《硫化矿物表面天然疏水性的密度泛函理论研究（英文版）》.pdfVIP

Trans. Nonferrous Met. Soc. China 24(2014) 491−498 Density functional theory study on natural hydrophobicity of sulfide surfaces Cui-hua ZHAO1,2,3 1,4 2 1 , Jian-hua CHEN , Bo-zeng WU , Xian-hao LONG 1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China; 2. Guangxi China Tin Group Co., Ltd, Liuzhou 545006, China; 3. College of Materials Science and Engineering, Guangxi University, Nanning 530004, China; 4. College of Resources and Metallurgy, Guangxi University, Nanning 530004, China Received 23 February 2013; accepted 28 July 2013 Abstract: Adsorption of water on sulfide surfaces and natural floatability of sulfide minerals were 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 pyrite and sphalerite surfaces rather than water, whereas for galena, chalcocite, stibnite, and molybdenite, H O molecule prefers to stay with water rather than the mineral surfaces. On the other hand, pyrite surface favors 2 N more than water, while sphalerite surface cannot adsorb N . These results show that galena, stibnite, chalcocite, and molybdenite 2 2 are hydrophobic, while sphalerite is hydrophilic. Although pyrite has certain hydrophilicity, it tends to be aerophilic because the reaction of pyrite with H O is weaker than pyrite with N . Thus, pyrite, galena, chalcocite, stibni