Density functional study on the activation of methane over Pd2, PdO, and Pd2O clusters

International Journal of Quantum Chemistry

Volumn 61, Issue 4, 1997, Pages 673-682

  Broclawik, Ewa ^a   Yamauchi, Ryo ^b   Endou, Akira ^b   Kubo, Momoji ^b   Miyamoto, Akira ^b  

^a INSTITUTE OF CATALYSIS AND SURFACE CHEMISTRY   (Poland)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000812464     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)61:4<673::AID-QUA9>3.0.CO;2-T     Document Type: Article

References (33)

1. J. A. Davies, P. L. Watson, J. F. Liebman, and A. Georg, Eds., Selective Hydrocarbon Activation (VCH, New York, 1990); A. Fontijn, Ed., Gas Phase Metal Reactions (Elsevier, Amsterdam, 1992).
2. J. A. Davies, P. L. Watson, J. F. Liebman, and A. Georg, Eds., Selective Hydrocarbon Activation (VCH, New York, 1990); A. Fontijn, Ed., Gas Phase Metal Reactions (Elsevier, Amsterdam, 1992).
3. Y. Li and J. N. Armor, Appl. Catal. B: Environ. 3, 275 (1994); R. J. Ferranto, M. C. Hobson, T. Kennelly, and E. M. Waterman, Appl. Catal. A: Gen. 81, 227 (1992).
4. Y. Li and J. N. Armor, Appl. Catal. B: Environ. 3, 275 (1994); R. J. Ferranto, M. C. Hobson, T. Kennelly, and E. M. Waterman, Appl. Catal. A: Gen. 81, 227 (1992).
5. E. Garbowski, C. Feumi-Jantou, N. Mouaddib, and M. Primet, Appl. Catal. A: Gen. 109, 277 (1994); N. Mouaddib, C. Feumi-Jantou, E. Garbowski, and M. Primet, Ibid. 87, 129 (1992).
6. E. Garbowski, C. Feumi-Jantou, N. Mouaddib, and M. Primet, Appl. Catal. A: Gen. 109, 277 (1994); N. Mouaddib, C. Feumi-Jantou, E. Garbowski, and M. Primet, Ibid. 87, 129 (1992).
7. P. Briot and M. Primet, Appl. Catal. 68, 301 (1991).
8. H. Himei, E. Broclawik, M. Yamadaya, R. Vetrivel, M. Kubo, and A. Miyamoto, J. Phys. Chem. 99, 12461 (1995); R. Vetrivel, M. Kubo, H. Himei, E. Maruya, M. Katagiri, E. Broclawik, and A. Miyamoto, in Science and Technology in Catalysis 1994, Y. Izumi, H. Arai, and M. Iwamoto, Eds., Studies in Surface Science and Catalysis, Vol. 92 (Kodensha, Tokyo, 1995).
9. H. Himei, E. Broclawik, M. Yamadaya, R. Vetrivel, M. Kubo, and A. Miyamoto, J. Phys. Chem. 99, 12461 (1995); R. Vetrivel, M. Kubo, H. Himei, E. Maruya, M. Katagiri, E. Broclawik, and A. Miyamoto, in Science and Technology in Catalysis 1994, Y. Izumi, H. Arai, and M. Iwamoto, Eds., Studies in Surface Science and Catalysis, Vol. 92 (Kodensha, Tokyo, 1995).
10. D. R. Salahub and M. Zerner, Eds., The Challenge of d and f Electrons, ACS Symposium Series 394, (American Chemical Society, Washington, DC, 1989); J. Labanowski and J. Andzelm, Eds., Theory and Application of Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); D. R. Salahub and N. Russo, Eds., Metal-Ligand Interactions, from Atoms, to Clusters, to Surfaces, NATO ASI Series, Series C, Vol. 378 (Kluwer, Dordrecht, 1992).
11. D. R. Salahub and M. Zerner, Eds., The Challenge of d and f Electrons, ACS Symposium Series 394, (American Chemical Society, Washington, DC, 1989); J. Labanowski and J. Andzelm, Eds., Theory and Application of Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); D. R. Salahub and N. Russo, Eds., Metal-Ligand Interactions, from Atoms, to Clusters, to Surfaces, NATO ASI Series, Series C, Vol. 378 (Kluwer, Dordrecht, 1992).
