碳掺杂对黄铁矿电子结构性质与浮选行为的影响  

Influence of Carbon Doping on Electronic Properties and Flotation Behavior of Pyrite

作　　者：于进喜[1] 

机构地区：[1]中国煤炭科工集团北京华宇工程有限公司,北京100120

出　　处：《矿冶工程》2013年第5期63-67,共5页Mining and Metallurgical Engineering

基　　金：中央高校基本科研业务费资助项目(2010YH11)

摘　　要：采用基于密度泛函理论(DFT)的平面波超软赝势方法,研究了理想黄铁矿的电子结构性质,以及碳掺杂对黄铁矿电子结构性质的影响。首先对黄铁矿模型的构建与计算方法进行了论述,选取了合适的截断能与交换关联函数,最后讨论了杂质碳取代黄铁矿中铁原子后能带、态密度以及差分电荷密度的变化。计算结果表明:碳杂质导致黄铁矿的带隙变窄;S的3p态与Fe的3d态向低能方向发生偏移,费米能级降低;电荷在空间中的分布发生变化,电子云重叠程度升高。这些电子结构性质的变化必然导致黄铁矿与药剂间的电化学反应过程发生改变,进而影响黄铁矿的浮选行为。Electronic structure of ideal pyrite, as well as its influence by carbon doping was studied with the plane-wave pseudopotential method based on density functional theory. After an introduction of construction and calculation method of pyrite model, appropriate cut-off energy and an exchange-correlation function were chosen by optimizing the model. Finally, changes of energy band, density of states and difference charge density caused by iron atoms in pyrite replaced by impurity carbon atoms were discussed. The calculation results show that, C-doping in pyrite narrows the band gap, while S3p and Fe3d states shift to lower energy and the Fermi level declines. Besides, the space charge distribution varies as the overlapping effect of electron cloud intensifies. These changes inevitably lead to a variation in the proceeding of electrochemical reaction between pyrite and reagents, thereby affecting the flotation behavior of pyrite.

关 键 词：碳掺杂黄铁矿 电子结构 浮选 密度泛函理论 

分 类 号：TD923[矿业工程—选矿]