A periodic density functional theory study of gallium-exchanged mordenite

Comptes Rendus Chimie

Volumn 8, Issue 3-4, 2005, Pages 509-520

  Rozanska, Xavier ^a,b,c   García Sánchez, Mayela ^a   Hensen, Emiel J M ^a   Van Santen, Rutger A ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Dehydrogenation; DFT; Gallium; Mordenite; Quantum chemistry; Zeolite

Indexed keywords

ALKANE; GALLIUM; ZEOLITE;

ARTICLE; CATALYSIS; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; STRUCTURE ANALYSIS;

EID: 17544362666     PISSN: 16310748     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.crci.2004.11.013     Document Type: Article

References (41)

1. P.B. Venuto Micropor. Mater. 2 1994 297
2. R.M. Barrer Zeolite and Clay Minerals as Sorbents and Moldecular Sieves 1978 Academic Press New York
3. R.A. Van Santen G.J. Kramer Chem. Rev. 95 1995 637
4. H.S. Sherry in: S.M. Auerbach K.A. Carrado P.K. Dutta (Eds.) Handbook of Zeolite Science and Technology 2003 Marcel Dekker New York 1007
5. R. Fricke H. Kooslick G. Lischke M. Richter Chem. Rev. 100 2000 2303
6. S. Senger L. Radom J. Am. Chem. Soc. 122 2000 2613
7. G.D. Mériaudeau C. Naccache J. Mol. Catal. 59 1990 L31
8. G.D. Meitzner E. Iglesia J.E. Baumgartner E.S. Huang J. Catal. 140 1993 209
9. M. Saito S. Watanabe I. Takahara M. Inaba K. Murata Catal. Lett. 89 2003 213
10. E.E. Davis A.J. Kolombos Australian Patent 509 1979 285
11. M.V. Frash R.A. Van Santen J. Phys. Chem. A 104 2000 2468
12. M.S. Pereira M.A.C. Nascimento Theor. Chem. Acc. 110 2003 441
13. Y.H. Hu E. Ruckenstein Acc. Chem. Res. 36 2003 791
14. J. Sauer Chem. Rev. 89 1989 199
15. X. Rozanska R.A. Van Santen in: S.M. Auerbach K.A. Carrado P.K. Dutta (Eds.) Handbook of Zeolite Science and Technology 2003 Marcel Dekker New York 785
16. X. Rozanska R.A. Van Santen in: C.R.A. Catlow R.A. Van Santen B. Smit (Eds.) Computer Modelling of Microporous and Mesoporous Materials 2004 Elsevier Amsterdam 165
17. J. Sauer M. Sierka F. Haase Transition State Modeling for Catalysis in: D.G. Truhlar K. Morokuma (Eds.) ACS Symposium Series 721 1999 American Chemical Society Washington, DC 358
18. X. Rozanska R.A. Van Santen F. Hutschka J. Hafner J. Catal. 215 2003 20
19. R.M. Barrer E.A.D. White J. Chem. Soc. 2 1952 1561
20. T. Demuth J. Hafner L. Benco H. Toulhoat J. Phys. Chem. B 104 2000 4593
21. T.-C. Tsai S.-Y. Chang I. Wang Ind. Eng. Chem. Res. 42 2003 6053
22. G. Kresse J. Hafner Phys. Rev. B 48 1993 13115
23. G. Kresse J. Furthmüller Comput. Mater. Sci. 6 1996 15
24. G. Kresse J. Furthmüller Phys. Rev. B 54 1996 11169
25. J.P. Perdew A. Zunger Phys. Rev. B 23 1981 5048
26. J.P. Perdew K. Burke Y. Wang Phys. Rev. B 54 1996 16533
27. G. Kresse J. Hafner J. Phys. Condens. Mater. 6 1994 8245
28. W. Loewenstein Am. Miner. 39 1954 92
29. C. Tuma J. Sauer Chem. Phys. Lett. 387 2004 388
30. M. Boronat P.M. Viruela A. Corma J. Am. Chem. Soc. 126 2004 3300
31. M.J. Frisch G.W. Trucks H.B. Schlegel M.A. Scuseria M.A. Robb J.R. Cheeseman V.G. Zakrzewski J.A. Montgomery 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 D.K. Malick D.K. Rabuck K. Raghavachari J.B. Foresman J. Cioslowski J.V. Ortiz 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 C. Gonzales M. Challacombe P.M.W. Gill B.G. Johnson W. Chen M.W. Wong J.L. Andress M. Head-Gordon E.S. Replogle J.A. Pople Gaussian 98, revision A. 1 1998 Gaussian, Inc. Pittsburgh, PA
32. A.D. Becke, Phys. Rev. A 38 (1988) 3098
33. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785
34. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
35. R. Ditchfield W.J. Hehre J.A. Pople J. Chem. Phys. 54 1971 724
36. B.S. Kwak W.M.H. Sachtler J. Catal. 145 1994 456
37. B.S. Kwak W.M.H. Sachtler J. Catal. 141 1993 729
38. M. García-Sánchez P.C.M.M. Magusin E.J.M. Hensen P.C. Thüne X. Rozanska R.A. Van Santen J. Catal. 219 2003 352
39. V.B. Kazansky I.N. Senchenya M.V. Frash R.A. Van Santen Catal. Lett. 27 1994 345
40. E.G. Derouane H. He S.B.D.-A. Hamid I.I. Ivanova Catal. Lett. 58 1999 1
41. J.B. Nicholas J.F. Haw J. Am. Chem. Soc. 120 1998 11804