水分子在伊利石表面的吸附作用机理分析  

Analysis of Adsorption Mechanism of Water Molecules on Illite Surface

作　　者：邱鸿鑫 陈浙锐 王光辉[1] Qiu Hongxin;Chen Zherui;Wang Guanghui(School of Chemical Engineering,China University of Mining and Technology,Xuzhou,Jiangsu,China)

机构地区：[1]中国矿业大学化工学院,江苏徐州221116

出　　处：《矿产综合利用》2020年第3期197-202,196,共7页Multipurpose Utilization of Mineral Resources

基　　金：中央高校基本科研业务费专项基金(2014QNB14)。

摘　　要：作为煤炭分选的重要化工分离技术,浮选过程中伊利石的水化会对分选效果造成极大影响。为研究伊利石(001)面和(001)面对水分子的吸附机理,使用Materials Studio软件对水分子在伊利石表面吸附位点预测与模拟计算,应用Multiwfn软件得到了水分子吸附前后伊利石表面静电势,并对吸附前后的电子态密度进行分析。结果表明:在伊利石表面硅氧环上,氧原子附近含有大量静电势极值点,水分子中的氢原子易于受到电负性更大的氧原子吸引,从而形成氢键,且更易吸附到IN-K-001面,水分子的吸附提升了伊利石表面静电势,吸附后体系能量降低,且为后续水化提供了更多吸附活性位点。As an important chemical separation technology for coal sorting,the hydration of illite during the flotation process will have a great impact on the sorting effect.In order to study the adsorption mechanism of water molecules on illite(001)and(001),the adsorption site prediction and simulation calculation of water molecules on illite surface were carried out using Materials Studio software.The surface potential of illite before and after adsorption of water molecules was obtained by Multiwfn software,and electronic of states before and after adsorption were analyzed.The results show that on the surface of illite,the oxygen atom contains a large number of extreme points of electrostatic potential.The hydrogen atoms in the water molecule are easily attracted by oxygen atoms with higher electronegativity,thus forming hydrogen bonds and being more easily adsorbed.On the IN-K-001 surface,the adsorption of water molecules enhances the electrostatic potential of the illite surface,and the energy of the system decreases after adsorption,and provides more adsorption active sites for subsequent hydration.

关 键 词：分子模拟 浮选 吸附 表面 分子静电势 态密度 

分 类 号：TD94[矿业工程—选矿]