Density functional theory study of H2O adsorption on different sphalerite surfaces
Zhengbin Deng 1, 2, 3  
,   Xiong Tong 3,   Lingyun Huang 3,   Xian Xie 3
 
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1
Mining College, Guizhou University, Guiyang 550025, Guizhou, China National & Local Joint Laboratory of Engineering for Effective Utilization of Regional Mineral Resources from Karst Areas, Guizhou University, Guiyang 550025, Guizhou, China Guizhou Key Lab of Comprehensive Utilization of Non-metallic Mineral Resources, Guizhou University, Guiyang 550025, Guizhou, China
2
State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, Kunming University of Science and Technology, Kunming 650093, China
3
Faculty of Land and Resource Engineering, Kunming University of Science and Technology, Kunming 650093, China
CORRESPONDING AUTHOR
Zhengbin Deng   

Mining College, Guizhou University, 550025 Guiyang, China
 
Physicochem. Probl. Miner. Process. 2019;55(1):82–88
 
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ABSTRACT
Effects of In, Ge, Fe substitution in the lattice of sphalerite on wettability were usually ignored, therefore the optimal flotation condition could be difficult to find due to lacking of sufficient theoretical study on water adsorption, resulting lower recoveries of different sphalerites. Adsorption of H2O on different sphalerite surfaces was studied using density functional theory (DFT) method. All computational models were built in a vacuum environment to eliminate the effects of oxygen and other factors. H2O molecule prefers to stay with ideal sphalerite, indium-beard sphalerite, germanium-beard sphalerite and marmatite surfaces rather than water. Compared with ideal sphalerite surface, Fe atom improves the hydrophilicity of surface, while In and Ge atoms reduce the hydrophilicity.
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