A Quantum Chemistry Study on the Interaction Between Silica Surface and Aqueous Alkaline Solutions
Journal Title: Фізика і хімія твердого тіла - Year 2018, Vol 19, Issue 1
Abstract
A quantum chemical analysis has been carried out of the equilibrium structure and energy parameters of hydrated Li+, Na+, and K+ cations interacting with ionized silica surface by means of density functional theory method with extended basis set 6-31++G(d,p) and exchange-correlation functional B3LYP. The calculated adsorption energy values related to those cations reproduce the experimental adsorption row of alkali metal cations at pH = 10.
Authors and Affiliations
А. А. Kravchenko, E. M. Demianenko, А. G. Grebenyuk, V. Lobanov
Keywords
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- EP ID EP328232
- DOI 10.15330/pcss.19.1.74-78
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