矿物的晶体结构决定其性质和浮选行为。黄铁矿是重要的载金矿物，然而对于黄铁矿晶格中金的赋存方式一直都存在争论。本项目采用密度泛函理论方法研究金在黄铁矿中的结构及化学态，研究含金黄铁矿的稳定结构，考察金杂质对黄铁矿晶体及电子结构的影响；研究金（砷）杂质对黄铁矿前线轨道的影响，建立浮选药剂分子与矿物作用的前线轨道模型；考察不同官能团和结构的捕收剂分子、氢氧根、羟基钙在含金黄铁矿表面的吸附，以及铜离子对含金黄铁矿表面的活化行为，建立浮选药剂分子与矿物表面作用模型；采用微量热法实际测量浮选药剂分子在含金黄铁矿表面的吸附熵、焓变、吉布斯自由能等热力学函数；通过分析浮选药剂分子在含金黄铁矿表面吸附的过程，获得药剂分子与含金黄铁矿反应的速率常数、反应级数、活化能等动力学函数，建立含金黄铁矿与浮选药剂分子作用的热力学和动力学模型。研究结果对查清含金黄铁矿的结构性质及浮选行为有重要的意义。

The properties of and floatability of mineral depend on its crystal structure. Pyrite is an important Au-bearing mineral; however, the occurrence of gold in pyrite crystal lattice is still on debate. In this project, using density functional theory method, the structural and chemical properties of Au in pyrite crystal and the stable sturcture of Au-bearing pyrite are studied, and the effects of Au on pyrite crystal and electronic structures are investigated. The frontier orbitals of Au(As)-bearing pyrite are researched, and the frontier orbital model of the interaction the flotation reagent molecules and pyrite are constructed. In addition, on the basis of the study of the adsorption of cellector molecules with differerent groups and structures, OH- and CaOH+ on Au-bearing pyrite and Cu activation of Au-bearing pyrite surface, the interaction model of flotation reagents with Au-bearing pyrite surface are constructed. Microcalorimetry is used to measure the adsorption thermodynamics of flotation reagent molecules on Au-bearing pyrite such as entropy, enthalpy and Gibbs free energy. Through the analysis of the adsorption process of molecule on the mineral surface, the dynamics properties, rate constant, reaction order and activation energy H obtained. Hence, the adsorption thermodynamics and dynamics model of reagent molecules on Au-bearing pyrite surface are constructed. The study results have great significance on understanding the structural properties and floatability of Au-bearing pyrite.