Carbochlorination mechanism of low-grade titanium slag: Ab initio molecular dynamic simulation

The carbochlorination process of low-grade titanium slag and the formation mechanism of intermediate products are difficult to completely explain at the microscopic level. According to the phase and chemical composition of low-grade titanium slag, MgTi4FeO10 was used to study the carbochlorination mechanism. The effects of the Fe and Mg in the complex oxide on the chlorination rate and the important roles of C were elucidated by ab initio molecular dynamic (AIMD) simulation. The difference in the adsorption behavior of the intermediate product COCl2 on MgTi4FeO10(011) and TiO2(110) was also analyzed. Thermodynamics, AIMD simulation, the adsorption configuration of COCl2 and experimental results indicated that the presence of rutile is the bottleneck restricting the high efficiency chlorination of low-grade titanium slag. This study is expected to provide ideas for the further improvement of the chlorination efficiency and rate of low-grade titanium slag.