Nitrobenzoate as a flotation depressant for arsenopyrite: A theoretical study of the structure-reactivity relationship

• Published in: Journal of molecular liquids 2023-05, Vol.377, p.121493, Article 121493
• Main Authors: Qiu, Hongxin, Sun, Xiaohao, Wu, Bozeng, Chen, Jianhua, Hu, Mingzhen
• Format: Article
• Language: English
• Subjects: Density functional theory; Depressor; m-nitrobenzoate; o-nitrobenzoate; p-nitrobenzoate
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2023.121493

[Display omitted] •DFT calculations revealed the mechanism of flotation depressant by nitrobenzoates.•All positional isomers of nitrobenzoates had same reactive sites.•The unoccupied π orbitals in flotation depressant can form covalent bonds with π orbitals on the mineral surface. 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.