Density functional theory study on vanadium selective leaching separation from iron in stone coal via Fe2O3 (001) surface passivation

When vanadium is extracted from stone coal, iron impurities readily precipitate and reduce the purity of the vanadium product. Thus, separating vanadium from iron impurities at source is essential. The mechanism of surface passivation of Fe2O3 (001) for the selective leaching separation of vanadium from iron in stone coal was established in the present work. Analysis of mineral phase transformation and microscopic morphology indicates that Fe2O3 in stone coal can undergo a reaction with HF and F-. Subsequently, the hematite surface was covered with FeF3 passivation layer, resulting in the inhibition of hematite dissolving reaction. The results of density functional theory (DFT) computations demonstrate that the HF and F- can reform the Fe2O3 (001) surface via sedimentary behavior at mineral interface, and the adsorption energy can be down to -99.93 kJ/mol for the Fadsorption configuration. During sulfuric acid leaching with CaF2 as an aiding agent, the transfer of electrons from Fe atoms to F atoms can weaken the stable Fe-F bonds and decrease the reactive activation of Fe atoms in Fe2O3. This study demonstrates the separation of vanadium from iron by means of hematite passivation in the attendance of fluoride at the atomic level of analysis.