Hydrogenolysis and hydroisomerization of neopentane on titanium and zirconium hydrides stabilized on the surface of SiO2: A theoretical study by density functional theory

Russian Journal of Physical Chemistry A

Volumn 82, Issue 2, 2008, Pages 193-200

  Besedin, D V ^a   Ustynyuk, L Yu ^a   Ustynyuk, Yu A ^a   Lunin, V V ^a  

^a MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST ACTIVITY; DENSITY FUNCTIONAL THEORY; HYDROCARBONS; ISOMERIZATION; SILICA; TRANSITION METALS;

HYDROCARBON SKELETON; NEOPENTANE HYDROGENOLYSIS; TRANSITION METAL HYDRIDES;

HYDRIDES;

EID: 38849127594     PISSN: 00360244     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (32)

1. V. A. Zakharov, V. K. Dudchenko, A. I. Min'kov, et al., Kinet. Katal. 17(3), 738 (1976) [Kinet. Catal. 17 (3), 643 (1976)].
2. V. A. Zakharov, V. K. Dudchenko, A. M. Kolchin, and Yu. I. Ermakov, Kinet. Katal. 16(3), 808 (1975) [Kinet. Catal. 16 (3), 702 (1975)].
3. V. K. Dudchenko, V. A. Zakharov, L. G. Echevskaya, et al., Kinet. Katal. 19(2), 354 (1978) [Kinet. Catal. 19 (2), 278 (1978)].
4. V. A. Zakharov, V. K. Dudchenko, E. A. Paukshtis, et al., J. Mol. Catal. 2, 421 (1977).
5. V. K. Dudchenko, V. A. Zakharov, Z. K. Bukatova, and Yu. I. Ermakov, Kinet. Katal. 19(3), 584 (1978).
6. N. G. Maksimov, V. K. Dudchenko, V. F. Anufrienko, et al., Teor. Eksp. Khim. 14(1), 53 (1978).
7. N. G. Maksimov, G. A. Nesterov, V. A. Zakharov, et al., React. Kinet. Catal. Lett. 8(1), 81 (1978).
8. V. A. Zakharov and Yu. I. Yermakov, Catal. Rev. Sci. Eng. 19(1), 67 (1979).
9. F. Quignard, A. Choplin, and J.-M. Basset, J. Chem. Soc., Chem. Commun., p. 1589 (1991).
10. F. Quignard, C. Lecuyer, C. Bougault, et al., Inorg. Chem. 31, 928 (1992).
11. C. Lecuyer, F. Quignard, A. Choplin, et al., Angew. Chem., Int. Ed. Engl. 30, 1660 (1991).
12. F. Quignard, C. Lecuyer, A. Choplin, et al., J. Chem. Soc., Dalton Trans., p. 1153 (1994).
13. F. Quignard, C. Lecuyer, A. Choplin, et al., J. Mol. Catal., Dalton Trans. 74, 353 (1992).
14. S. L. Scott and J.-M. Basset, J. Chem. Soc., Dalton Trans. 86, 5 (1994).
15. J. Corker, F. Lefebvre, C. Lecuyer, et al., Science (Washington, D.C.) 271, 966 (1996).
16. C. Rosier, G. Niccolai, and J.-M. Basset, J. Am. Chem. Soc. 119, 12408 (1997).
17. J.-M. Basset, F. Lefebvre, and C. Santini, Coord. Chem. Rev. 178-180, 1703 (1998).
18. F. Lefebvre and J.-M. Basset, J. Mol. Catal. A: Chem. 146, 3 (1999).
19. G. P. Niccolai and J.-M. Basset, Appl. Catal., A 146, 145 (1996).
20. V. Dufaud and J.-M. Basset, Angew. Chem., Int. Ed. Engl. 37(6), 806 (1998).
21. C. Coperet, M. Chabanas, R. P. Saint-Arroman, and J.-M. Basset, Angew. Chem., Int. Ed. Engl. 42(2), 156 (2003).
22. G. L. Casty, M. G. Matturro, G. R. Myers, et al., Organometallics 20, 2246 (2001).
23. L. Yu. Ustynyuk, Yu. A. Ustynyuk, D. N. Laikov, and V. V. Lunin, Izv. Akad. Nauk, Ser. Khim. 50(11), 1959 (2001) [Russ. Chem. Bull., Int. Ed. 50 (11), 2050 (2001)].
24. L. Yu. Ustynyuk, I. A. Aleshkin, Yu. V. Suleimanov, et al., Zh. Fiz. Khim. (in press).
25. L. Yu. Ustynyuk, D. V. Besedin, V. V. Lunin, and Yu. A. Ustynyuk, Zh. Fiz. Khim. 77(5), 823 (2003) [Russ. J. Phys. Chem. 77 (5), 733 (2003)].
26. D. V. Besedin, L. Yu. Ustynyuk, Yu. A. Ustynyuk, and V. V. Lunin, Mendeleev Commun., No. 5, 173 (2002).
27. L. Yu. Ustynyuk, D. V. Besedin, V. V. Lunin, and Yu. A. Ustynyuk, Zh. Fiz. Khim. 77(7), 1269 (2003) [Russ. J. Phys. Chem. 77 (7), 1139 (2003)].
28. D. V. Besedin, L. Yu. Ustynyuk, Yu. A. Ustynyuk, and V. V. Lunin, Top. Catal. 32(1-2), 47 (2005).
29. C. Coperet, A. Grouiller, J.-M. Basset, and H. Chermette, Chem. Phys. Phys. Chem. 4, 608 (2003).
30. F. Rataboul, A. Baudouin, C. Thieuleux, et al., J. Am. Chem. Soc. 126, 12541 (2004).
31. D. N. Laikov, Chem. Phys. Lett. 281, 151 (1997).
32. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).