Asymmetric Hybridization Orbitals at the Charged Interface Initiates New Surface Reactions: A Quantum Mechanics Exploration
2019
Although the first report of Hofmeister effects is over 130 years old, the origins of Hofmeister series remain debated. In this study, quantum mechanics (QM) analyses, dispersion-corrected p-DFT calculations and dynamic light scattering (DLS) determinations are combined with aim to unravel such scientific basis. QM analyses show that, asymmetric hybridization occurs for the outer-shell nsnpz orbitals at charged interfaces, and the asymmetric spz hybridization further initiates two unique processes for the interfacial ions: unusual polarization with a greatly enlarged polarizability and a new type covalent bonding of surface reactions with the asymmetric spz hybridization. The asymmetric hybridization theory is then applied and verified by surface reactions of K+ and Na+ with the charged montmorillonite surface. As predicted by QM analyses, p-DFT calculations show that, under no or low electric fields, the covalent bonding does not exist for both Na+ and K+, while under strong electric fields, the covalent...
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