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Simulation of the interaction between silica surface and acid or alkaline aqueous media

A quantum chemical analysis has been carried out of the equilibrium structure of hydrated HCl and HBr acid complexes and alkaline metal hydroxides on silica surface by means of density functional theory method with extended basis set 6-31++G(d,p) and exchange-correlation functional B3LYP. Deprotonat...

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Bibliographic Details
Main Authors:	Kravchenko, A.A., Demianenko, E.M., Tsendra, O.M., Lobanov, V.V., Grebenyuk, A.G., Terets, M.I.
Format:	Article
Language:	English
Published:	Інститут хімії поверхні ім. О.О. Чуйка НАН України 2015
Series:	Поверхность
Subjects:	Теория химического строения и реакционной способности поверхности. Моделирование процессов на поверхности
Online Access:	http://dspace.nbuv.gov.ua/handle/123456789/148456
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Simulation of the interaction between silica surface and acid or alkaline aqueous media

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