【摘要】 基于密度泛函理论的第一性原理计算方法,构建C和CO分别与Cl₂在金红石Ti O₂ （100）面共吸附模型,预测了氯化过程中的吸附结构及其电荷属性。之后,对吸附结构的吸附能、电荷密度、差分电荷密度和态密度等进行计算分析,研究了吸附结构的稳定性及原子间的电荷分布。发现C和CO均能促使Cl₂在Ti O₂ （100）表面发生吸附反应,且C更有利于促进吸附反应的发生。结果表明:Cl₂分子单独在Ti O₂（100）表面吸附的过程为物理吸附,C和CO分别与Cl₂同时在Ti O2（100）表面吸附的过程均为化学吸附。更多还原

【Abstract】 Based on the first-principles calculations of density functional theory, co-adsorption models of C or CO with Cl₂ on rutile Ti O₂（100） surface were established. The adsorption structures and electronic properties during chlorination process were predicted. Then, the adsorption energy, charge density, electron density difference and density of state of the adsorption structures were calculated and analyzed. The stabilities of the adsorption structures and the charge distributions between atoms were studied. It was found that both C and CO could promote the adsorption reactions of Cl₂ on Ti O₂（100） surface, and C was more favorable to the adsorption process. The results show that the adsorption process of Cl₂ on Ti O₂（100） surface was physisorption, and the co-adsorption processes of C or CO with Cl₂ on Ti O₂（100） surface were chemisorptions.更多还原