Density Functional Theory Studies of Nitrous Oxide Adsorption and Decomposition on Ga-ZSM-5 Full article
Journal |
International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X |
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Output data | Year: 2007, Volume: 107, Number: 13, Pages: 2417-2425 Pages count : 9 DOI: 10.1002/qua.21375 | ||||
Tags | DFT, Ga-ZSM-5, Nitrous oxide adsorption, Nitrous oxide decomposition, Zeolite | ||||
Authors |
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Affiliations |
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Funding (2)
1 | Russian Foundation for Basic Research | 05-03-33103 |
2 | Council for Grants of the President of the Russian Federation | НШ-5746.2006.3 |
Abstract:
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=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 N-2. The metal-oxo species produced in this step then react with N2O again, to release N-2 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 Delta H (298 K) = +46.5 kcal/mol and Delta G (298 K) = 35.9 kcal/mol.
Cite:
Solkan V.N.
, Zhidomirov G.M.
, Kazansky V.B.
Density Functional Theory Studies of Nitrous Oxide Adsorption and Decomposition on Ga-ZSM-5
International Journal of Quantum Chemistry. 2007. V.107. N13. P.2417-2425. DOI: 10.1002/qua.21375 WOS Scopus РИНЦ
Density Functional Theory Studies of Nitrous Oxide Adsorption and Decomposition on Ga-ZSM-5
International Journal of Quantum Chemistry. 2007. V.107. N13. P.2417-2425. DOI: 10.1002/qua.21375 WOS Scopus РИНЦ
Dates:
Submitted: | Dec 14, 2006 |
Accepted: | Mar 16, 2007 |
Published online: | May 1, 2007 |
Published print: | Nov 1, 2007 |
Identifiers:
Web of science | WOS:000249459800014 |
Scopus | 2-s2.0-34548572494 |
Elibrary | 13557630 |
Chemical Abstracts | 2007:1069372 |
Chemical Abstracts (print) | 148:544204 |
OpenAlex | W1965416525 |