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Quantum chemical simulation of the interaction between silica surface and sulfuric acid

The equilibrium spatial structures and formation energies have been calculated for sulfuric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-31G**. The interaction has been examined between orthosilicic acid and sulfuric acid molecu...

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Bibliographic Details
Date:2007
Author Affiliations:
  • A. A. Kravchenko — Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
  • A. G. Grebenyuk — Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
  • V. V. Lobanov — Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
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Main Authors: Kravchenko, A. A., Grebenyuk, A. G., Lobanov, V. V.
Format: Article
Language:Russian
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2007
Online Access:https://surfacezbir.com.ua/index.php/surface/article/view/204
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Journal Title:Surface
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Summary:The equilibrium spatial structures and formation energies have been calculated for sulfuric acid complexes on silica surface by means of ab initio Hartree-Fock-Roothaan method with use of extended basis set 6-31G**. The interaction has been examined between orthosilicic acid and sulfuric acid molecules accompanied by three water molecules. The energy effects have been calculated for destruction of disulfuric acid molecules due to the interaction with orthosilicic acid molecules as well for siloxane bond cleavage of a disilicic acid molecule due to interaction with a disulfuric acid molecule

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