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Abstract：
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.
摘要：
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,优化了独居石的几何结构，然后计算其Mulliken人口，电子密度,和状态的密度，随后进行了分析。该分析的结果表明，独居石在破碎和研磨过程中极易沿{100}平面分裂。当SPA被用作收集器时，独居石的回收率高于LF-P8。zeta电位和吸附能结果表明,SPA吸附后zeta电位趋于负,吸附能量较小，表明SPA表现出较强的吸附性能。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。这项研究的结果为常用的浮选捕收剂对独居石的吸附提供了有价值的见解。这些发现对于设计能够实现选择性独居石浮选的浮选捕收剂的未来努力具有重要意义。
