HUANG Jun1, LI Rongxing1, XIE Gang2,3, TIAN Lin2,3, YANG Ni2,3, YU Xiaohua1, LI Wei1
1 Metallurgy and Energy Engineering College, Kunming University of Science and Technology, Kunming 650093; 2 Kunming Metallurgy Research Institute, Kunming 650031; 3 State Key Laboratory of Common Associated Non-Ferrous Metal Resources Pressure Hydrometallurgy Technology, Kunming 650500;
Abstract: The paper studied the oxygen adsorption of the TiCl4 molecules in TiO2(110) on the surface of the bridge by using the density functional theory of plane wave turns potential method, based on which the stable adsorption configurations of adsorption energy, charge density and charge density difference, the density of electronic states, Mulliken charge, and Mulliken population were calculated and analyzed. The research revealed that the TiCl4 could not be adsorbed in the surface of complete crystal cell while on the surface of the cell with oxygen vacancy, the adsorption of TiCl4 molecules showed its high downward stability and the adsorption process is exothermic reaction. When the surface oxygen vacancy density were 12.5% and 25%, the surface adsorption energy downward could respectively be -29.780 9 kJ·mol-1and -48.641 9 kJ·mol-1, which showed that the higher the density of oxygen vacancy was, the adsorption would be stronger. The band gap reduced from 1.304 eV to 0. 074 eV and 0.015 eV respectively. In addition, the band gap changed narrow which indicated that the higher the density of oxygen vacancy was, the narrower the width of band gap would be. The charge that TiCl4 molecules transferred to the cell surface was 0.2 eV and 0.26 eV. This results conveyed that with the increase of surface oxygen vacancy density, the charge that TiCl4 molecules transferred to the cell surface increased, and the oxygen reaction of surface to molecules would be intenser.
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2018, Vol. 32 
