Abstract
• Influence mechanism of Mg 2+ doping on hydration activity of kaolinite surface is investigated. • H 2 O (single or multiple) adsorbs more stable on the Mg 2+ -doped kaolinite (0 0 1) surface. • H 2 O adsorption on Mg 2+ -doped kaolinite surface is mainly by hydrogen bonding and electrostatic attraction. • Mg 2+ doping significantly enhances the hydration activity of Mg 2+ -doped kaolinite (0 0 1) surface. To clarify the influence mechanism of Mg 2+ doping on hydration activity of kaolinite surface, the adsorption of H 2 O on the Mg 2+ -doped kaolinite surface is investigated using density functional theory (DFT) method. The results illustrate that Mg 2+ doping mainly enhances the reaction activity of kaolinite (0 0 1) surface on aluminum hydroxyl near Mg 2+ doping·H 2 O adsorbs on the Mg 2+ -doped kaolinite surface mainly through hydrogen bonding and electrostatic attraction, and Mg 2+ doping promotes the adsorption of H 2 O on the Mg 2+ -doped kaolinite (0 0 1) surface. As the number of H 2 O rises, the hydrogen bonding between H 2 O and the Mg 2+ -doped kaolinite surface become weaker, however, the interactions of Na + –H 2 O and H 2 O-H 2 O become stronger. The influence mechanism of Mg 2+ doping on hydration activity of kaolinite surface is mainly that Mg 2+ doping significantly enhances the hydration activity of kaolinite (0 0 1) surface. The results can provide theoretical support for efficient separation and separation of coal slurry water.
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