DFT Analysis of Propane Cyclization over Binuclear Ga-Clusters in Mordenite Full article
Journal |
Journal of Molecular Catalysis A: Chemical
ISSN: 1381-1169 |
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Output data | Year: 2009, Volume: 305, Number: 1-2, Pages: 90-94 Pages count : 5 DOI: 10.1016/j.molcata.2009.02.037 | ||||||
Tags | Cyclo-propane, DFT, Ga-exchanged zeolites, Propane | ||||||
Authors |
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Affiliations |
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Funding (2)
1 | Wallonie-Bruxelles International | 2008/18342 |
2 | University of Namur | 2.4578.02 |
Abstract:
Molecular and dissociative adsorption of propane on binuclear (Ga2O2)2+ cluster located at the cation positions of Ga-exchanged mordenite zeolite are modeled using DFT calculations via the isolated cluster approach. Relative energies of the dissociative intermediates show the most stable bidentate complexes, i.e., via both primary C atoms of propane to both Ga atoms. This structure really is the suitable precursor of cyclo-propane formation. The hypothesis of cyclo-propane intermediate was proposed by Derouane et al. to explain the 13C/12C exchange migration within propane molecules in Ga-exchanged zeolites.
Cite:
Larin A.V.
, Zhidomirov G.M.
, Trubnikov D.N.
, Vercauteren D.P.
DFT Analysis of Propane Cyclization over Binuclear Ga-Clusters in Mordenite
Journal of Molecular Catalysis A: Chemical. 2009. V.305. N1-2. P.90-94. DOI: 10.1016/j.molcata.2009.02.037 WOS Scopus РИНЦ
DFT Analysis of Propane Cyclization over Binuclear Ga-Clusters in Mordenite
Journal of Molecular Catalysis A: Chemical. 2009. V.305. N1-2. P.90-94. DOI: 10.1016/j.molcata.2009.02.037 WOS Scopus РИНЦ
Dates:
Published online: | Mar 13, 2009 |
Published print: | Jun 15, 2009 |
Identifiers:
Web of science | WOS:000266736400013 |
Scopus | 2-s2.0-65649094889 |
Elibrary | 13601310 |
Chemical Abstracts | 2009:571391 |
Chemical Abstracts (print) | 153:259929 |
OpenAlex | W2038862082 |