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 Ti-Cl 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.

中文翻译：

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C4和Cl2在TiO2(110)表面吸附行为的密度泛函理论分析

基于密度泛函理论（DFT）方法，基于C4簇和Cl2分子共吸附体系中的吸附能、电荷转移和态密度（DOS）研究了碳添加促进TiO2氯化的行为机制TiO2 (110) 表面。研究结果表明，C4 簇与 TiO2（110）表面上的一个 O 原子键合可以促进 Cl2 分子解离成两个与 TiO2（110）表面上的 Ti 原子和 C4 上的 C 原子键合的 Cl 原子。簇。新形成的CO键和Ti-Cl键构成了C4到Cl原子的电子转移通道，削弱了相邻的O-Ti键作用，有利于形成新的Ti-Cl和CO键。此外，C4OCl 从 TiO2（110）表面解离的趋势很明显，