白铅矿表面硫化及黄药吸附的密度泛函理论研究  

Study on Density Functional Theory in Sulfidization and Xanthate Adsorption on Cerussite Surface

作　　者：李宇浩 谭泽凌 吴志强 陈晔 LI Yuhao;TAN Zeling;WU Zhiqiang;CHEN Ye(School of Resources,Environment and Materials,Guangxi University,Nanning,Guangxi 530004,China)

机构地区：[1]广西大学资源环境与材料学院,广西南宁530004

出　　处：《矿业研究与开发》2023年第7期192-198,共7页Mining Research and Development

基　　金：国家自然科学基金项目(NSFC51864003);国家级大学生创新创业训练计划项目(202110593095).

摘　　要：硫化-黄药法是浮选白铅矿的主要方法,为探究硫化对白铅矿表面结构的影响,采用基于紧束缚法的密度泛函理论对乙黄药、丙黄药和丁黄药在白铅矿(001)表面的吸附进行模拟。结果表明,3种烃基黄药类捕收剂会与清洁白铅矿(001)表面发生化学吸附,并且随着碳链长度增长,吸附作用更强;水化作用会增大药剂分子在矿物表面的吸附距离,导致黄药与水化白铅矿(001)表面基本不发生化学吸附;硫化后的白铅矿(001)表面会与黄药发生吸附,且吸附作用明显增强。研究结果可为实现白铅矿的高效浮选提供理论指导。Sulfidization-xanthate method is the main method for cerussite flotation.To study the influence of sulfidization on surface structure of cerussite,the Density functional theory based Tight-Blinding(DFTB+)method was used to simulate the adsorption of ethyl xanthate,propyl xanthate and butyl xanthate on the cerussite(001)surface.The calculation results indicate that above three kinds of xanthate collectors could chemically adsorb on the cerussite(001)surface,and the adsorption is stronger with the increase of the length of alkyl chains.Hydration could increase the adsorption distance of xanthate molecules on the surface,resulting in no chemical adsorption between xanthate and hydrated cerussite(001)surface.After sulfidization,xanthate could adsorb on the cerussite(001)surface,and the adsorption strength is obviously enhanced.The research results can provide a theoretical guidance for efficient flotation of cerussite.

关 键 词：白铅矿 硫化-黄药法 水化作用 密度泛函理论 

分 类 号：TD952[矿业工程—选矿]