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dc.contributor.authorPolshettiwar, Vivek
dc.contributor.authorPasha, Farhan Ahmad
dc.contributor.authorDe Mallmann, Aimery
dc.contributor.authorNorsic, Sébastien
dc.contributor.authorThivolle-Cazat, Jean
dc.contributor.authorBasset, Jean-Marie
dc.date.accessioned2015-08-03T09:44:39Z
dc.date.available2015-08-03T09:44:39Z
dc.date.issued2012-02-10
dc.identifier.issn18673880
dc.identifier.doi10.1002/cctc.201100130
dc.identifier.urihttp://hdl.handle.net/10754/562094
dc.description.abstractHydrogenolysis of hydrocarbons is of considerable technological importance for applications such as the hydroprocessing of petrochemical feedstocks to generate high-value and useful chemicals and fuels. We studied the catalytic activity of tantalum hydride supported on MCM-41 for the hydrogenolysis of alkanes at low temperature and low atmospheric pressure in a dynamic reactor. The reactions proceed with good turnover numbers, and the catalyst could be reused for several times, which makes the overall catalytic process sustainable. We derived the plausible mechanism by using DFT calculations and identified the preferred pathways by the analysis of potential energy surface. Our results and the proposed reaction mechanism demonstrate the viability of the "catalyst-by-design" approach. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
dc.description.sponsorshipThe authors thank ESCPE-Lyon, CNRS, and KAUST for financial and logistical support.
dc.publisherWiley
dc.subjectAlkanes
dc.subjectHydrogenolysis
dc.subjectSupported catalyst
dc.subjectSurface organometallic chemistry
dc.subjectTantalum
dc.titleEfficient Hydrogenolysis of Alkanes at Low Temperature and Pressure Using Tantalum Hydride on MCM-41, and a Quantum Chemical Study
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemCatChem
dc.contributor.institutionInstitut de Chimie de Lyon, Université de Lyon 1CPE Lyon, CNRS, UMR 5265 C2P2, LCOMS, 43 Blvd du 11 Novembre 1918, Villeurbanne cedex, France
kaust.personPolshettiwar, Vivek
kaust.personBasset, Jean-Marie
kaust.personPasha, Farhan Ahmad
dc.date.published-online2012-02-10
dc.date.published-print2012-03-05


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