In this work, a novel collector N-(N-butyl) thiophosphoric triamide (NBPT) was explored to improve the flotation of molybdenite fines. The flotation performance was evaluated through micro-flotation tests, and the interaction mechanism was investigated through Zeta potential, Fourier Transform Infrared Spectrometer (FTIR), adsorption capacity, Time of Flight Secondary Ion Mass Spectrometry (ToF-SIMS), X-ray photoelectron spectroscopy (XPS), Atomic Force Microscopy (AFM) and density functional theory (DFT) calculations. Flotation results manifested NBPT could greatly improve the flotation of molybdenite fines. Zeta potential, FTIR, adsorption capacity and AFM measurements proved NBPT was more inclined to adsorb on molybdenite surface. XPS and ToF-SIMS analysis showed NBPT chemically adsorbed on molybdenite surface via the bonding between PS groups with Mo atoms. DFT calculations reconfirmed NBPT had much stronger affinity towards edges (Eads = -657.69 kJ/mol) than faces (Eads = -39.96 kJ/mol). Moreover, NBPT strongly interacted with molybdenite edges through the hybridization of the S 3p orbital of NBPT with the Mo 4d orbital of molybdenite to form strong covalence bond. As a result, NBPT could be utilized as a potential collector to enhance the flotation of molybdenite fines.

在这项工作中，一个新颖的收集器 N-( N-丁基）硫代磷酸三酰胺（NBPT）被用来改善辉钼矿粉的浮选。通过微浮选试验评价浮选性能，并通过Zeta电位、傅里叶变换红外光谱仪（FTIR）、吸附容量、飞行时间二次离子质谱仪（ToF-SIMS）、X射线光电子能谱研究浮选作用机理(XPS)、原子力显微镜 (AFM) 和密度泛函理论 (DFT) 计算。浮选结果表明NBPT可以大大改善辉钼矿粉的浮选。Zeta电位、FTIR、吸附容量和AFM测量证明NBPT更倾向于吸附在辉钼矿表面。XPS 和 ToF-SIMS 分析表明 NBPT 通过 P 之间的键合化学吸附在辉钼矿表面S 基团与 Mo 原子。DFT 计算再次证实 NBPT 对边缘的亲和力（Eads  = -657.69 kJ/mol）比对面的亲和力（ Eads = -39.96 kJ/mol）要 强得多。此外，NBPT 通过 NBPT 的 S 3p 轨道与辉钼矿的 Mo 4d 轨道杂化形成强共价键，与辉钼矿边缘发生强烈相互作用。因此，NBPT 可用作潜在的捕收剂以增强辉钼矿细粉的浮选。