Density functional theory studies of nitrous oxide adsorption and decomposition on Ga-ZSM-5.

Autor:	Solkan, V. N., Zhidomirov, G. M., Kazansky, V. B.
Předmět:	DENSITY functionals NITROUS oxide ADSORPTION (Chemistry) CHEMICAL decomposition ZEOLITES QUANTUM chemistry
Zdroj:	International Journal of Quantum Chemistry; 2007, Vol. 107 Issue 13, p2417-2425, 9p, 8 Diagrams, 3 Charts
Abstrakt:	In this study, density functional theory (DFT/B3LYP) was used to assess a possible reaction pathway for the catalytic dissociation of N2O. The active centers were taken to be mononuclear [Ga]+ and [Ga&dbond;O]+, and the surrounding portion of the zeolite was represented by a 3T cluster, namely (AlSi2O4H8). The first step of N2O decomposition involves the formation of [GaO]+ and the release of N2. The metal-oxo species produced in this step then react with N2O again, to release N2 and form GaO2. The calculated activation energies for N2O dissociation in Ga-ZSM-5 and GaO-ZSM-5 at B3LYP/6-31+G* level are 22.2 and 24.9 kcal/mol, respectively. The calculated energy of the molecular oxygen elimination from 3T-(GaO2) cluster is ΔH (298 K) = +46.5 kcal/mol and ΔG (298 K) = 35.9 kcal/mol. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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