Prediction of Structural and Electronic Properties of C and Cl2 Adsorbed on the Rutile TiO2 (110) Surface.

Abstract

The study of the adsorption mechanism of C and Cl2 on the TiO2 (110) surface is of great significance for the formulation of the technological parameters in the fluidized chlorination process. Based on the first-principles calculations of density functional theory, the co-adsorption models of C and Cl2 on the rutile TiO2 (110) surface under different ratios were established. The adsorption structure, adsorption energy, charge density, and density of states were calculated and analyzed to reveal the reaction mechanism of C and Cl2 adsorbed on the rutile TiO2 (110) surface under different ratios. The results showed that with the increase of the ratio of C atoms in the reaction process, the complete adsorption possibility of Cl atoms on the surface of TiO2 (110) increased. Both Ti6c and C atoms were electron providers, while O3c and O2c were electron acceptors. The bonding interactions between C and O2c or C and Cl atoms were stronger, and the stabilities were higher. When C bonded with O2c and two Cl atoms, respectively, the overlapping peak width of C and O2c atoms was greater at the high energy level, and the electron delocalization was enhanced, and more electrons were transferred around the two Cl atoms. When C bonded with O2c and one Cl atom, respectively, the electron activity at the low energy level was higher, and the stability of the chemical bond was lower.