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    Prediction of structural and electronic properties of Cl2 adsorbed on TiO2(100) surface with C or CO in fluidized chlorination process: A first-principles study

    Based on the first-principles calculations of density functional theory, co-adsorption models of C or CO with Cl2 on rutile TiO2 (100) surface were established. The adsorption structures and electronic properties...

    Fan Yang 杨帆, Liang-ying Wen 温良英, Qin Peng 彭琴 in Journal of Central South University (2021)