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

ChemCatChem

Volumn 4, Issue 3, 2012, Pages 363-369

  Polshettiwar, Vivek ^a   Pasha, Farhan A ^a   De Mallmann, A ^b   Norsic, S ^b   Thivolle Cazat, Jean ^b   Basset, Jean Marie ^a  

^a KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Saudi Arabia)

^b UNIVERSITÉ DE LYON   (France)

Author keywords

Alkanes; Hydrogenolysis; Supported catalyst; Surface organometallic chemistry; Tantalum

Indexed keywords

CATALYTIC PROCESS; DFT CALCULATION; HYDROPROCESSING; LOW TEMPERATURES; PETROCHEMICAL FEEDSTOCKS; PLAUSIBLE MECHANISMS; QUANTUM CHEMICAL STUDIES; REACTION MECHANISM; SUPPORTED CATALYST; SURFACE ORGANOMETALLIC CHEMISTRY; TURNOVER NUMBER;

ATMOSPHERIC PRESSURE; CATALYSTS; CHEMICAL ANALYSIS; DENSITY FUNCTIONAL THEORY; HYDRIDES; HYDROGENOLYSIS; HYDROLYSIS; INDICATORS (CHEMICAL); ORGANOMETALLICS; PARAFFINS; QUANTUM CHEMISTRY; TANTALUM; TEMPERATURE;

HYDROCRACKING;

EID: 84857525790     PISSN: 18673880     EISSN: 18673899     Source Type: Journal    
DOI: 10.1002/cctc.201100130     Document Type: Article

References (36)

1. J. R. Rostrup-Nielsen, I. Alstrup, Catal. Today 1999, 53, 311-316.
2. M. S. Rana, V. Samano, J. Ancheyta, J. A. I. Diaz, Fuel 2007, 86, 1216-1231.
3. K. Kochloefl, V. Banzant, J. Catal. 1967, 8, 250-260.
4. G. C. Bond, R. R. Rajaram, J. Phys. Chem. 1986, 90, 4877-4881.
5. J. R. Engstrom, D. W. Goodman, W. H. Weinberg, J. Am. Chem. Soc. 1988, 110, 8305-8319.
6. G. C. Bond, M. R. Gelsthorpe, J. Chem. Soc. Faraday Trans. 1991, 87, 2479-2485.
7. G. C. Bond, J. Calhoun, A. D. Hooper, J. Chem. Soc. Faraday Trans. 1996, 92, 5117-5128.
8. S. D. Jackson, G. J. Kelly, G. Webby, J. Catal. 1998, 176, 225-234.
9. G. C. Bond, A. D. Hooper, Appl. Catal. A 2000, 191, 69-81.
10. D. Lomota, W. Juszczyk, Z. Karpinski, R. Larsson, J. Mol. Catal. A 2002, 186, 163-172.
11. C. Lécuyer, F. Quignard, A. Choplin, D. Olivier, J. M. Basset, Angew. Chem. 1991, 103, 1692-1694; Angew. Chem. Int. Ed. Engl. 1991, 30, 1660-1663.
12. J. M. Basset, A. Baudouin, F. Bayard, J.-P. Candy, C. Coperet, A. De Mallmann, G. Godard, E. Kuntz, F. Lefebvre, C. Lucas, S. Norsic, K. Pelzer, A. Quadrelli, C. Santini, D. Soulivong, F. Stoffelbach, M. Taoufik, C. Thieuleux, J. Thivolle-Cazat, L. Veyre, Modern Surface Organometallic Chemistry (Eds.: J.M. Basset, R. Psaro, D. Roberto, R. Ugo), Wiley-VCH, Weinheim, 2009, p.23-73.
13. C. Rosier, G. P. Niccolai, J. M. Basset, J. Am. Chem. Soc. 1997, 119, 12408-12409.
14. J. Corker, F. Lefebvre, C. Lecuyer, V. Dufaud, F. Quignard, A. Choplin, J. Evans, J. M. Basset, Science 1996, 271, 966-969.
15. L. D'Ornelas, S. Reyes, F. Quignard, A. Choplin, J. M. Basset, Chem. Lett. 1993, 1931-1934.
16. C. Larabi, N. Merle, S. Norsic, M. Taoufik, A. Baudouin, C. Lucas, J. Thivolle-Cazat, A. deMallmann, J. M. Basset, Organometallics 2009, 28, 5647-5655.
17. V. Dufaud, J. M. Basset, Angew. Chem. 1998, 110, 848-852; Angew. Chem. Int. Ed. 1998, 37, 806-810.
18. V. Dufaud, J. M. Basset, WO9703147.
19. V. Vidal, A. Theolier, J. Thivolle-Cazat, J. M. Basset, Science 1997, 276, 99-102.
20. V. Vidal, A. Theolier, J. Thivolle-Cazat, J.-M. Basset, WO9802244.
21. O. Maury, L. Lefort, L. V. Vidal, J. Thivolle-Cazat, J. M. Basset, Angew. Chem. 1999, 111, 2121-2123; Angew. Chem. Int. Ed. 1999, 38, 1952-1955.
22. M. Chabanas, V. Vidal, C. Coperet, J. Thivolle-Cazat, J. M. Basset, Angew. Chem. 2000, 112, 2038-2041; Angew. Chem. Int. Ed. 2000, 39, 1962-1965.
23. F. Rataboul, M. Chabanas, A. DeMallmann, C. Copéret, J. Thivolle-Cazat, J. M. Basset, Chem. Eur. J. 2003, 9, 1426-34.
24. P. Avenier, M. Taoufik, A. Lesage, X. Solans-Monfort, A. Baudouin, A. deMallmann, L. Veyre, J. M. Basset, O. Eisenstein, L. Emsley, E. A. Quadrelli, Science 2007, 317, 1056-1060.
25. V. Polshettiwar, D. Cha, X. Zhang, J. M. Basset, Angew. Chem. 2010, 122, 9846-9850; Angew. Chem. Int. Ed. 2010, 49, 9652-9656.
26. V. Polshettiwar, J. Thivolle-Cazat, M. Taoufik, F. Stoffelbach, S. Norsic, J. M. Basset, Angew. Chem. 2011, 123, 2799-2803; Angew. Chem. Int. Ed. 2011, 50, 2747-2751.
27. S. Soignier, M. Taoufik, E. LeRoux, G. Saggio, C. Dablemont, A. Baudouin, F. Lefebvre, A. DeMallmann, J. Thivolle-Cazat, J. M. Basset, G. Sunley, B. M. Maunders, Organometallics 2006, 25, 1569-1577.
28. Gaussian 98 (Revision A.10), M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2001.
29. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
30. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244-13249.
31. C. T. Lee, W. T. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
32. D. Andrae, U. Haussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123-141.
33. A. W. Ehlers, M. Bohme, S. Dapprich, A. Gobbi, A. Hollwarth, V. Jonas, K. F. Kohler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 208, 111-114.
34. A. Höllwarth, M. Bohme, S. Dapprich, A. W. Ehlers, A. Gobbi, V. Jonas, K. F. Kohler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 208, 237-240.
35. R. A. Kendall, T. H. Dunning, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796-6806.
36. R. R. Schrock, J. D. Fellmann, J. Am. Chem. Soc. 1978, 100, 3359-3370.