Chemistry, Physics and Technology of Surface, 2010, 1 (2), 177-181.

Quantum Сhemical Study on Protolytic Equilibrium of Ammonia on Silica Surface



A. A. Kravchenko, A. G. Grebenyuk, V. V. Lobanov

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.

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References


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Copyright (©) 2010 А. А. Kravchenko, А. G. Grebenyuk, V. V. Lobanov

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