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

  1. Prof. Dr. Vivek Polshettiwar1,*,
  2. Dr. Farhan A. Pasha1,
  3. Dr.  A. De Mallmann2,
  4. Dr.  S. Norsic2,
  5. Dr. Jean Thivolle-Cazat2,*,
  6. Prof. Dr. Jean-Marie Basset1,*

Article first published online: 10 FEB 2012

DOI: 10.1002/cctc.201100130

Issue

ChemCatChem

ChemCatChem

Volume 4, Issue 3, pages 363–369, March 5, 2012

Additional Information

How to Cite

Polshettiwar, V., Pasha, F. A., De Mallmann, A., Norsic, S., Thivolle-Cazat, J. and Basset, J.-M. (2012), Efficient Hydrogenolysis of Alkanes at Low Temperature and Pressure Using Tantalum Hydride on MCM-41, and a Quantum Chemical Study. ChemCatChem, 4: 363–369. doi: 10.1002/cctc.201100130

Author Information

  1. 1

    KAUST Catalysis Center (KCC), King Abdullah University of Science and Technology, Thuwal (Saudi Arabia)

  2. 2

    Institut de Chimie de Lyon, Université de Lyon 1CPE Lyon, CNRS, UMR 5265 C2P2, LCOMS, 43 Blvd du 11 Novembre 1918, Villeurbanne cedex (France)

*KAUST Catalysis Center (KCC), King Abdullah University of Science and Technology, Thuwal (Saudi Arabia)

Publication History

  1. Issue published online: 29 FEB 2012
  2. Article first published online: 10 FEB 2012
  3. Manuscript Revised: 10 OCT 2011
  4. Manuscript Received: 15 APR 2011

Funded by

  • ESCPE-Lyon
  • CNRS
  • KAUST

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Keywords:

  • alkanes;
  • hydrogenolysis;
  • supported catalyst;
  • surface organometallic chemistry;
  • tantalum

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.

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