Abstract
Density functional theory (DFT) was used to determine the adsorption position of Cu2+ ions on an arsenopyrite (001) surface and simulate the adsorption of butyl xanthate (BX) on arsenopyrite (001) and Cu2+-activated arsenopyrite (001) surfaces. The adsorption capacity of BX on the Cu2+-activated arsenopyrite (001) surface was higher than that on the arsenopyrite (001) surface, and a stable chelating structure was formed by Cu and the single-bond S1 atom and double-bond S2 atom of BX. The adsorption of BX on the arsenopyrite (001) surface further enhanced the activity of the S1 and S2 atoms. The density of states, electron density, and Mulliken population analyses confirmed that BX adsorption on the Cu2+-activated arsenopyrite (001) surface is easier and more stable than that on the arsenopyrite (001) surface. This work provides key information for developing efficient reagents toward the flotation separation of arsenopyrite from the ores of valuable metals.
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