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A theoretical study on CO sensing mechanism of In-doped SnO2 (110) surface

Authors :
Xu-Yan Xue
Wen-Cai Lu
Qin-Jun Zang
Wen-Hua Yang
Source :
Computational and Theoretical Chemistry. 1069:119-124
Publication Year :
2015
Publisher :
Elsevier BV, 2015.

Abstract

The CO adsorption on the In-doped SnO2 (1 1 0) surface has been studied by the first-principles calculations based on density functional theory. The study reveals that CO can be chemically adsorbed on the bridge site of the In-doped SnO2 (1 1 0) surface transforming into CO2. The favorable oxidization of CO on the surface occurs with a small reaction barrier of 1.03 eV and is exothermic by 1.72 eV. These results suggest that the In-doping can contribute to the improvement of gas sensing properties of the SnO2-based sensors for CO gas.

Details

ISSN :
2210271X
Volume :
1069
Database :
OpenAIRE
Journal :
Computational and Theoretical Chemistry
Accession number :
edsair.doi...........22e1227a09daa0377b65089e1040eca1