科研之友
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摘要
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 H-2 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., Sn-5c, Sn-6c, Sn5c-s, and Sn6c-s) 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 H-2 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 H-2. The results of this work provide references for SnO2-based sensor design.
- 出版日期2016
- 单位湖南大学
