Structure-reactivity relationship for catalytic activity of gallium oxide and sulfide clusters in zeolite

Journal of Physical Chemistry C

Volumn 113, Issue 11, 2009, Pages 4246-4249

  Pidko, Evgeny A ^a   Van Santen, Rutger A ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION FREE ENERGIES; ACTIVE SITES; C-H BOND ACTIVATIONS; CATALYTIC ACTIVITIES; CATALYTIC CYCLES; CATALYTIC DEHYDROGENATIONS; CATALYTIC PERFORMANCE; DESCRIPTOR; DFT CALCULATIONS; ELEMENTARY STEPS; ETHANE DEHYDROGENATIONS; FREE ENERGY CHANGES; GALLIUM OXIDES; GIBBS FREE ENERGY CHANGES; HIGH-SILICA ZEOLITES; LEWIS ACID-BASE; LIGHT ALKANES; OPTIMUM COMPOSITIONS; STRUCTURE-REACTIVITY RELATIONSHIPS; SULFIDE CLUSTERS;

ACTIVATION ENERGY; CATALYST ACTIVITY; DEHYDROGENATION; DESORPTION; ETHANE; FREE ENERGY; OLEFINS; OXYGEN; SILICA; STRUCTURAL OPTIMIZATION; SULFUR; SULFUR COMPOUNDS; ZEOLITES;

GALLIUM ALLOYS;

EID: 64749095081     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8113607     Document Type: Article

References (18)

1. Christensen, C. H.; Nørskov, J. K. J. Chem. Phys. 2008, 128, 182503. Munter, T. R.; Bligaard, T.; Christensen, C. H.; Nørskov, J. K. Phys. Chem. Chem. Phys. 2008, 10, 5202, and references therein. .
2. Jacobsen, C. J. H.; Dahl, S.; Clausen, B. S.; Bahn, S.; Logadottir, A.; Nørskov, J. K. J. Am. Chem. Soc. 2001, 123, 8404. Sehested, J.; Larsen, K. E.; Kustov, A. L.; Frey, A. M.; Johannessen, T.; Bligaard, T.; Andersson, M. P.; Nørskov, J. K.; Christensen, C. H. Top. Catal. 2007, 45, 9. Studt, F.; Abild-Pedersen, F.; Bligaard, T.; Sørensen, R. Z.; Christensen, C. H.; Nørskov, J. K. Science 2008, 320, 1320.
3. Bhan, A.; Delgass, W. N. Catal. Rev. 2008, 50, 19.
4. Rane, N.; Overweg, A. R.; Kazansky, V. B.; van Santen, R. A.; Hensen, E. J. M. J. Catal. 2006, 239, 478.
5. Lukyanov, D. B.; Vazhnova, T. Appl. Catal. A: Gen. 2007, 316, 61.
6. Hensen, E. J. M.; Pidko, E. A.; Rane, N.; van Santen, R. A. Angew. Chem., Int. Ed. 2007, 46, 7273.
7. (a) Pidko, E. A.; Kazanky, V. B.; Hensen, E. J. M.; van Santen, R. A. J. Catal. 2006, 240, 73.
8. (b) Pidko, E. A.; Hensen, E. J. M.; van Santen, R. A. J. Phys. Chem. C 2007, 111, 2103, and references therein.
9. (a) Pidko, E. A.; Hensen, E. J. M.; Zhidomirov, G. M.; van Santen, R. A. J. Catal. 2008, 255, 139.
10. (b) Pidko, E. A.; van Santen, R. A.; Hensen, E. J. M. Phys. Chem. Chem. Phys. 2009, DOI:10.1039/B815943B.
11. (a) Pereira, M. S.; Nascimento, M. A. C. J. Phys. Chem. B 2006, 110, 3231.
12. (b) Zhidomirov, G. M.; Shubin, A. A.; Milov, M. A.; Kazansky, V. B.; van Santen, R. A.; Hensen, E. J. M. J. Phys. Chem. C 2008, 112, 3321.
13. (c) Joshi, Y. V.; Thomson, K. T. J. Catal. 2007, 246, 249.
14. (d) Kusmin, I. V.; Zhidomirov, G. M.; Solkan, V. N. Int. J. Quantum Chem. 2007, 107, 2434, and references therein.
15. Density functional theory (DFT) calculations were carried out using Vienna ab initio simulation package (VASP)11 with the gradient-corrected PW9112 functional. The projected augmented wave (PAW) method13 was used to describe the electron-ion interactions, while a plane wave basis set was employed for valence electrons. The energy cutoff was set to 400 eV. The Brillouin zone sampling was restricted to the Γ point. Further details can be found in the Supporting Information.
16. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
17. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
18. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953. Kresse, G.; Joubert, J. Phys. Rev. B 1999, 59, 1758.