(北京礦冶研究總院 礦物加工科學(xué)與技術(shù)國(guó)家重點(diǎn)實(shí)驗(yàn)室，北京 100160)
摘 要: 為了從微觀層面揭示巰基乙酸鈉用于黃銅礦和方鉛礦浮選分離的作用機(jī)理，從量子化學(xué)計(jì)算入手，利用密度泛函方法對(duì)黃銅礦與方鉛礦晶體及表面電子結(jié)構(gòu)進(jìn)行研究。結(jié)果表明：黃銅礦與方鉛礦表面原子的電子結(jié)構(gòu)性質(zhì)(如能帶結(jié)構(gòu)、態(tài)密度、Mulliken布居等)的差異是直接影響其可浮性的根本原因。根據(jù)前線軌道理論，從能量角度比較兩種礦物與藥劑之間的相互作用能，揭示巰基乙酸鈉可用于銅鉛浮選分離的實(shí)質(zhì)。
關(guān)鍵字: 密度泛函；黃銅礦；方鉛礦；抑制劑；分離
（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
