Quantum Сhemical Study on Protolytic Equilibrium of Ammonia on Silica Surface

Authors

  • A. A. Kravchenko Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • A. G. Grebenyuk Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine

Abstract

Quantum chemical calculations on equilibrium spatial structure and formation energies of hydrated complexes of ammonia molecule on silica surface have been carried out by means of density functional theory method. The mechanism has been examined of ammonia molecule protonation and the most probable routes have been shown of adsorption of associative hydrated complexes on high disperse silica surface.

References

Экспериментальные методы в адсорбции и молекулярной хроматографии / Под ред. А.В. Киселева, В.П. Древинга. – Москва: Изд-во МГУ, 1973. – 448 с.

Geerlings P., Tariel N., Botrel A. et al. Interaction of Surface Hydroxyls with Adsorbed Molecules. A Quantum-Chemical Study // J. Phys. Chem. – 1984. – V. 88, N 23. – P. 5752–5759.

Sauer J., Ugliengo P., Garrone E., Saunders V.R Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment // Chem. Rev. – 1994. – V. 94, N 7. – P. 2095–2160.

Civalleri B., Ugliengo P. First Principles Calculations of the Adsorption of NH3 on a Periodic Model of the Silica Surface // J. Phys. Chem. B. – 2000. – V. 104, N 40. – P. 9491–9499.

Lee Ch., Fitzgerald G., Planas M., Novoa J.J. Ionization of Bases in Water: Structure and Stability of the NH4+???OH- Ionic Forms in Ammonia-Water Clusters // J. Phys. Chem. – 1996. – V. 100, N 18. – P. 7398–7404.

Bacelo D.E. Theoretical Study of Microscopic Solvation of Ammonia in Water Clusters: NH3(H2O)n, n = 3, 4 // J. Phys. Chem. A. – 2002. – V. 106, N 46. – P. 11190–11196.

Karthikeyan S., Singh N.J., Kim K.S. Undissociated versus Dissociated Structures for Water Clusters and Ammonia-Water Clusters: (H2O)n and NH3(H2O)n-1 (n = 5, 8, 9, 21). Theoretical Study // J. Phys. Chem. A. – 2008. – V. 112, N 29. – P.6527–6532.

Айлер Р. Химия кремнезема. В 2-х ч. – Москва: Мир, 1982. – 1127 с.

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How to Cite

(1)
Kravchenko, A. A.; Grebenyuk, A. G.; Lobanov, V. V. Quantum Сhemical Study on Protolytic Equilibrium of Ammonia on Silica Surface. Him. Fiz. Tehnol. Poverhni 2010, 1, 177-181.

Issue

Vol. 1 No. 2 (2010): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni

Section

Articles

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