Influence of hydrated Ca2+ and Mg2+ complexes on the sulfidization of smithsonite: Density functional based tight binding (DFTB+) study
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School of Resources, Environment and Materials, Guangxi University, Nanning, 530004, China
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School of Chemistry and Chemical Engineering, Guangxi University, Nanning, 530004, China
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Guangxi Key Laboratory of Processing for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, 530004, China
Publication date: 2022-10-25
Corresponding author
Ye Chen
School of Resources, Environment and Materials, Guangxi University, Nanning, 530004, China
Physicochem. Probl. Miner. Process. 2022;58(6):156040
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ABSTRACT
Ca2+ and Mg2+ are the most dominating unavoidable ions in the smithsonite flotation. In this paper, the effect of Ca2+ (Mg2+) on the surface of smithsonite sulfidization in a system where water molecules are present was investigated using density functional based tight binding (DFTB+) simulations for the first time. The results indicated that the adsorption of hydrated Ca2+ complexes is stronger than that of hydrated Mg2+ complexes on the hydrated smithsonite (101) surface. In addition, at low concentrations of sodium sulfide, there is no adsorption of HS- on the surface pre-adsorbed with hydrated Ca2+ complexes, but only on the surface pre-adsorbed with hydrated Mg2+ complexes. At high concentrations of Na2S, S2- weakens the adsorption of hydrated Ca2+ complexes due to competitive adsorption, but the presence of S2- could desorb hydrated Mg2+ complexes from the surface. The results compared the differences in effects of Ca2+ and Mg2+ on smithsonite sulfidization, which could provide an atomic scale basis for researching the surface sulfidization of oxide minerals.