Mechanism of methane oxidation by transition metal oxides: A cluster model study

Catalysis Today

Volumn 117, Issue 1-3, 2006, Pages 133-137

  Fu, Gang ^a   Xu, Xin ^a   Wan, Huilin ^a  

^a XIAMEN UNIVERSITY   (China)

Author keywords

C single bond H bond activation; H abstraction; Methane oxidation; Transition metal oxide

Indexed keywords

CHEMICAL BONDS; OXIDATION; TRANSITION METAL COMPOUNDS; TUNGSTEN COMPOUNDS;

C{SINGLE BOND}H BOND ACTIVATION; H ABSTRACTION; METHANE OXIDATION; TRANSITION METAL OXIDE;

METHANE;

EID: 33748164068     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2006.05.048     Document Type: Article

References (54)

1. Foster N.R. Appl. Catal. 85 (1985) 1
2. Gesser H.D., Hunter N.R., and Prakash C.B. Chem. Rev. 85 (1985) 235
3. Fould G.A., and Gray B.F. Fuel Proc. Tech. 42 (1995) 129
4. Hall T.J., Hargreaves J., Huncthing G.J., Richard R.W., Joyner W., and Taylor S.H. Fuel Proc. Tech. 42 (1995) 151
5. Shilov A.E., and Shul'pin G.B. Chem. Rev. 97 (1997) 2879
6. Crabtree R.H. J. Chem. Soc. Dalton Trans. (2001) 2437
7. Otsuka K., and Wang Y. Appl. Catal. A 221 (2001) 145
8. Tabata K., Teng Y., Takemoto T., Suzuki E., Banares M.A., Pena M.A., and Fierro J.L.G. Catal. Rev. 44 (2002) 1
9. Arena F., and Parmaliana A. Acc. Chem. Res. 36 (2003) 867
10. Khan M.M., and Somorjai G.A. J. Catal. 91 (1985) 263
11. Spencer N.D., and Pereira C.J. J. Catal. 116 (1989) 399
12. Zhen K.J., Khan M.M., Mak C.J., Lewis K.B., and Somorjai G.A. J. Catal. 94 (1985) 501
13. Spencer N.D., and Pereira C.J. AIChE J. 33 (1987) 1808
14. Smith M.R., and Ozkan U.S. J. Catal. 141 (1993) 124
15. Zhang X., He D.H., Zhang Q.J., Ye Q., Xu B.Q., and Zhu Q.M. Appl. Catal. A 249 (2001) 107
16. Kobayashi T., Nakagawa K., Tabata K., and Haruta M. J. Chem. Soc. Chem. Commun. (1994) 1609
17. Wang Y., and Osuka K. J. Catal. 155 (1995) 256
18. Arena F., Gatti G., Martra G., Coluccia S., Stievano L., Spadaro L., Famulari P., and Parmaliana A. J. Catal. 231 (2005) 365
19. de Lucas A., Valverde J.L., and Canizares P. Appl. Catal. A 172 (1998) 165
20. de Lucas A., Valverde J.L., and Canizares P. Appl. Catal. A 184 (1999) 143
21. McCormick R.L., Alptekin G.O., Herring A.M., Ohno T.R., and Dec S.F. J. Catal. 172 (1997) 160
22. Yoshizawa K., Shiota Y., and Yamabe T. J. Am. Chem. Soc. 120 (1998) 564
23. Yoshizawa K., Shiota Y., and Yamabe T. Organometallics 17 (1998) 2785
24. Yoshizawa K., Shiota Y., Yumura T., and Yamabe T. J. Phys. Chem. B 104 (2000) 734
25. Yoshizawa K. Coord. Chem. Rev. 226 (2002) 251 and reference therein
26. Liu H.F., Liu R.S., Liew D.Y., Johnson R.E., and Lunsford J.H. J. Am. Chem. Soc. 106 (1984) 4117
27. Gilardoni F., Bell A.T., Chakraborty A., and Boulet P. J. Phys. Chem. B 104 (2000) 12250
28. Grzybowska-Swierkosz B. Top. Catal. 11/12 (2000) 23
29. Moro-oka Y. Appl. Catal. A 181 (1999) 323
30. Haber J. Stud. Surf. Sci. Catal. 110 (1997) 1
31. Busca G., Finocchio E., Lorenzelli V., Ramis G., and Baldi M. Catal. Today 49 (1999) 453
32. Sinev M.Y. J. Catal. 216 (2003) 468
33. Kuba S., Heydorn P.C., Grasselli R.K., Gates B.C., Che M., and Knözinger H. Phys. Chem. Chem. Phys. 3 (2001) 146
34. Fu G., Xu X., Lu X., and Wan H.L. J. Am. Chem. Soc. 127 (2005) 3989
35. Fu G., Xu X., Lu X., and Wan H.L. J. Phys. Chem. B 109 (2005) 6416
36. Jang Y.H., and Goddard W.A. J. Phys. Chem. B 106 (2002) 5997
37. Fialko E.F., Kikhtenko A.V., and Goncharov V.B. Organometalics 17 (1998) 25
38. Schroder D., and Schwarz H.H. Angew. Chem., Int. Ed. Engl. 34 (1995) 1973
39. Hill C.L., and Prosser-McCartha C.M. Coord. Chem. Rev. 143 (1995) 407
40. Barton D.G., Shtein M., Wilson R.D., Soled S.L., and Iglesia E. J. Phys. Chem. B 103 (1999) 630
41. Chen K.D., Bell A.T., and Iglesia E. J. Phys. Chem. B 104 (2000) 1292
42. Xie S., Chen K.D., Bell A.T., and Iglesia E. J. Phys. Chem. B 104 (2000) 10059
43. Yang W., Wang X., Guo Q., Zhang Q., and Wang Y. New J. Chem. 27 (2003) 1301
44. Becke A.D. Phys. Rev. A 38 (1988) 3098
45. Lee C.T., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785
46. Hehre W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
47. Hariharan P.C., and Pople J.A. Theo. Chim. Acta 28 (1973) 213
48. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
49. 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.
50. Xu X., Faglioni F., and Goddard W.A. J. Phys. Chem. A 106 (2002) 7171
51. Rappé A.K., and Goddard W.A. Nature 285 (1980) 311
52. Unpublished result.
53. Chen K.D., Bell A.T., and Iglesia E. J. Phys. Chem. B 104 (2000) 1292
54. At the same level of calculation, we find that the barrier for the most favorable H abstraction, from the central methylene C{single bond}H, is 43.5 kcal/mol, while the barrier for the most favorable (2 + 2), using the terminal methyl C{single bond}H, is 44.4 kcal/mol