Abstract Scope |
With the decrease of rutile resources in the world, the exploitation and utilization of low-grade titanium resources has gradually become the focus of the world titanium smelting industry. However, the composition of low-grade titanium resources is complex and changeable with the substitution of Ti by Mg and Fe. The differences of complex oxide will generate in electronic structure, crystal structure parameters and stability, which eventually leads to changes in chlorination properties. To our knowledge, the study of electronic structure of anosovite with different components has not been systematically reported. Based on the present situation, the First-principles program package Vienna Ab Initio Simulation Package (VASP) was used to calculate the electronic structure differences of Ti3O5, MgTi2O5, FeTi2O5 and MgTi4FeO10, which has a great influence on the adsorption of chloride ions in the carbochlorination process of M3O5(M:Ti,Mg,Fe). |