Density functional theory (DFT) was used to simulate the adsorption of dithiocarbamate chitosan (DTC-CTS) on sphalerite (1 1 0) and Cu-activated sphalerite (1 1 0) surfaces in the presence and absence of water molecules. The results show that the adsorption of DTC-CTS on sphalerite (1 1 0) and Cu-activated sphalerite (1 1 0) surfaces in the absence of water are physical adsorption and chemical adsorption, respectively. It indicates that the adsorption capacity of DTC-CTS on sphalerite surface is enhanced obviously after being activated by Cu. That’s because DTC-CTS is easier to adsorb on Cu. Besides, the replacement of Zn by Cu on sphalerite (1 1 0) surface further enhanced the adsorption ability of DTC-CTS onto S of sphalerite surface. However, the presence of water molecules has little effect on the adsorption of DTC-CTS on sphalerite (1 1 0) and Cu-activated sphalerite (1 1 0) surfaces. The results of Density of states (DOS) and Mulliken population analysis also confirmed that the adsorption of DTC-CTS on Cu-activated sphalerite (1 1 0) surface is easier and more stable than that of sphalerite (1 1 0) surface.

密度泛函理论（DFT）用于模拟在存在和不存在水分子的情况下二硫代氨基甲酸酯壳聚糖（DTC-CTS）在闪锌矿（1  1  0）和Cu活化闪锌矿（1  1  0）表面上的吸附。结果表明，在不含水的情况下，DTC-CTS在闪锌矿（1  1  0）和Cu活化闪锌矿（1  1  0）表面的吸附分别为物理吸附和化学吸附。这表明，Cu活化后，DTC-CTS在闪锌矿表面的吸附能力明显增强。这是因为DTC-CTS更易于吸附在Cu上。此外，在闪锌矿上用Cu代替Zn（1  1 0）表面进一步增强了DTC-CTS在闪锌矿表面S上的吸附能力。但是，水分子的存在对DTC-CTS在闪锌矿（1  1  0）和Cu活化闪锌矿（1  1  0）表面的吸附几乎没有影响。状态的密度（DOS）和Mulliken电荷的分析结果也证实，DTC-CTS对Cu-活化闪锌矿的吸附（1  1  0）表面比闪锌矿（1更容易和更稳定的 1  0）的表面。