Keggin type aluminum polycations can exist as different isomers that are related by rotations of trimeric Al subunits. These nanoclusters are a constituent of polyaluminum chloride coagulants used in water treatment, which motivates interest in how these clusters are stabilized by aqueous cations. Building off of our previous theoretical study of how the alpha isomer Keggin interacts with anions, here we use calculations based on density functional theory to model cation adsorption at different high symmetry sites on the particle surfaces. By modeling a range of cation adsorptions, we isolate how charge, electron configuration, and size all influence how strongly cations bind. We also use electronic structure analysis to provide molecular-level details about the cation-cluster bonding interactions.

Density functional theory study of cation adsorption at the capping sites of Keggin-type Al nanoclusters

255th National Meeting (2018)

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