Adsorption of methylamine cations on kaolinite basal surfaces: A DFT study
Jun Chen 1  
,  
Fan-fei Min 1
,  
Ling-yun Liu 1
,  
 
 
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1
Anhui University of Science and Technology, Huainan 232001, China
2
School of Resources and Environmental Engineering, Wuhan University of Technology, 122 Luoshi Road, Wuhan, Hubei, 430070, China
CORRESPONDING AUTHOR
Jun Chen   

Anhui University of Science and Technology, Huainan 232001, China
Publication date: 2020-02-03
 
Physicochem. Probl. Miner. Process. 2020;56(2):338–349
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ABSTRACT
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.
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