Leaching is the continuous separation of elements from the mineral surface which is composed of coordination polyhedrons of atoms. The interaction between surface elements and the leaching agent is the prerequisite for separation. Density functional theory calculations are used to reveal the interaction between leaching agent ions (H+), activator agent ions (Mn4+), and the vanadium-containing biotite surface. According to the calculation results, the oxidative activation acid-leaching process is simulated. In the oxidative activation acid-leaching process, the surface oxygen atoms first absorb hydrogen ions to complete the hydroxylation process and then combines hydrogen ions again to form water molecules. And when the surface tetrahedron has oxygen defects, the oxidant ions can further corrode the tetrahedral structure with oxygen defects. This corrosion can destroy tetrahedral structures. When the tetrahedral structure is destroyed, cations are released from the mineral surface into the solution. In this study, the corrosion behavior of the oxidant ion and its effect on the leaching rate is found. The separation of atoms from the surface under oxidative activation leaching environments is simulated at the atomic level, and the mechanism of the activated leaching process is revealed by electron probe, scanning electron microscopy, infrared, and other methods.

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