Modeling the Carbothermal Chlorination Mechanism of Titanium Dioxide in Molten Salt Using a Deep Neural Network
Enhao Zhang1, Xiumin Chen1,2, Jie Zhou1
1National Engineering Research Center of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming 650093, China.
Materials (Basel, Switzerland)
|February 13, 2025
Summary
This study reveals the mechanism of titanium dioxide chlorination in molten salts using advanced molecular dynamics. It shows chloride ions from NaCl are key to producing titanium tetrachloride, improving efficiency and reducing waste.
Area of Science:
- Materials Science
- Chemical Engineering
- Computational Chemistry
Background:
- Molten salt chlorination is crucial for titanium tetrachloride production.
- Understanding reaction mechanisms is vital for improving efficiency and minimizing waste salt.
Purpose of the Study:
- To elucidate the carbon chlorination reaction mechanism in molten salts for titanium tetrachloride production.
- To investigate the role of chloride ions in the transformation of titanium dioxide.
Main Methods:
- Combined ab initio molecular dynamics (AIMD) and deep potential molecular dynamics (DeePMD) simulations.
- Utilized DeePMD for larger spatial and longer time scale simulations.
- Experimental validation of key findings.
Main Results:
- Comprehensively revealed the mechanism of titanium dioxide transforming into titanium tetrachloride.
- Elucidated the presence forms and conversion pathways of chlorine species.
- Demonstrated that chloride ions from NaCl directly chlorinate titanium dioxide.
- DeePMD accurately predicted chloride ion self-diffusion coefficients in NaCl.
Conclusions:
- Chloride ions play a direct role in the molten salt chlorination of titanium dioxide.
- The study provides a mechanistic understanding to optimize titanium tetrachloride production.
- Computational methods, particularly DeePMD, are effective for studying complex reaction dynamics.
