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

• Published in: Поверхность
• Date: 2015
• 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
• Subjects: Теория химического строения и реакционной способности поверхности. Моделирование процессов на поверхности
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/148456
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Simulation of the interaction between silica surface and acid or alkaline aqueous media / A.A. Kravchenko, E.M. Demianenko, O.M. Tsendra, V.V. Lobanov, A.G. Grebenyuk , M.I. Terets // Поверхность. — 2015. — Вип. 7 (22). — С. 36-41. — Бібліогр.: 12 назв. — англ.

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...