb strongly on the surface to form a bidentate carbonate intermediate or directly produce CO2 without an energy barrier. The carbonate intermediate might desorb as CO2 with an energy barrier of 0.28 eV using a climbing nudged elastic band (CNEB). We also found that the values of the Hubbard U parameter affected the CO adsorption energy in the presence of surface oxygen vacancies. Our results indicate that a possible effect of the ceria support on catalytic oxidation consists of O2 adsorbing onto the CeO2(111) surface with oxygen vacancies which can be easily activated to form reactive oxygen species and then take part in the CO oxidation reaction.



Key wordsAdsorption      CO      CeO2(111) surface      Oxidation      Density functional theory     
Received: 26 March 2009      Published: 11 June 2009
MSC2000:  O641  
  O647  
Corresponding Authors: TENG Bo-Tao, LUO Meng-Fei     E-mail: tbt@zjnu.cn; mengfeiluo@zjnu.cn
Cite this article:

JIANG Shi-Yu, TENG Bo-Tao, YUAN Jin-Huan, GUO Xiao-Wei, LUO Meng-Fei. Adsorption and Oxidation of CO over CeO2(111) Surface. Acta Phys. -Chim. Sin., 2009, 25(08): 1629-1634.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB20090807     OR     http://www.whxb.pku.edu.cn/Y2009/V25/I08/1629

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