Open AccessA 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 -
fìzika ì hìmìâ tverdogo tìla
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.