Density functional theory study of H2O adsorption on different sphalerite surfaces

Deng Zheng-Bin, Tong Xiong, Huang Ling-Yun, Xie Xian
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 H 2 O 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
more » ... ffects of oxygen and other factors. H 2 O 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.
doi:10.5277/ppmp18111 fatcat:3g7olcfisfd6vfwucrwfi6qg44