A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions | Zendy

А. А. Кравченко | Zendy; E. M. Demianenko | Zendy; A. G. Grebenyuk | Zendy; В. В. Лобанов | Zendy

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A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions

Author(s) -

А. А. Кравченко,

E. M. Demianenko,

A. G. Grebenyuk,

В. В. Лобанов

Publication year - 2018

Publication title -

physics and chemistry of solid state

Language(s) - English

Resource type - Journals

eISSN - 2309-8589

pISSN - 1729-4428

DOI - 10.15330/pcss.19.1.74-78

Subject(s) - adsorption , chemistry , aqueous solution , alkali metal , density functional theory , quantum chemistry , inorganic chemistry , basis set , quantum chemical , alkaline earth metal , ion exchange , computational chemistry , molecule , ion , organic chemistry , electrode , electrochemistry

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.

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