A DFT Study of Tungsten-Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site. Maihom, T.; Probst, M.; and Limtrakul, J. ChemPhysChem, 16(15):3334-3339, 2015. cited By 22
A DFT Study of Tungsten-Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site [link]Paper  doi  abstract   bibtex   
Tungsten-methylidene formation from ethene on either the WIV, WV, or WVI active sites of a W/ZSM-5 zeolite is investigated by using the M06-L functional. The reaction is assumed to proceed in two steps; the first step is the [2+2] cycloaddition between ethene and the W-O active site to form an oxametallacycle intermediate. The intermediate is then decomposed to produce the W-methylidene active site from the metathesis reaction. The overall activation barrier of the reaction on WVI (27.3 kcal mol-1) is considerably lower than the ones for WIV and WV (69.4 and 37.1 kcal mol-1, respectively). Moreover, the reaction involving the WVI site also stabilizes intermediates and products to a larger extent than the ones on the WIV and WV sites. As a result, we have demonstrated that the reaction of the W-methylidene metathesis active site is both kinetically and thermodynamically favored to occur on the WVI active site of the zeolite. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
@ARTICLE{Maihom20153334,
author={Maihom, T. and Probst, M. and Limtrakul, J.},
title={A DFT Study of Tungsten-Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site},
journal={ChemPhysChem},
year={2015},
volume={16},
number={15},
pages={3334-3339},
doi={10.1002/cphc.201500427},
note={cited By 22},
url={https://www.scopus.com/inward/record.uri?eid=2-s2.0-84945448157&doi=10.1002%2fcphc.201500427&partnerID=40&md5=57fad68487484e2ee94a5323d6d75815},
affiliation={Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom, 73140, Thailand; Department of Chemistry, NANOTEC Center for Nanoscale Materials Design for Green Nanotechnology, Kasetsart University, Bangkok, 10900, Thailand; Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck, 6020, Austria; Department of Materials Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong, 21210, Thailand},
abstract={Tungsten-methylidene formation from ethene on either the WIV, WV, or WVI active sites of a W/ZSM-5 zeolite is investigated by using the M06-L functional. The reaction is assumed to proceed in two steps; the first step is the [2+2] cycloaddition between ethene and the W-O active site to form an oxametallacycle intermediate. The intermediate is then decomposed to produce the W-methylidene active site from the metathesis reaction. The overall activation barrier of the reaction on WVI (27.3 kcal mol-1) is considerably lower than the ones for WIV and WV (69.4 and 37.1 kcal mol-1, respectively). Moreover, the reaction involving the WVI site also stabilizes intermediates and products to a larger extent than the ones on the WIV and WV sites. As a result, we have demonstrated that the reaction of the W-methylidene metathesis active site is both kinetically and thermodynamically favored to occur on the WVI active site of the zeolite. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.},
author_keywords={density functional calculations;  metathesis;  methylidene;  tungsten oxide;  zeolites},
document_type={Article},
source={Scopus},
}
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