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

Qiushi Zheng,Nannan Xue,Qihua Shi,Tao Liu,Jing Huang,Yimin Zhang

doi:10.3390/min7030032

Abstract

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.

Highlights

Vanadium (V), as a steel alloy additive, is widely used in refining high-strength steels, titanium–aluminum alloys and oxidation catalysts [1], whilst its polyvalence gives it potential for development of a vanadium redox battery [2,3]
In China, V-bearing stone coal is a significant source to product vanadium compounds
The process mineralogy shows that the main minerals in stone coal include quartz (SiO2 ), muscovite (KAl2 (Si3 Al)O10 (OH)2 ), calcite (CaCO3 ), and pyrite (FeS2 )

Summary

Introduction

Vanadium (V), as a steel alloy additive, is widely used in refining high-strength steels, titanium–aluminum alloys and oxidation catalysts [1], whilst its polyvalence gives it potential for development of a vanadium redox battery [2,3]. In China, V-bearing stone coal is a significant source to product vanadium compounds. The gross reserves of stone coal in China are about 61.88 billion tons, in which the V grade generally ranges from 0.01% to 1.3% [1,4]. The process mineralogy shows that the main minerals in stone coal include quartz (SiO2 ), muscovite (KAl2 (Si3 Al)O10 (OH)2 ), calcite (CaCO3 ), and pyrite (FeS2 ). Most V in stone coal exists in the dioctahedral sheet of mica-group minerals, such as muscovite [5]. Most investigations of V extraction from stone coal essentially aim to destroy the structure of muscovite to liberate V. The accurate location of V in muscovite lattice is indispensable for further exploring the essence of V extraction from stone coal

Methods

Results

Conclusion