Adsorption of Sc on the Surface of Kaolinite (001): A Density Functional Theory Study

The adsorption behavior of Sc on the surface of kaolinite (001) was investigated using the density functional theory via the generalized gradient approximation plane-wave pseudopotential method. The highest coordination numbers of hydrated [Formula: see text] , [Formula: see text] , and [Formula: see text] species are eight, six, and five, respectively. The adsorption model was based on [Formula: see text] , which has the most stable ionic configuration in the liquid phase. According to the adsorption energy and bonding mechanism, the adsorption of Sc ionic species can be categorized into outer layer and inner layer adsorptions. We found that the hydrated Sc ions were mainly adsorbed on the outer layer of the kaolinite (001)Al-OH and (00−1)Si-O surfaces through hydrogen bonding while also being adsorbed on the inner layer of the deprotonated kaolinite (001)Al-OH surface through coordination bonding. The inner layer adsorption has three adsorption configurations, with the lying hydroxyl group (O(l)) position having the lowest adsorption energy (−653.32 KJ/mol). The adsorption energy for the inner layer is lower compared to the outer layer, while the extent of deprotonation is limited. This is because the deprotonation of the inner adsorption layer is energetically unfavorable. We speculate that Sc ions species predominantly adsorb onto the surface of kaolinite (001) in an outer layer configuration.