Adsorption of both CO and Cl2 on TiO2(110) surface
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Abstract:
The first principle calculation based on density functional theory(DFT) is used in this paper to investigate the adsorption behavior of CO and Cl2 on TiO2(110) surface. The behavioral mechanism of the co-adsorption of CO and Cl2 on the TiO2 (110) surface is revealed by the calculation of the adsorption structure, adsorption energy, charge density and density of states (DOS) of the system. The adsorption of both CO and Cl2 on the TiO2(110) surface was mutually reinforcing, and the average adsorption energy was -1.367 4 eV, and Cl2 could be captured by the surface Ti atom, the sd3 orbital hybridization happening on the surface Ti(5c) atom. When the adsorption reaction occurred, a transient electron flow CO→TiO2(110)→Cl was formed on the surface. The DOS showed that the strength of Ti-O bond on (110) surface was weakened, indicating that the presence of CO has a promoting effect on the chlorination of TiO2. Meanwhile, the surface O atoms was activated and the average energy of 1.418 6 eV was released as the dissociation of this O atom with CO from the surface to form CO2 molecules, which destroyed the structure of TiO2(110) and provided a good adsorption site for the next Cl2 molecules.
