Adsorption of butyl xanthate on arsenopyrite (001) and Cu2+-activated arsenopyrite (001) surfaces: A DFT study

被引：23

作者：

Dai, Pulin ^{[1
]}

Wei, Zhicong ^{[1
]}

Chen, Luzheng ^{[1
]}

Liu, Yang ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Fac Land Resource Engn, Kunming 650093, Yunnan, Peoples R China

来源：

CHEMICAL PHYSICS | 2022年 / 562卷

基金：

中国国家自然科学基金;

关键词：

DFT; Butyl xanthate; Arsenopyrite; Cu2+-activation; Chelating structure; FLOTATION; PYRITE; FEASS; IONS;

D O I：

10.1016/j.chemphys.2022.111668

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：6

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