闪锌矿表面铅活化及黄药吸附的密度泛函理论研究

采用密度泛函理论对闪锌矿Pb²⁺替换活化和PbOH⁺吸附活化开展了模拟研究,同时研究了铅活化对闪锌矿表面黄药吸附的影响。计算结果表明,PbOH⁺吸附活化比Pb²⁺取代活化在能量上更容易发生。Pb²⁺活化的闪锌矿表面,黄药的S与表面Pb作用距离略大于铅硫原子半径之和,相互作用较弱;而在PbOH⁺活化的闪锌矿表面,黄药的S与表面Pb作用距离略小于铅硫原子半径之和,相互作用更强。态密度分析表明,在PbOH⁺活化的闪锌矿表面,黄药S原子的3p态和Pb原子的6p态发生了轨道杂化现象。Mulliken电荷分析表明,黄药与PbOH⁺活化的闪锌矿表面有更多的电荷转移。

Density Functional Theory(DFT)Study of Lead Activation and Xanthate Adsorption on Sphalerite Surface

Density functional theory was used to simulate Pb²⁺substitution activation and PbOH⁺adsorption activation of sphalerite,and the effect of lead activation on adsorption of xanthate was also studied.The results showed that PbOH⁺adsorption activation was more likely to occur in terms of energy than Pb²⁺substitution activation.On the Pb²⁺-activated sphalerite surface,the distance between the xanthate S and the surface Pb was slightly larger than the sum of the atomic radius of Pb and S atoms,and the interaction was weak;while on the PbOH⁺-activated sphalerite surface,the distance between xanthate S the and the surface Pb was slightly smaller the sum of the atomic radius of Pb and S atoms,and the interaction was stronger.Density of state analysis showed that orbital hybridization occurred between S 3p states and Pb 6p states on the PbOH⁺-activated sphalerite surface.Mulliken charge analysis showed that there was more charge transfer between the PbOH⁺-activated sphalerite surface and xanthate.