Adsorption of methylamine cations on kaolinite basal surfaces: A DFT study

被引：15

作者：

Chen, Jun ^{[1
,2
,3
]}

Min, Fan-fei ^{[1
,2
]}

Liu, Ling-yun ^{[1
,2
]}

Jia, Fei-fei ^{[4
]}

机构：

[1] Anhui Univ Sci & Technol, State Key Lab Min Response & Disaster Prevent & C, Huainan 232001, Peoples R China

[2] Anhui Univ Sci & Technol, Dept Mat Sci & Engn, Huainan 232001, Peoples R China

[3] Minist Educ, Key Lab Coal Proc & Efficient Utilizat, Xuzhou 221116, Jiangsu, Peoples R China

[4] Wuhan Univ Technol, Sch Resources & Environm Engn, 122 Luoshi Rd, Wuhan 430070, Hubei, Peoples R China

来源：

PHYSICOCHEMICAL PROBLEMS OF MINERAL PROCESSING | 2020年 / 56卷 / 02期

基金：

中国国家自然科学基金;

关键词：

kaolinite; methylamine cations; density functional theory; competitive adsorption; adsorption mechanism; LOW-RANK COAL; CLAY-MINERALS; FLOTATION; SIMULATION; MONTMORILLONITE; DODECYLAMINE; SUSPENSIONS; PARTICLES; COLLECTOR; INSIGHTS;

D O I：

10.37190/ppmp/117769

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

To explore the interaction of alkylamine surfactants with kaolinite, the density functional theory (DFT) method was used to calculate the single adsorption of different methylamine cation on kaolinite basal surfaces and the competitive adsorption of methylamine cation and water molecule on kaolinite basal surfaces, respectively. Different methylamine cations can adsorb on kaolinite basal surfaces by electrostatic interaction and hydrogen bonds, and the methylamine cations more easily adsorbed on kaolinite Si-O surface. In the case of competitive adsorption with water molecule, the methylamine cation is capable of flushing out the surrounding water molecule to get rid of its steric effect and stably adsorbing on kaolinite basal surfaces, and the adsorption state of the competitive adsorption system is more stable. The adsorption mechanism of methylamine cation on kaolinite basal surface should be the result of electrostatic interaction and hydrogen bonds, and the electrostatic interaction plays the main role.

引用

页码：338 / 349

页数：12

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