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

来源期刊：中南大学学报(英文版)2009年第1期

论文作者：夏柳荫 钟宏 刘广义 李鑫钢

文章页码：73 - 73

Key words：kaolinite; electron bandstructure; flotation; quantum mechanical calculations

Abstract: 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.

基金信息：the Major State Basic Research and Development Program of China
the National Natural Science Foundation of China
the Foundation for the Author of National Excellent Doctoral Dissertation of China