Моделювання взаємодії поверхні кремнезему з кислотами та лугами у водному середовищі

• 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: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2015
• Online Access: https://surfacezbir.com.ua/index.php/surface/article/view/566
• Journal Title: Surface

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...