Mechanism of Selective Chlorination of Fe from Fe2SiO4 and FeV2O4 Based on Density Functional Theory

Vanadium slag is an important resource containing valuable elements such as Fe, V, Ti, and so on. A novel selective chlorination method for extracting these from vanadium has been proposed recently. The methods could recover with a high recovery ratio less of environmental burden, while the study on mechanism at atom level was still insufficient. Fe2SiO4 FeV2O4 are two main phases slag, iron element can be selectively extracted via NH4Cl. NH4Cl decomposes into NH3 gas HCl gas, which true agent. As result, reactions were firstly calculated using FactSage 8.0. Then, this paper studied characteristics adsorption Fe2SiO4(010) surface FeV2O4(001) Fe-terminated Fe DFT calculations. processes involved removing O atoms them gas. in chlorinated because adsorb site but not silicon site. electronegativity gap between V more significant than that elements.