矿产保护与利用Issue(3)：17-21,5.DOI:10.13779/j.cnki.issn1001-0076.2018.03.003
锡石表面电子结构及铅活化机理第一性原理研究
First Principles Study on Electronic Structure and Lead Ac tivation Mechanism on Cassiterite Surface
摘要
Abstract
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.关键词
锡石/铅活化/密度泛函理论/苯甲羟肟酸/水杨羟肟酸Key words
cassiterite/lead activation/density functional theory/benzyl hydroxamic acid/sali-cylic hydroxamic acid分类
矿业与冶金引用本文复制引用
刘崇峻,朱阳戈,吴桂叶,刘龙利,刘慧南,Phuti E.Ngoepe..锡石表面电子结构及铅活化机理第一性原理研究[J].矿产保护与利用,2018,(3):17-21,5.基金项目
国家国际科技合作专项项目(2015DFA60330) （2015DFA60330）
