Abstract
For SnO2 (110) surface, one bridge lattice oxygen was removed and then one oxygen molecule perpendicular to the oxygen vacancy position was absorbed. Based on the density functional theory, the electronic structure and gas sensing property of CO on different Pt concentration doped SnO2 (110) surface is studied. The results show that the adsorption energy decreases and the electron concentrations at the Fermi level increase after Pt doping, in which the minimum adsorption energy is −2.71 eV and the biggest electron value is 12.64 eV. Combined with The charge density difference (CDD) analysis, the SnO2(110) surface may have the best gas sensing property when Pt doping concentration is 4.17%. From the charge population, it is found that the pure SnO2(110) surface loses 0.10e electrons to CO, and the SnO2(110) surface gets electrons from CO after Pt doping, which means Pt doping can enhance the oxidation capacity of SnO2(110) surface.
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