12. D. R. Salahub and M. Zerner, Eds., The Challenge of d and f Electrons, ACS Symposium Series 394, (American Chemical Society, Washington, DC, 1989); J. Labanowski and J. Andzelm, Eds., Theory and Application of Density Functional Methods in Chemistry (Springer-Verlag, New York, 1991); D. R. Salahub and N. Russo, Eds., Metal-Ligand Interactions, from Atoms, to Clusters, to Surfaces, NATO ASI Series, Series C, Vol. 378 (Kluwer, Dordrecht, 1992).
13. E. Broclawik and D. R. Salahub, Int. J. Quantum Chem. 52, 1017 (1994); E. Broclawik and D. R. Salahub, J. Mol. Catal. 82, 117 (1993); E. Broclawik, in Modern Density Functional Theory: A Tool for Chemistry, J. M. Seminario and P. Politzer, Eds. (Elsevier, Amsterdam, 1995), p. 349.
14. E. Broclawik and D. R. Salahub, Int. J. Quantum Chem. 52, 1017 (1994); E. Broclawik and D. R. Salahub, J. Mol. Catal. 82, 117 (1993); E. Broclawik, in Modern Density Functional Theory: A Tool for Chemistry, J. M. Seminario and P. Politzer, Eds. (Elsevier, Amsterdam, 1995), p. 349.
15. E. Broclawik and D. R. Salahub, Int. J. Quantum Chem. 52, 1017 (1994); E. Broclawik and D. R. Salahub, J. Mol. Catal. 82, 117 (1993); E. Broclawik, in Modern Density Functional Theory: A Tool for Chemistry, J. M. Seminario and P. Politzer, Eds. (Elsevier, Amsterdam, 1995), p. 349.
16. E. Broclawik, H. Himei, M. Yamadaya, R. Vetrivel, M. Kubo, and A. Miyamoto, J. Chem. Phys. 103, 2102 (1995).
17. E. Broclawik, R. Yamauchi, A. Endou, M. Kubo, and A. Miyamoto, J. Chem. Phys. (in press).
18. Insight II User Guide, Ver. 2.3 (Biosym Tech., San Diego, 1993).
19. L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971).
20. A. Becke, J. Chem. Phys. 88, 2547 (1988).
21. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 786 (1988).
22. B. J. Delley, J. Chem. Phys. 92, 508 (1990).
23. R. J. Leroy, Program Manual for LEVEL, Univ. of Waterloo, Chem. Phys. Res. Report CP-330 (1992).
24. T. Nakao and D. A. Dixon, J. Phys. Chem. 97, 12665 (1993).
25. S.-C. Chung, S. Kruger, G. Pacchioni, and N. Rosch, J. Chem. Phys. 102, 3695 (1995); P. E. M. Siegbahn, Chem. Phys. Lett. 201, 15 (1993).
26. S.-C. Chung, S. Kruger, G. Pacchioni, and N. Rosch, J. Chem. Phys. 102, 3695 (1995); P. E. M. Siegbahn, Chem. Phys. Lett. 201, 15 (1993).
27. P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, J. Phys. Chem. 98, 2062 (1994); M. R. A. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Am. Chem. Soc. 114, 6095 (1992).
28. P. E. M. Siegbahn, M. R. A. Blomberg, and M. Svensson, J. Phys. Chem. 98, 2062 (1994); M. R. A. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Am. Chem. Soc. 114, 6095 (1992).
29. M. R. A. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Am. Chem. Soc. 115, 1952 (1993); L. A. Ericksson, L. G. M. Pettersson, P. E. M. Siegbahn, and U. Wahlgren, J. Chem. Phys. 102, 872 (1995).
30. M. R. A. Blomberg, P. E. M. Siegbahn, and M. Svensson, J. Am. Chem. Soc. 115, 1952 (1993); L. A. Ericksson, L. G. M. Pettersson, P. E. M. Siegbahn, and U. Wahlgren, J. Chem. Phys. 102, 872 (1995).
31. H. Burghgraef, A. P. J. Janssen, and R. A. van Santen, J. Chem. Phys. 101, 11012 (1994); H. Burghgraef, A. P. J. Janssen, and R. A. van Santen, Surf. Sci. 324, 345 (1995).
32. H. Burghgraef, A. P. J. Janssen, and R. A. van Santen, J. Chem. Phys. 101, 11012 (1994); H. Burghgraef, A. P. J. Janssen, and R. A. van Santen, Surf. Sci. 324, 345 (1995).
33. S. R. Blaszkowski, A. P. J. Jansen, M. A. C. Nascimento, and R. A. van Santen, J. Phys. Chem. 98, 12938 (1994).