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Journal of Nanomaterials
Volume 2016 (2016), Article ID 3087491, 9 pages
http://dx.doi.org/10.1155/2016/3087491
Research Article

Adsorption Mechanism of Cu-Doped SnO2 (110) Surface toward H2 Dissolved in Power Transformer

College of Electrical and Information Engineering, Hunan University, Changsha 410082, China

Received 4 September 2016; Accepted 13 November 2016

Academic Editor: Ajayan Vinu

Copyright © 2016 Feng Wang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The content of hydrogen is a key quantity in condition assessment and fault diagnosis of power transformer. Based on the density functional theory (DFT), the adsorption mechanism of Cu-doped SnO2 surface toward H2 has been systematically studied in this work. Firstly, the relaxation, the bond length, and overlap population of both the pure and Cu-doped SnO2 are computed. To determine the optimal doping position, the formation energies of four potential sites (i.e., , , , and ) are then compared with each other. The adsorption energy and the electronic structure of SnO2 surface are analysed and discussed in detail. Furthermore, to estimate the partial atomic charges and the electrical conductance, the Mulliken population analysis is also performed. It has been found that the bridge oxygen is the most favourable position. The partial density of states of H2 after adsorption is broadened and shifted close to the Fermi level. A large amount of charges would be transferred and then released back into its conduction band, leading to the reduction of resistance and the enhancement of sensitivity toward H2. The results of this work provide references for SnO2-based sensor design.