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采用DFT/B3LYP方法研究了TiO2 ( 110 )的完整和氧缺陷表面的弛豫构型 ,并对O2 在氧缺陷表面的三种可能吸附构型进行了优化 ,计算了它们的吸附能、振动频率和重叠布居 .分析并预测了吸附后可能产生的物种 .本文的计算结果与XPS ,TPD和ELS等实验吻合
The DFT / B3LYP method was used to study the relaxation behavior of the complete and oxygen-deficient TiO2 (110) surfaces. Three possible adsorption configurations of O2 on the oxygen-deficient surfaces were optimized. Their adsorption energies, vibrational frequencies And overlapping population.Analyzing and predicting the possible species after adsorption.The calculation results of this paper are in good agreement with those of XPS, TPD and ELS