【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。更多还原

【Abstract】 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.更多还原