锡石表面电子结构及铅活化机理第一性原理研究

摘要

The influence of the crystal structure of cassiterite surface and the activation of lead ion on the adsorption process of benzohydroxamic acid and salicylic oxime on cassiterite surface was studied by density functional theory.The electronic structure of cassiterite (100) after lead adsorp-tion is analyzed by using the density of States and frontier orbital theory .The results show that the adsorption of lead ions on cassiterite(100) will reduce the reactivity of the surface oxygen atoms and increase the reaction sites on the surface.According to the frontier orbital theory,the interac-tion energy of Benzohydroxamic acid and salicylic hydroxamic acid and cassiterite (100)surface is compared from the energy point of view, and the essence of hydroxamic acid can be used in the flo -tation of cassiterite.%用密度泛函理论对锡石表面晶体结构及铅离子活化对苯甲羟肟酸和水杨羟肟酸在锡石表面的吸附过程的影响进行了研究.利用态密度及前线轨道理论分析了铅吸附后锡石(100)表面电子结构的变化.结果表明:铅离子吸附在锡石(100)后会降低表面氧原子的反应活性,增加表面的反应位点.根据前线轨道理论,从能量角度比较了苯甲羟肟酸和水杨羟肟酸与锡石(100)表面的相互作用能,揭示了羟肟酸浮选锡石的本质.