Density Functional Theory Analysis of the Adsorption Behavior of C 4 and Cl 2 on the TiO 2 (110) Surface
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https://doi.org/10.1007/s11837-020-04285-3 Ó 2020 The Minerals, Metals & Materials Society
INTERFACIAL STABILITY IN MULTI-COMPONENT SYSTEMS
Density Functional Theory Analysis of the Adsorption Behavior of C4 and Cl2 on the TiO2 (110) Surface LIANGYING WEN ,1,2,6 JIE QIN,1,4 YAN ZHAO,1,2 SHENGYUN SHI,1,5 FAN YANG,1,2 SHENGFU ZHANG,1,2,7 and ZHONGQING YANG3 1.—School of Materials Science and Engineering, Chongqing University, Chongqing 400044, China. 2.—Chongqing Key Laboratory of Vanadium-Titanium Metallurgy and Advanced Materials, Chongqing University, Chongqing 400044, China. 3.—School of Power Engineering, Chongqing University, Chongqing 400044, China. 4.—State Key Laboratory of Vanadium and Titanium Resources Comprehensive Utilization, Pangang Group Research Institute Co., Ltd, Panzhihua 617000, China. 5.—Contemporary Amperex Technology Co. Limited, Ningde 832003, Fujian, China. 6.—e-mail: [email protected]. 7.—e-mail: [email protected]
Based on the density functional theory (DFT) method, the behavioral mechanism of carbon addition to promote TiO2 chlorination is investigated based on the adsorption energy, charge transfer and density of states (DOS) in the coadsorption system of a C4 cluster and a Cl2 molecule on the TiO2 (110) surface. The investigated results indicate that C4 cluster bonding with an O atom on the TiO2 (110) surface could promote the Cl2 molecule to dissociate into two Cl atoms that bond with the Ti atom on the TiO2 (110) surface and a C atom of the C4 cluster. The newly formed C-O bond and Ti-Cl bond constitute the channel of electron transfer from C4 to the Cl atom and weaken the adjacent O-Ti bonding effect, which are conducive to the formation of new TiCl and C-O bonds. Moreover, the tendency of C4OCl dissociation from the TiO2 (110) surface is obvious, forming oxygen vacancy defects for the next Cl atom adsorption.
INTRODUCTION Titanium tetrachloride (TiCl4) is widely used to produce titanium pigment and titanium sponge as an intermediate material. Both the fluidized carbochlorination method and carbon addition phenomena used to significantly increase the chlorination reaction rate of TiO2 have received extensive attention worldwide.1–6 However, it is difficult for the corresponding explanations based on thermodynamic calculations and kinetic experiments to reveal the essence of the significant increase in the carbochlorination rate of TiO2.6–9 This motivated us to investigate the surface chemistry, especially the adsorption and reaction behavior of chlorine on titanium oxide with carbon. The first-principles ab initio calculation method of density functional Jie Qin, Yan Zhao, Shengyun Shi and Fan Yang have contributed equally to this work. (Received January 17, 2020; accepted July 5, 2020)
theory (DFT) has proven to be a useful tool for the elucidation of the properties, reactions, interactions and diffusion processes of chemical substances on metal and metal oxides.10–15 Perron et al.10 calculated the different crystal types of TiO2 using DFT. They compared the stability of diffe
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