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

Pan Deng; Dachun Liu; Xiumin Chen; Wenlong Jiang; Lingxin Kong; Liang Li

Journal of Materials Research and Technology (Mar 2022)

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

Pan Deng,
Dachun Liu,
Xiumin Chen,
Wenlong Jiang,
Lingxin Kong,
Liang Li

Affiliations

Pan Deng: National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, Yunnan, PR China; State Key Laboratory of Complex Nonferrous Metal Resources Clear Utilization in Yunnan Province, Kunming, 650093, Yunnan, PR China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, PR China
Dachun Liu: National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, Yunnan, PR China; State Key Laboratory of Complex Nonferrous Metal Resources Clear Utilization in Yunnan Province, Kunming, 650093, Yunnan, PR China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, PR China; Corresponding author.
Xiumin Chen: National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, Yunnan, PR China; State Key Laboratory of Complex Nonferrous Metal Resources Clear Utilization in Yunnan Province, Kunming, 650093, Yunnan, PR China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, PR China; Corresponding author.
Wenlong Jiang: National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, Yunnan, PR China; State Key Laboratory of Complex Nonferrous Metal Resources Clear Utilization in Yunnan Province, Kunming, 650093, Yunnan, PR China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, PR China
Lingxin Kong: National Engineering Laboratory of Vacuum Metallurgy, Kunming University of Science and Technology, Kunming, 650093, Yunnan, PR China; State Key Laboratory of Complex Nonferrous Metal Resources Clear Utilization in Yunnan Province, Kunming, 650093, Yunnan, PR China; Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming, 650093, PR China
Liang Li: State Key Laboratory of Vanadium and Titanium Comprehensive Utilization, Pangang Group Research Institute Co.Ltd, Panzhihua, 617000, China

Journal volume & issue: Vol. 17
pp. 459 – 466

Abstract

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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.

Published in Journal of Materials Research and Technology

ISSN: 2238-7854 (Print); 2214-0697 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Technology: Mining engineering. Metallurgy
Website: https://www.journals.elsevier.com/journal-of-materials-research-and-technology/

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