Based on the first-principles calculations of density functional theory, co-adsorption models of C or CO with Cl₂ on rutile TiO₂ (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 TiO₂ (100) surface, and C was more favorable to the adsorption process. The results show that the adsorption process of Cl₂ on TiO₂(100) surface was physisorption, and the co-adsorption processes of C or CO with Cl₂ on TiO₂(100) surface were chemisorptions.

基于密度泛函理论的第一性原理计算，建立了C或CO与Cl ₂在金红石型TiO ₂（100）表面的共吸附模型。预测了氯化过程中的吸附结构和电子性质。然后，计算并分析了吸附结构的吸附能，电荷密度，电子密度差和状态密度。研究了吸附结构的稳定性以及原子之间的电荷分布。发现C和CO均可以促进Cl ₂在TiO ₂（100）表面上的吸附反应，并且C更有利于吸附过程。结果表明，Cl ₂的吸附过程在TiO ₂（100）表面上的吸附是物理吸附，C或CO与Cl ₂在TiO ₂（100）表面上的共吸附过程是化学吸附。