Fang-Yao Hu, Nan-Nan Xue, Yi-Min Zhang, Qiu-Shi Zheng, Tao Liu, Peng-Cheng Hu, Peng Liu
School of Resources and Environmental Engineering, Wuhan University of Science and Technology Wuhan 430081 Hubei Province China
State Environmental Protection Key Laboratory of Mineral Metallurgical Resources Utilization and Pollution Control Wuhan 430081 China.
RSC Adv. 2025 Jul 16;15(31):25164-25177. doi: 10.1039/d5ra03919c. eCollection 2025 Jul 15.
Vanadium is one kind of critical rare metal elements. Recently the domestic demand for vanadium has increased, and its market price has gradually climbed. In-depth study of vanadium extraction technology from shale holds obviously strategic and economic benefits. However, the difficulty of shale-hosted vanadium leaching varies due to the diverse occupancy states and grades in vanadium shale. Additionally, the complex and diverse mineral compositions, severe carbonaceous impregnation and interweaving, and poor lattice integrity complicate the localization of vanadium atoms with current detection technology, making it difficult to elucidate the impact of structural properties on vanadium release. In this paper, we use the first-principles-based density-functional theory (DFT) approach to determine that vanadium is most likely present in the octahedra of silicate mineral minerals, especially Mg-O octahedra, from both energetic and structural perspectives. This study accurately determines the occupancy of vanadium atoms in shale on an atomic scale, clarifies the nature of the ore, identifies targets for disrupting the mineral structure, and serves as a guide for the leaching of vanadium from shale.
钒是一种关键的稀有金属元素。近年来，国内对钒的需求增加，其市场价格逐渐攀升。深入研究从页岩中提取钒的技术具有明显的战略和经济效益。然而，由于钒在页岩中的赋存状态和品位各异，导致页岩型钒的浸出难度不同。此外，其矿物组成复杂多样、碳质浸染严重且相互交织，晶格完整性差，使得利用现有检测技术确定钒原子的位置变得复杂，难以阐明结构性质对钒释放的影响。在本文中，我们基于第一性原理的密度泛函理论（DFT）方法，从能量和结构角度确定钒最有可能存在于硅酸盐矿物的八面体中，特别是镁氧八面体。本研究在原子尺度上准确确定了钒原子在页岩中的占位，阐明了矿石的性质，确定了破坏矿物结构的目标，为从页岩中浸出钒提供了指导。
