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Optimal Location of Vanadium in Muscovite and Its Geometrical and Electronic Properties by DFT Calculation

by Qiushi Zheng 1,2,3, Yimin Zhang 1,2,3,*, Tao Liu 1,2,3, Jing Huang 1,2,3, Nannan Xue 1,2 and Qihua Shi 1,2
1
School of Resource and Environmental Engineering, Wuhan University of Science and Technology, Wuhan 430081, China
2
Hubei Provincial Engineering Technology Research Center of High Efficient Cleaning Utilization for Shale Vanadium Resource, Wuhan 430081, China
3
Hubei Collaborative Innovation Center for High Efficient Utilization of Vanadium Resources, Wuhan 430081, China
*
Author to whom correspondence should be addressed.
Academic Editor: Shifeng Dai
Minerals 2017, 7(3), 32; https://doi.org/10.3390/min7030032
Received: 26 December 2016 / Revised: 17 February 2017 / Accepted: 17 February 2017 / Published: 24 February 2017
Vanadium-bearing muscovite is the most valuable component of stone coal, which is a unique source of vanadium manufacture in China. Numbers of experimental studies have been carried out to destroy the carrier muscovite’s structure for efficient extraction of vanadium. Hence, the vanadium location is necessary for exploring the essence of vanadium extraction. Although most infer that vanadium may substitute for trivalent aluminium (Al) as the isomorphism in muscovite for the similar atomic radius, there is not enough experimental evidence and theoretical supports to accurately locate the vanadium site in muscovite. In this study, the muscovite model and optimal location of vanadium were calculated by density functional theory (DFT). We find that the vanadium prefers to substitute for the hexa-coordinated aluminum of muscovite for less deformation and lower substitution energy. Furthermore, the local geometry and relative electronic properties were calculated in detail. The basal theoretical research of muscovite contained with vanadium are reported for the first time. It will make a further influence on the technology development of vanadium extraction from stone coal. View Full-Text
Keywords: vanadium; muscovite; stone coal; substitution; geometry; electronic property; DFT vanadium; muscovite; stone coal; substitution; geometry; electronic property; DFT
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Zheng, Q.; Zhang, Y.; Liu, T.; Huang, J.; Xue, N.; Shi, Q. Optimal Location of Vanadium in Muscovite and Its Geometrical and Electronic Properties by DFT Calculation. Minerals 2017, 7, 32.

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