Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism

Hui-Ying Li; Hai-Feng Wang; Yang-Long Guo; Guan-Zhong Lu; P. Hu

doi:10.1039/C1CC11226K

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Exchange between sub-surface and surface oxygen vacancies on CeO₂(111): a new surface diffusion mechanism†

Hui-Ying Li,^ab Hai-Feng Wang,^ac Yang-Long Guo,^a Guan-Zhong Lu*^ab and P. Hu*^ac

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* Corresponding authors

^a Key Laboratory for Advanced Materials, Research Institute of Industrial Catalysis, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China
E-mail: gzhlu@ecust.edu.cn

^b School of Chemical and Environmental Engineering, Shanghai Institute of Technology, 120 Caobao Road, Shanghai, P. R. China

^c School of Chemistry and Chemical Engineering, The Queen's University of Belfast, Belfast BT9 5AG, U.K
E-mail: p.hu@qub.ac.uk

Abstract

Using first principles calculations for O vacancy diffusion on CeO₂(111), we locate a surface diffusion mechanism, the two-step O vacancy exchange one, which is more favored than the most common hopping mechanism. By analyzing the results, we identify quantitatively the physical origin of why the two-step exchange mechanism is preferred.

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Article information

DOI: https://doi.org/10.1039/C1CC11226K
Article type: Communication
Submitted: 01 Mar 2011
Accepted: 04 Apr 2011
First published: 26 Apr 2011

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Chem. Commun., 2011,47, 6105-6107

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Exchange between sub-surface and surface oxygen vacancies on CeO₂(111): a new surface diffusion mechanism

H. Li, H. Wang, Y. Guo, G. Lu and P. Hu, Chem. Commun., 2011, 47, 6105 DOI: 10.1039/C1CC11226K

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