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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., Sn5c, Sn6c, Sn5c-s, anddoi:10.1155/2016/3087491 fatcat:guziayy7gndbhgbwybo6zhhomq