Density functional theory study on natural hydrophobicity of sulfide surfaces  

硫化矿物表面天然疏水性的密度泛函理论研究(英文)

作　　者：赵翠华[1,2,3] 陈建华[1,4] 吴伯增[2] 龙贤灏[1] 

机构地区：[1]广西大学化学化工学院,南宁530004 [2]广西华锡集团股份有限公司,柳州545006 [3]广西大学材料科学与工程学院,南宁530004 [4]广西大学资源与冶金学院,南宁530004

出　　处：《Transactions of Nonferrous Metals Society of China》2014年第2期491-498,共8页中国有色金属学报（英文版）

基　　金：Project(51164001)supported by the National Natural Science Foundation of China;Project(NCET-11-0925)supported by New Century Excellent Talents in University,China

摘　　要：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, H2O molecule prefers to stay with water rather than the mineral surfaces. On the other hand, pyrite surface favors N2 more than water, while sphalerite surface cannot adsorb N2. These results show that galena, stibnite, chalcocite, and molybdenite are hydrophobic, while sphalerite is hydrophilic. Although pyrite has certain hydrophilicity, it tends to be aerophilic because the reaction of pyrite with H2O is weaker than pyrite with N2. Thus, pyrite, galena, chalcocite, stibnite and molybdenite all have natural floatability.采用密度泛函理论研究了水在硫化矿物表面的吸附以及硫化矿物的天然可浮性。为了排除氧气和其他因素的影响,所有的计算模型都是在真空环境下建立的。水分子是在黄铁矿与闪锌矿的表面,而不是在水里。对于方铅矿、辉铜矿、辉锑矿和辉钼矿,水分子是在水里,而不是在这些矿的表面。另一方面,黄铁矿表面亲氮气而不亲水,而闪锌矿表面不能吸附水。结果表明,方铅矿、辉锑矿、辉铜矿及辉钼矿是疏水的,而闪锌矿是亲水的。黄铁矿具有一定的亲水性,但是它更倾向于亲气,这是因为黄铁矿与水的作用要比与氮气的作用弱。因此,黄铁矿、方铅矿、辉铜矿、辉锑矿及辉钼矿都具有天然可浮性。

关 键 词：sulfide minerals water adsorption natural floatability density functional theory 

分 类 号：P57[天文地球—矿物学]