It is important to study the adsorption behavior of Cl₂ molecules on the TiC surface and the formation and transfer of reaction products to understand and to regulate the low-temperature chlorination reaction process of carbonized titanium-bearing slag. Based on the first-principles ab initio calculation method of density functional theory (DFT), the adsorption models of Cl₂ molecules on the TiC (100) intact surface and the surface with carbon vacancy are established, and the adsorption structures, electronic properties, differential charge density and partial density of states (PDOS) are calculated and analyzed. The formation process and the optimal formation path of the adsorption reaction product are explored. The investigated results indicate that the Cl atoms in the system bonded to the surface Ti atoms are more stable than the structure formed by bonding to the surface C atoms. The electron flow direction is Ti → C and Ti → Cl. In the reaction of TiC with Cl₂ molecules, the TiCl₃ intermediate is easier to form than the TiCl₂ intermediate. The energy barrier to be overcome to form the TiCl₃ intermediate is lower and the energy to be supplied is easily met by external conditions. TiCl₃ is then further chlorinated to form TiCl₄.

研究Cl ₂分子在TiC表面的吸附行为以及反应产物的形成和转移对于了解和调控碳化含钛渣的低温氯化反应过程具有重要意义。基于密度泛函理论(DFT)第一性原理从头计算方法，建立了Cl _{2的吸附模型}建立了TiC(100)完整表面和碳空位表面上分子的吸附结构、电子性质、微分电荷密度和部分态密度(PDOS)。探索了吸附反应产物的形成过程和最佳形成路径。研究结果表明，体系中与表面Ti原子键合的Cl原子比与表面C原子键合形成的结构更稳定。电子流方向为Ti→C和Ti→Cl。_{在TiC与Cl 2}分子的反应中，TiCl _{3中间体比TiCl 2}中间体更容易形成。形成TiCl _{3需要克服的能垒}中间体较低，所供给的能量容易被外界条件满足。TiCl ₃然后进一步氯化形成TiCl ₄。