(北京矿冶研究总院 矿物加工科学与技术国家重点实验室，北京 100160)
摘 要: 为了从微观层面揭示巯基乙酸钠用于黄铜矿和方铅矿浮选分离的作用机理，从量子化学计算入手，利用密度泛函方法对黄铜矿与方铅矿晶体及表面电子结构进行研究。结果表明：黄铜矿与方铅矿表面原子的电子结构性质(如能带结构、态密度、Mulliken布居等)的差异是直接影响其可浮性的根本原因。根据前线轨道理论，从能量角度比较两种矿物与药剂之间的相互作用能，揭示巯基乙酸钠可用于铜铅浮选分离的实质。
关键字: 密度泛函；黄铜矿；方铅矿；抑制剂；分离
（State Key Laboratory of Mineral Processing, Beijing General Research Institute of Mining and Metallurgy, Beijing 102600, China）
Abstract:In order to discuss the separation mechanism of copper-lead ore, the crystal and surface electronic structures of chalcopyrite and galena were studied, by density functional theory (DFT), based on quantum chemistry. The results show that differences of the electronic structure of chalcopyrite and galena could directly affect their floatabilities, such as band structure, density of states, Mulliken populations, and so on. And the frontier orbitals of chalcopyrite and galena were also calculated, from which the interaction energies between minerals and TGA were obtained and compared. So, the essence of flotation separation of copper and galena were well revealed.
Key words: density functional theory; chalcopyrite; galena; depressant; separation
