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Issue 24, 2014
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Direct CO oxidation by lattice oxygen on the SnO2(110) surface: a DFT study

Zhansheng Lu,a  Dongwei Ma,b  Lin Yang,c  Xiaobing Wang,c  Guoliang Xua  and  Zongxian Yang*a 
Author affiliations

* Corresponding authors

a College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, China
E-mail: yzx@henannu.edu.cn

b School of Physics, Anyang Normal University, Anyang 455000, China

c School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, China

Abstract

As a noble-metal-free catalyst for CO oxidation, SnO2 has sparked worldwide interest owing to its highly reactive lattice oxygen atoms and low cost. The current density functional theory (DFT) results demonstrate the process of CO oxidation by lattice oxygen on the SnO2(110) surface and the recovery of the reduced surface by O2. It is found that CO can be easily oxidized on the SnO2(110) surface following the Mars–van Krevelen mechanism. The adsorbed oxygen turns into various oxygen species by transferring electron(s) to the chemisorbed oxygen, which is only found on the partially reduced SnO2−x surface, but not on the perfect SnO2(110) surface: O2(gas) ↔ O2(ad) ↔ O2−(ad) ↔ O22−(ad) ↔ O2−(lattice) + O−(ad). The calculated stretching frequencies would help to distinguish the various adsorbed species observed in experiment and of course help in the assignment of vibrational modes in the experimental spectra.

Graphical abstract: Direct CO oxidation by lattice oxygen on the SnO2(110) surface: a DFT study

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Publication details

The article was received on 06 Feb 2014, accepted on 28 Apr 2014 and first published on 28 Apr 2014


Article type: Paper
DOI: 10.1039/C4CP00540F
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 12488-12494
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    Direct CO oxidation by lattice oxygen on the SnO2(110) surface: a DFT study

    Z. Lu, D. Ma, L. Yang, X. Wang, G. Xu and Z. Yang, Phys. Chem. Chem. Phys., 2014, 16, 12488
    DOI: 10.1039/C4CP00540F

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