Abstract Both thioether and hydroxamate groups are excellent iron ligands. Herein, to improve the properties of hydroxamic acid and the recovery of tungsten-minerals, a surfactant containing thioether and hydroxamate groups, 2-(benzylthio)-acetohydroxamic acid (BTHA), was introduced to separate wolframite from fluorite. The properties, predicted by Density Functional Theory (DFT) calculations and Molecular Dynamics (MD), indicated that BTHA, as a multifunctional surfactant (i.e., thioether and hydroxamate groups), could enhance its hydrophobicity and selectively adsorb on the desired mineral surfaces. The experimental results of micro-flotation and contact angles confirmed BTHA had a strong collecting ability and good selectivity toward wolframite versus fluorite. The adsorption mechanism, surveyed through zeta potential, solution chemical analysis and XPS, demonstrated only electrostatic adsorption on fluorite surfaces, while chemisorption and hydrogen bonding would be produced on wolframite surfaces. The thioether and hydroxamate groups could co-absorb onto wolframite's surfaces to form Fe S bonds and five-membered hydroxamate-(O, O)-Fe rings.

中文翻译：

---

含硫醚的多功能异羟肟酸对黑钨矿与萤石分离选择性吸附机理的洞察

摘要 硫醚基团和异羟肟酸酯基团都是优良的铁配体。在此，为了改善异羟肟酸的性质和钨矿物的回收率，引入了一种含有硫醚和异羟肟酸酯基团的表面活性剂，即 2-(苄硫基)-乙酰异羟肟酸 (BTHA)，用于从萤石中分离黑钨矿。通过密度泛函理论 (DFT) 计算和分子动力学 (MD) 预测的特性表明，BTHA 作为多功能表面活性剂（即硫醚和异羟肟酸酯基团）可以增强其疏水性并选择性地吸附在所需的矿物表面上。微浮选和接触角实验结果证实了BTHA对黑钨矿与萤石的捕收能力强，选择性好。通过zeta电位考察的吸附机制，溶液化学分析和 XPS 表明，萤石表面仅发生静电吸附，而黑钨矿表面会产生化学吸附和氢键。硫醚和异羟肟酸酯基团可以共同吸附到黑钨矿表面形成 Fe S 键和五元异羟肟酸酯-(O, O)-Fe 环。