Hydrogen adsorption on zeolite-supported tetrairidium clusters. Thermodynamic modeling from density functional calculations

Journal of Physical Chemistry C

Volumn 112, Issue 47, 2008, Pages 18572-18577

  Petrova, Galina P ^a   Vayssilov, Georgi N ^a   Rösch, Notker ^b  

^a UNIVERSITY OF SOFIA   (Bulgaria)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CATALYSTS; HYDROGEN; IRIDIUM; NONMETALS; THERMODYNAMICS; ZEOLITES;

AVERAGE NUMBERS; DEHYDROXYLATED ZEOLITES; DENSITY-FUNCTIONAL CALCULATIONS; HYDROGEN ADSORPTIONS; HYDROGEN LOADINGS; HYDROGENATED CLUSTERS; PRETREATMENT; SPECTRAL DATUMS; SUPPORTED METALS; TETRAIRIDIUM CLUSTERS; THERMODYNAMIC MODELING; THERMODYNAMIC MODELS;

GAS ADSORPTION;

EID: 57649098162     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8073909     Document Type: Article

References (47)

1. Handbook of Heterogeneous Catalysis; Ertl, G.; Knözinger, H.; Weitkamp, J., Eds.; Wiley-VCH: Weinheim, 1997.
2. Argo, A. M.; Odzak, J. F.; Gates, B. C. J. Am. Chem. Soc. 2003, 125, 7107.
3. Alexeev, O. S.; Li, F.; Amiridis, M. D.; Gates, B. C. J. Phys. Chem. B 2005, 109, 2338.
4. Argo, A. M.; Odzak, J. F.; Goellner, J. F.; Lai, F. S.; Xiao, F.-S.; Gates, B. C. J. Phys. Chem. B 2006, 110, 1775.
5. Li, F.; Gates, B. C. J. Phys. Chem. C 2007, 111, 262.
6. Wei, J.; Iglesia, E. Angew. Chem., Int. Ed. 2004, 43, 3685.
7. Wei, J.; Iglesia, E. Phys. Chem. Chem. Phys. 2004, 6, 3754.
8. Kip, B. J.; Duivenvoorden, F. B. M.; Koningsberger, D. C.; Prins, R. J. Catal. 1987, 105, 26.
9. Miyao, T.; Minoshima, K.; Kurokawa, Y.; Shinohara, K.; Shen, W. H.; Naito, S. Catal. Today 2008, 132, 132.
10. Petrova, G. P.; Vayssilov, G. N.; Rösch, N. J. Phys. Chem. C 2007, 111, 14484.
11. Kawi, S.; Chang, J.-R.; Gates, B. C. J. Phys. Chem. 1993, 97, 10599.
12. Kawi, S.; Gates, B. C. J. Phys. Chem. 1994, 98, 12978.
13. Kawi, S.; Gates, B. C. J. Phys. Chem. 1995, 99, 8824.
14. Li, F.; Gates, B. C. J. Phys. Chem. B 2003, 107, 11589.
15. Triantafillou, N. D.; Miller, J. T.; Gates, B. C. J. Catal. 1995, 155, 131.
16. Petrova, G. P.; Vayssilov, G. N.; Rösch, N. Chem. Phys. Lett. 2007, 444, 215.
17. Atkins, P. W. Physical Chemistry, 7th ed.; Oxford University Press: Oxford, 2002.
18. Reuter, K.; Scheffler, M. Phys. Rev. B 2003, 68, 045407.
19. Reuter, K.; Scheffler, M. Phys. Rev. Lett. 2003, 90, 461031.
20. Loffreda, D. Surf. Sci. 2006, 600, 2103.
21. Xu, Y.; Shelton, W. A.; Schneider, W. F. J. Phys. Chem. B 2006, 110, 16591.
22. Dunlap, B. I.; Rösch, N. Adv. Quantum Chem. 1990, 21, 317.
