Electron bandstructure of kaolinite and its mechanism of flotation using dodecylamine as collector  

作　　者：夏柳荫 钟宏 刘广义 李鑫钢 

机构地区：[1]School of Chemical Engineering and Technology, Tianjin University [2]School of Chemistry and Chemical Engineering, Central South University

出　　处：《Journal of Central South University》2009年第1期73-79,共7页中南大学学报（英文版）

基　　金：Project(2005CB623701) supported by the Major State Basic Research and Development Program of China;Project(50874118) supported by the National Nature Science Foundation of China;Project(2007B52) supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China

摘　　要：The bulk electronic structure of kaolinite (001) plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the structure of kaolinite bulk and slab models. The results show that Fermi energy of kaolinite (001) plane is 3.05 eV, and the band gap is 4.52 eV. The partial density of states (PDOS) of kaolinite (001) plane indicates that Al-O and Si-O bonds on the mineral surface are highly polar. The oxygen atoms of hydroxyl groups in surface layer are capable of forming hydrogen bond with the head group of cationic collectors. The properties of dodecylamine (DDA) cation were also calculated by density function theory (DFT) method at B3LYP/6-31G (d) level for illuminating the flotation processes of kaolinite. Besides the electrostatic attraction, the mechanism between kaolinite and DDA is found to be hydrogen bonds under acidic condition.The bulk electronic structure of kaolinite （001） plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the structure of kaolinite bulk and slab models. The results show that Fermi energy of kaolinite （001） plane is 3.05 eV, and the band gap is 4.52 eV. The partial density of states （PDOS） of kaolinite （001） plane indicates that Al--O and Si--O bonds on the mineral surface are highly polar. The oxygen atoms of hydroxyl groups in surface layer are capable of forming hydrogen bond with the head group of cationic collectors. The properties of dodecylamine （DDA） cation were also calculated by density function theory （DFT） method at B3LYP/6-31G （d） level for illuminating the flotation processes of kaolinite. Besides the electrostatic attraction, the mechanism between kaolinite and DDA is found to be hydrogen bonds under acidic condition.

关 键 词：KAOLINITE electron bandstructure FLOTATION quantum mechanical calculations 

分 类 号：TD97[矿业工程—选矿]