Interaction of Ca2+, Mg2+with dolomite (104) surface and its effect on caproic acid adsorption: DFT calculation

被引：23
作者：
Gao, Wenxin [1 ]
Zhang, Qin [2 ,3 ,4 ]
Li, Xianbo [1 ,3 ,4 ]
机构：
[1] Guizhou Univ, Min Coll, Guiyang 550025, Peoples R China
[2] Guizhou Acad Sci, Guiyang 550001, Peoples R China
[3] Natl & Local Joint Lab Engn Effect Utilizat Reg Mi, Guiyang 550025, Peoples R China
[4] Guizhou Key Lab Comprehens Utilizat Nonmet Mineral, Guiyang 550025, Peoples R China
来源：
APPLIED SURFACE SCIENCE | 2023年 / 614卷
关键词：
Dolomite; Dissolved ion; Caproic acid; Surface adsorption; DFT; FLOTATION BEHAVIOR; COLLECTOR; SEPARATION; MAGNESITE; CALCITE;
D O I：
10.1016/j.apsusc.2022.156244
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：
Ca2+ and Mg2+ are unavoidable ions in the flotation pulp of phosphate ore, but its influence mechanism on flotation of dolomite is unclear. In this study, the adsorption of caproic acid on dolomite (1 04) surface in the absence and presence of Ca2+ and Mg2+ was investigated by density functional theory (DFT) calculation. The results show that the caproic acid could stably adsorb on the surface of dolomite by chemical adsorption and hydrogen bond. Ca2+ could be adsorbed on dolomite surface by bonding with O(surf), meanwhile the O(surf) experienced a significant relaxation. The caproic acid could interact with O(surf) using Ca2+ as the medium to form a more stable structure, both O of caproic acid and O(surf) could form sigma bond and a weak pi bond with Ca2+, respectively. The zeta potential and contact angle measurements further showed Ca2+ could promote the adsorption of the fatty acid on the surface of dolomite and increase the surface hydrophobicity to enhance the flotation effect. Mg2+ did not bond with O(surf), and not affect the adsorption of the fatty acid on dolomite surface and the flotation effect.
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页数：11
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