Experimental investigation and DFT calculation of different amine/ammonium salts adsorption on kaolinite

• Published in: Applied surface science Vol. 419; pp. 241 - 251
• Main Authors: Chen, Jun, Min, Fan-fei, Liu, Lingyun, Liu, Chunfu, Lu, Fangqin
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.10.2017
• Subjects: Adsorption mechanism; Amine/ammonium salts; Density functional theory; Hydrophobic aggregation; Kaolinite; surfaces; Amine/ammonium salts; Density functional theory; Kaolinite; Hydrophobic aggregation; surfaces; Adsorption mechanism
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2017.04.213

[Display omitted] •We investigate different amine/ammonium salts adsorption on kaolinite.•We calculate different amine/ammonium salts adsorption on kaolinite with DFT.•Different amine/ammonium salts can promote the settlement of kaolinite particles.•The adsorption mechanism is hydrogen-bond interaction and electrostatic attraction. The adsorption of four different amine/ammonium salts of DDA (Dodecyl amine), MDA (N-methyldodecyl amine), DMDA (N,N-dimethyldodecyl amine) and DTAC (Dodecyl trimethyl ammonium chloride) on kaolinite particles was investigated in the study through the measurement of contact angles, zeta potentials, aggregation observation, adsorption and sedimentation. The results show that different amine/ammonium salts can adsorb on the kaolinite surface to enhance the hydrophobicity and reduce the electronegativity of kaolinite particle surface, and thus induce a strong hydrophobic aggregation of kaolinite particles which promotes the settlement of kaolinite. To explore the adsorption mechanism of these four amine/ammonium salts on kaolinite surfaces, the adsorptions of DDA+, MDA+, DMDA+ and DTAC+ on kaolinite (001) surface and (001¯) surface are calculated with DFT (Density functional theory). The DFT calculation results indicate that different amine/ammonium cations can strongly adsorbed on kaolinite (001) surface and (001¯) surface by forming NH⋯O strong hydrogen bonds or CH⋯O weak hydrogen bonds, and there are strongly electrostatic attractions between different amine/ammonium cations and kaolinite surfaces. The main adsorption mechanism of amine/ammonium cations on kaolinite is hydrogen-bond interaction and electrostatic attraction.