含锌矿物的微观结构与反应活性  

Microstructures and reaction activity of zinc-bearing minerals

作　　者：丁治英[1] 敬珊珊[1] 陈启元[1] 

机构地区：[1]中南大学化学化工学院,长沙410083

出　　处：《中国科技论文》2015年第18期2178-2181,2186,共5页China Sciencepaper

基　　金：高等学校博士学科点专项科研基金资助项目(20120162120028);国家自然科学基金资助项目(51404299)

摘　　要：为明确闪锌矿、红锌矿、菱锌矿、硅锌矿和异极矿的浸出性能差异,采用基于第一性原理的密度泛函理论(DFT)赝势平面波方法,对5种锌矿物晶体的能带结构、态密度、Mulliken布居数等性质进行了理论计算。结果表明,5种矿物中的锌均以Zn的3d,4s态电子与S的3p和3s态电子或O的2p和2s态电子杂化成键。根据Zn—S和Zn—O键断裂的难易程度,5种锌矿物与浸出剂反应时的反应活性顺序为:菱锌矿>红锌矿>异极矿>硅锌矿>闪锌矿。To find out the leaching performance difference of sphalerite, zincite, smithsonite, willemite and hemimorphite, the properties of band structure, density of state and Mulliken populations of five zinc-bearing minerals crystals were investigated by the first principles calculation of plane wave ultra-soft pseudo-potential technology based on the density function theory （DFT）. The results show that zinc of the five minerals uses its 3d and 4s electrons to form hybridized bonds with 3p and 3s eletrons of S or 2p and 2s eletrons of O. According to the complexity of Z-S and Z-O bonds breaking, the activity sequence of five zincbearing minerals reacting with leaching agent is smithsonite 〉 zincite 〉 hemimorphite 〉 willemite 〉 sphalerite.

关 键 词：冶金物理化学 锌矿物 微观结构 反应活性 

分 类 号：O614.241[理学—无机化学] TD912[理学—化学]