针对钼矿石逐渐趋于贫细杂化和浮选矿浆性质变得愈加复杂，引起辉钼矿颗粒“棱”对其可浮性的不良影响日渐突出的问题。本研究首次将阳离子-π键理论引入辉钼矿浮选，用来增强辉钼矿颗粒“棱”的疏水性。综合运用表面化学、计算化学、量子化学、物理化学、溶液化学等理论，计算阳离子-π键形成过程中焓变、熵变、最低能量构型和分子体系的结构，并结合先进测试技术，从能量、结构的角度分析芳香性体系对阳离子的选择性识别作用，构建辉钼矿颗粒“棱”上阳离子-π键选择性形成机理模型；探明矿浆性质对辉钼矿颗粒“棱”上阳离子-π选择性键形成过程的影响机制，分析辉钼矿颗粒“棱”上阳离子-π键的形成对其表面电性、润湿性及吸附特性的影响规律，构建辉钼矿浮选过程中辉钼矿表面稠环芳烃(阳离子-π键)和烃油(范德华力)协同作用的机理模型。本研究可为完善辉钼矿浮选理论，减弱回水选钼过程中辉钼矿颗粒“棱”对其可浮性的不良影响提供理论依据。

The difficult ores, i.e., lower-grade, more- harmful composition and fine-disseminated ores have gradually increased. Flotation pulp properties become more complicated. The problem is increasingly prominent, that molybdenite particles "edge" has a harmful effect on flotability of molybdenite. In this research, cation – π bond theory was first introduced in the floatation of molybdenite for improving hydrophobic of “edge” of molybdenite. the surface chemistry, computational chemistry, quantum chemistry, physical chemistry, solution chemistry and so on, were used to compute entropy change, enthalpy change, minimum energy configuration and molecular system structure of cation –π bond formation. Combining the advanced test technology, analyse selective recognition between cationic and aromaticity system from energy and structure perspective, and build mechanism model of cation –π bond selective formation of molybdenite particles "edge". Study on the influence of pulp properties on cation –π bond selective formation of molybdenite particles "edge", analyse the influence of cation –π bond formation of molybdenite particles "edge" on its surface electrical behavior, wettability, adsorbability, and build mechanism model of synergistic effect between polycyclic aromatic hydrocarbon (cation –π bond) and nonpolar oil (Van der Waals force). This study can provide theoretical basis for perfecting molybdenum floatation theory and overcoming the harmful effect of molybdenite particles "edge" on the floatability of molybdenite in recycled water.