23. Rösch, N.; Krüger, S.; Mayer, M.; Nasluzov, V. A. In Recent Development and Applications of Modern Density Functional Theory. Theoretical and Computational Chemistry; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; Vol. 4, p 497.
24. Belling, T.; Grauschopf, T.; Krüger, S.; Mayer, M.; Nörtemann, F.; Staufer, M.; Zenger, C.; Rösch, N. In High Performance Scientific and Engineering Computing, Lecture Notes in Computational Science and Engineering; Bungartz, H.-J., Durst, F., Zenger, C., Eds.; Springer: Heidelberg, 1999; Vol. 8, p 439.
25. Belling, T.; Grauschopf, T.; Krüger, S.; Nörtemann, F.; Staufer, M.; Mayer, M.; Nasluzov, V. A.; Birkenheuer, U.; Hu, A.; Matveev, A. V.; Shor, A. M.; Fuchs-Rohr, M. S. K.; Neyman, K. M.; Ganyushin, D. I.; Kerdcharoen, T.; Woiterski, A.; Gordienko, A. B.; Majumder, S.; Rösch, N. PARAGAUSS version 3.0, Technische Universität: München, 2004.
26. Becke, A. D. Phys. Rev. A 1988, 35, 3098.
27. Perdew, J. P. Phys. Rev. B 1986, 33, 8822,
28. 1986, 34, 7406.
29. Häberlen, O. D.; Rösch, N. Chem. Phys. Lett. 1992, 199, 491.
30. Rösch, N.; Matveev, A.; Nasluzov, V. A.; Neyman, K. M.; Moskaleva, L.; Krüger, S. In Relativistic Electronic Structure Theory. Part II: Applications, Theoretical and Computational Chemistry Series; Schwerdtfeger, P., Ed.; Elsevier: Amsterdam, 2004; Vol. 14, p 656.
31. Vayssilov, G. N.; Rösch, N. Phys. Chem. Chem. Phys. 2005, 7, 4019.
32. Bussai, C.; Krüger, S.; Vayssilov, G. N.; Rösch, N. Phys. Chem. Chem. Phys. 2005, 7, 2656.
33. Krüger, S.; Bussai, C.; Genest, A.; Rösch, N. Phys. Chem. Chem. Phys. 2006, 8, 3391.
34. van Duijneveldt, F. B. IBM Res. Report RJ, 945, 1971.
35. Ferrari, A. M.; Neyman, K. M.; Rösch, N. J. Phys. Chem. B 1997, 101, 9292.
36. Veillard, A. Theor. Chim. Acta 1968, 12, 405.
37. Gropen, O. J. Comput. Chem. 1987, 8, 982.
38. Neyman, K. M.; Inntam, C.; Nasluzov, V. A.; Kosarev, R.; Rösch, N. Appl. Phys. A: Mater. Sci. Process. 2004, 78, 823.
39. Neyman, K. M.; Inntam, C.; Matveev, A. V.; Nasluzov, V. A.; Rösch, N. J. Am. Chem. Soc. 2005, 127, 11652.
40. Löwenstein, W. Am. Mineral. 1954, 39, 92.
41. Vayssilov, G. N.; Lercher, J. A.; Rösch, N. J. Phys. Chem. B 2000, 104, 8614.
42. Vayssilov, G. N.; Rösch, N. J. Phys. Chem. B 2001, 105, 4277.
43. Rösch, N.; Vayssilov, G. N.; Neyman, K. M. In Host-Guest-Systems Based on Nanoporous Crystals; Laeri, F., Schüth, F., Simon, U., Wark, M., Eds.; Wiley-VCH: Weinheim, 2003; p 339.
44. Olson, D. H. Zeolites 1995, 15, 439.
45. 2) is reliable.
46. Li, F.; Yu, P.; Hartl, M.; Daemen, L. L.; Eckert, J.; Gates, B. C. Z. Phys. Chem. 2006, 220, 1553.
47. Guil, J. M.; Perez Masia, A.; Ruiz Paniego, A.; Trejo Menayo, J. M. Thermochim. Acta 1998, 312, 115.