Nitrobenzoate can effectively depressor the flotation of arsenopyrite, making theoretical studies to elucidate the mechanism essential. This study investigates the structure-reactivity relationship of nitrobenzoate as a flotation depressant for arsenopyrite by density functional theory calculations. The results revealed that O/N heteroatoms participated in the formation of chemical bonds with the metal atoms on the mineral surface as o-nitrobenzoate, m-nitrobenzoate, and p-nitrobenzoate molecules and had significant chemical reactivities. The interaction of the flotation depressant with the mineral surface followed the order: m-nitrobenzoate > p-nitrobenzoate > o-nitrobenzoate, which was further confirmed by flotation experiments. Furthermore, the reactive sites of the three nitrobenzoate isomers were investigated, and the results revealed that all three isomers had the same reactive sites, but interacted differently with the metal atoms.

硝基苯甲酸盐能有效地抑制毒砂的浮选，因此对其机理进行理论研究很有必要。本研究通过密度泛函理论计算研究硝基苯甲酸盐作为毒砂浮选抑制剂的结构-反应性关系。结果表明，O/N杂原子作为邻硝基苯甲酸盐、间硝基苯甲酸盐和对硝基苯甲酸盐分子参与了与矿物表面金属原子的化学键形成，具有显着的化学反应活性。浮选抑制剂与矿物表面的相互作用顺序为：间硝基苯甲酸盐>对硝基苯甲酸盐>邻硝基苯甲酸盐，浮选实验进一步证实了这一点。此外，研究了三种硝基苯甲酸酯异构体的反应位点，