不同硫组分在菱锌矿表面吸附的计算研究.docVIP

基金项目：国家自然科学基金（编号 Foundation Project: National Natural Science Foundation of China(No 第一作者：王瑜（1993 －），男，汉族，四川资阳人，硕士，主要从事量子化学、界面化学研究。 通讯作者：刘建（1984 －），男，汉族，四川广元人，副教授，博士，硕士生导师，主要从事矿产资源综合利用、浮选表面、界面及量子化学等研究；E-mail: vacation2008@126.com 不同硫组分在菱锌矿表面吸附的计算研究 王瑜1, 刘建1,2 ,曾勇2 ，董文超1 (1.昆明理工大学国土资源工程学院，云南 昆明 650093;2.复杂有色金属资源清洁利用国家重点实验室，云南 昆明 650093;） 摘要：采用量子化学计算的第一性原理模拟了不同硫组分在菱锌矿（001）解离面上的吸附，研究了硫组分在菱锌矿表面的吸附机理。吸附能计算结果显示：相比HS-, S2-在菱锌矿（001）解离面的吸附更加稳定，吸附能的绝对值更大，同时发现硫组分主要吸附在Zn位上；吸附前后的态密度对比分析表明, 硫组分在菱锌矿表面的吸附形成了新的Zn-S化学键；布居分析发现：硫组分吸附在菱锌矿表面新形成Zn-S键的过程中，Zn、S之间发生了明显的电荷转移。研究结果阐释了菱锌矿的硫化机理，为菱锌矿硫化浮选研究提供了理论依据。 关键词：菱锌矿；硫组分；硫化；吸附 中图分类号:TP9 文献标志码： Study on adsorption calculation of sulfur components on the surface of smithsonite WANG Yu1，LIU Jian1，2ZENG Yong1，DONG Wen Chao1，2 (1.Kunming University of Science and Technology，Kunming 650093，China; 2.Faculty of Land Resources Engineering，Kunming University of Science and Technology，Kunming 650093，China) Abstract：In this paper, the first principle of quantum chemical calculation is used to simulate the adsorption of different sulfur components on the dissociation surface of smithsonite (001). The adsorption mechanism of sulfur components on the surface of smithsonite is studied. The calculation results of adsorption energy show that the adsorption of S2- on smithsonite (001) surface is more stable than that of HS- adsorption, and the absolute value of the adsorption energy is larger. The sulfur components are mainly adsorbed at the Zn position. The results of density of states before and after adsorption show that the adsorption of sulfur components on the surface of the smithsonite forms a new Zn-S chemical bond. The results of Mulliken population analysis show that the sulfur component is adsorbed on the surface of the smithsonite to form a new Zn-S bond, and the charge is mainly transferred from Zn to S. The calculation results illustrate the vulcanization mechanism of the smithsonite and provide a theoretical basis for th