Sodium-diisobutyl dithiophosphinate (3418A) is a new collector with good selectivity for lead and copper ore, even better than dibutyl dithiophosphate (DTP). However, there still exists a lack of research on a mechanism for the interaction between chalcopyrite and 3418A. In this study, micflotation, microcalorimetric, cyclic voltammetry, adsorption measurement, density functional theory (DFT) calculations, and molecular dynamics (MD) were carried out to investigate the adsorption behaviors and differences of DTP and 3418A on the chalcopyrite surface. The flotation results show that 3418A has higher chalcopyrite recoveries than DTP, and microcalorimetric and adsorption measurements indicate that the adsorption quantity and adsorption heat of 3418A on the chalcopyrite surface is higher than that of DTP. In addition, DFT calculations suggest that the chemical adsorption of 3418A on the chalcopyrite surface is stronger than that of DTP. MD simulation results suggest that the hydrophobicity of the chalcopyrite surface after 3418A adsorption is stronger than that of DTP. Hence, our results presented that the 3418A is more favorable to the flotation of chalcopyrite than DTP. Based on coordination chemistry theory, the orbital interaction between chalcopyrite and reagent molecules is analyzed. It is suggested that the interaction between DTP and chalcopyrite is positive σ action, as well as 3418A, while the π back-bonding has not occurred. In addition, the energy of the highest occupied molecular orbital (HOMO) of 3418A is higher than that of DTP. Therefore, the interaction of chalcopyrite with 3418A is stronger than with DTP.

二异丁基二硫代次膦酸钠（3418A）是一种新型捕收剂，对铅、铜矿石具有良好的选择性，甚至优于二丁基二硫代磷酸盐（DTP）。然而，目前对于黄铜矿与3418A相互作用的机制仍缺乏研究。本研究通过微浮选、微量热、循环伏安、吸附测量、密度泛函理论（DFT）计算和分子动力学（MD）研究了DTP和3418A在黄铜矿表面的吸附行为和差异。浮选结果表明3418A比DTP具有更高的黄铜矿回收率，微量热和吸附测量表明3418A在黄铜矿表面的吸附量和吸附热均高于DTP。此外，DFT计算表明3418A在黄铜矿表面的化学吸附强于DTP。MD模拟结果表明，3418A吸附后黄铜矿表面的疏水性强于DTP。因此，我们的结果表明，3418A 比 DTP 更有利于黄铜矿的浮选。基于配位化学理论，分析了黄铜矿与试剂分子之间的轨道相互作用。表明DTP与黄铜矿之间的相互作用是正σ作用，3418A也是如此，而没有发生π背键作用。此外，3418A的最高占据分子轨道（HOMO）能量高于DTP。因此，黄铜矿与3418A的相互作用比与DTP的相互作用更强。