Wang Weiwei, Li Zhengyao, Zhu Weiyao, Hou Shaochun, Guo Chunlei
School of Civil and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China.
State Key Laboratory of Bayan Obo Rare Earth Resource Researches and Comprehensive Utilization, Baotou Research Institute of Rare Earths, Baotou 014030, China.
Molecules. 2024 Feb 28;29(5):1052. doi: 10.3390/molecules29051052.
The atomic-level structure and electronic properties of monazite were investigated using a first-principles method based on density functional theory (DFT). First, the geometric structure of monazite was optimized, followed by calculations of its Mulliken population, electron density, and density of states, which were subsequently analyzed. The findings of this analysis suggest that monazite is highly susceptible to cleavage along the {100} plane during crushing and grinding. When SPA was utilized as the collector, the recovery rate of monazite was higher than that when LF-P8 was used. The zeta potential and adsorption energy results indicated that the zeta potential after SPA adsorption tended towards negativity, and the adsorption energy was smaller, indicating that SPA exhibited stronger adsorption performance. LF-P8 was stably adsorbed on the monazite (100) surface via mononuclear double coordination. SPA was stably adsorbed on the surface of monazite (100) via binuclear double coordination. The results of this study provide valuable insights into the adsorption of monazite by commonly used flotation collectors. These findings are of substantial importance for future endeavors in designing flotation collectors capable of achieving selective monazite flotation.
采用基于密度泛函理论（DFT）的第一性原理方法研究了独居石的原子级结构和电子性质。首先，对独居石的几何结构进行了优化，随后计算了其 Mulliken 布居、电子密度和态密度，并对计算结果进行了分析。该分析结果表明，独居石在破碎和研磨过程中极易沿{100}面解理。当使用 SPA 作为捕收剂时，独居石的回收率高于使用 LF-P8 时。zeta 电位和吸附能结果表明，SPA 吸附后的 zeta 电位趋于负值，且吸附能较小，表明 SPA 表现出更强的吸附性能。LF-P8 通过单核双配位稳定吸附在独居石（100）表面。SPA 通过双核双配位稳定吸附在独居石（100）表面。本研究结果为常用浮选捕收剂对独居石的吸附提供了有价值的见解。这些发现对于未来设计能够实现独居石选择性浮选的浮选捕收剂具有重要意义。
