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    Efficient Hydrogenolysis of Alkanes at Low Temperature and Pressure Using Tantalum Hydride on MCM-41, and a Quantum Chemical Study

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    Type
    Article
    Authors
    Polshettiwar, Vivek cc
    Pasha, Farhan Ahmad
    De Mallmann, Aimery
    Norsic, Sébastien
    Thivolle-Cazat, Jean
    Basset, Jean-Marie cc
    KAUST Department
    Biological and Environmental Sciences and Engineering (BESE) Division
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2012-02-10
    Online Publication Date
    2012-02-10
    Print Publication Date
    2012-03-05
    Permanent link to this record
    http://hdl.handle.net/10754/562094
    
    Metadata
    Show full item record
    Abstract
    Hydrogenolysis 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.
    Citation
    Polshettiwar, V., Pasha, F. A., De Mallmann, A., Norsic, S., Thivolle-Cazat, J., & Basset, J. (2012). Efficient Hydrogenolysis of Alkanes at Low Temperature and Pressure Using Tantalum Hydride on MCM-41, and a Quantum Chemical Study. ChemCatChem, 4(3), 363–369. doi:10.1002/cctc.201100130
    Sponsors
    The authors thank ESCPE-Lyon, CNRS, and KAUST for financial and logistical support.
    Publisher
    Wiley
    Journal
    ChemCatChem
    DOI
    10.1002/cctc.201100130
    ae974a485f413a2113503eed53cd6c53
    10.1002/cctc.201100130
    Scopus Count
    Collections
    Articles; Biological and Environmental Science and Engineering (BESE) Division; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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