Methane dehydrogenation on monomeric Rh center located on (100) γ-alumina - A theoretical study

Surface Science

Volumn 606, Issue 23-24, 2012, Pages 1899-1905

  Qin, Song ^a,c   Yang, Hua Qing ^b   Gao, Chao ^b   Xu, Jian ^b   Hu, Chang Wei ^a  

^a China   (China)

^b SICHUAN UNIVERSITY   (China)

^c Neijiang Teacher College   (China)

Author keywords

Alumina; Methane; PBE0; Rhodium

Indexed keywords

ACTIVATION BARRIERS; ACTIVE SITE; ALUMINA SUPPORT; C-H BOND CLEAVAGE; CUT-OUT; EQUILIBRIUM GEOMETRIES; METHANE ACTIVATION; MODEL CATALYSTS; OXYGEN ATOM; PBE0; REACTION MECHANISM; SUBSTRATE ACTIVATION; THEORETICAL STUDY;

ALUMINA; ALUMINUM; CATALYSTS; DEHYDROGENATION; OXYGEN; RHODIUM;

METHANE;

EID: 84866384739     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2012.07.037     Document Type: Article

References (33)

1. B.C. Enger, R. Lodeng, and A. Holmen Appl. Catal. A 346 2008 1
2. P.M. Torniainen, X. Chu, and L.D. Schmidt J. Catal. 146 1994 1
3. O.V. Buyevskaya, D. Wolf, and M. Baerns Catal. Lett. 29 1994 249
4. O.V. Buyevskaya, K. Walter, D. Wolf, and M. Baerns Catal. Lett. 38 1996 81
5. Z. Tian, O. Dewaele, and G.B. Marin Catal. Lett. 57 1999 9
6. M.R.A. Blomberg, P.E.M. Siegbahn, and M. Svensson J. Am. Chem. Soc. 114 1992 6095
7. Y.-M. Chen, and P.B. Armentrout J. Phys. Chem. 99 1995 10775
8. P.E.M. Siegbahn J. Am. Chem. Soc. 118 1996 1487
9. J. Espinosa-Garcia, J.C. Corchado, and D.G. Truhlar J. Am. Chem. Soc. 119 1997 9891
10. G. Wang, M. Chen, and M. Zhou Chem. Phys. Lett. 412 2005 46
11. R. Wang, H. Xu, Y. Chen, and W. Li Chin. J. Catal. 28 2007 293
12. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat J. Catal. 211 2002 1
13. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat J. Catal. 226 2004 54
14. J. Handzlik, J. Ogonowski, and R. Tokarz-Sobieraj Catal. Today 101 2005 163
15. F.M. Bickelhaupt J. Comput. Chem. 20 1999 114
16. W.-J. van Zeist, and F.M. Bickelhaupt Org. Biomol. Chem. 8 2010 3118
17. W.-J. van Zeist, R. Visser, and F.M. Bickelhaupt Chem. Eur. J. 15 2009 6112
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J.A. Pople Gaussian 03, Revision B. 05 2003 Gaussian, Inc. Pittsburgh, PA
19. A.D. Becke Phys. Rev. A 38 1988 3098
20. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
21. B. Miehlich, A. Savin, H. Stoll, and H. Preuss Chem. Phys. Lett. 157 1989 200
22. G. Igel-Mann, H. Stoll, and H. Preuss Mol. Phys. 65 1988 1321
23. C. Adamo, and V. Barone J. Chem. Phys. 110 1999 6158
24. N.E. Schultz, G. Staszewska, P. Staszewski, and D.G. Truhlar J. Phys. Chem. B 108 2004 4850
25. W.A. de Jong, R.J. Harrison, and D.A. Dixon J. Chem. Phys. 114 2001 48
26. R. Seeger, and J.A. Pople J. Chem. Phys. 66 1977 3045
27. R. Bauerschmit, and R. Ahlrichs J. Chem. Phys. 104 1996 9047
28. A.E. Reed, R.B. Weinstock, and F. Weinhold J. Chem. Phys. 83 1985 735
29. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem. Rev. 88 1988 899
30. C. Gao, H.-Q. Yang, J. Xu, S. Qin, and C.-W. Hu J. Comput. Chem. 31 2010 938
31. M.-Y. Yang, H.-Q. Yang, C. Gao, S. Qin, and C.-W. Hu Struct. Chem. 22 2011 983
32. P.B. Armentrout, and I. Kretzschmar J. Phys. Chem. A 113 2009 10955
33. L. Iglesias Can. J. Phys. 44 1966 895