1. School of Chemical and Environmental Engineering,China University of Mining and Technology(Beijing),Beijing　 100083,China;2. School of Chemistry and Chemical Engineering,Guangxi University,Nanning　 530004,China

为脱除煤中的黄铁矿,分析煤系黄铁矿中碳质的存在形式及其与可浮性的关系机理具有重要的意义。以中国典型矿区的矿系黄铁矿和煤系黄铁矿为研究对象,采用先进仪器分析手段,对矿系黄铁矿和煤系黄铁矿的元素组成、矿物构成及表面性质进行系统分析。研究发现煤系黄铁矿表面存在碳元素掺杂。在此基础上,采用密度泛函理论(DFT)平面波赝势方法模拟了碳元素对煤系黄铁矿表面性质的影响规律,并进行了接触角的测量及浮选试验。模拟计算结果表明:含碳掺杂缺陷的煤系黄铁矿表面亲水性减弱、可浮性增强,在煤泥浮选过程中更易上浮,接触角的测量及浮选试验结果与模拟结果吻合。从量子化学的角度揭示了煤系黄铁矿晶格缺陷与可浮性关系的机理。

In order to remove the pyrite in coal,it is very important to study the existing style of carbon in the coal py- rite and the mechanism between the crystal lattice defects and floatability. The pyrite and coal pyrite in the typical mining area of China were taken as the research object. Advanced instruments were used to analyse the element,min- eral composition and surface properties. The research results show that it exists carbon impurities on the coal pyrite surface. Based on the first principle method of density functional theory (DFT),the effects of carbon impurities on the coal pyrite surface was calculated and discussed by applying the plane wave ultrasoft pseudopotential method. The sim- ulation result shows that the hydrophilism of coal pyrite bearing carbon impurities weakens,the floatability strengthens and it is easier to float. And the contact angle and flotation experiment were done and their results are consistent with the simulation. The mechanism of the relation between the lattice and its floatability was revealed from the view of quantum chemistry.

Xi Peng,Liu Wenli,Han Yonghua,et al. Study on the mechanism of coal pyrite crystal lattice defects and floatability[J]. Journal of China Coal Society,2016,41(4):997-1003.