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

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.

Keywords

first-principles / co-adsorption model / titanium dioxide / bonding

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