Abstract
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 during chlorination process were predicted. Then, the adsorption energy, charge density, electron density difference and density of state of the adsorption structures were calculated and analyzed. The stabilities of the adsorption structures and the charge distributions between atoms were studied. It was found that both C and CO could promote the adsorption reactions of Cl2 on TiO2 (100) surface, and C was more favorable to the adsorption process. The results show that the adsorption process of Cl2 on TiO2(100) surface was physisorption, and the co-adsorption processes of C or CO with Cl2 on TiO2(100) surface were chemisorptions.
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