Density functional study of the interaction of palladium clusters with hydrogen and CHx species

Journal of Physical Chemistry A

Volumn 104, Issue 48, 2000, Pages 11390-11397

  Bertani, Valeria ^a   Cavallotti, Carlo ^a   Masi, Maurizio ^a   Carrà, Sergio ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; ATOMS; BINDING ENERGY; CATALYSTS; ELECTRONS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

CORE ELECTRONS; DENSITY FUNCTIONAL THEORY; HYDROGEN BOND ENERGY; ISOSCELES TRIANGLE; POLYHEDRONS;

PALLADIUM;

EID: 0034352110     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002218d     Document Type: Article

References (32)

1. Satterfield, C. N. Heterogeneous Catalysis in Industrial Practice, 2nd ed.; McGrow-Hill: New York, 1991.
2. Thomas, J. M. Angew. Chem., Int. Ed. Engl. 1988, 27, 1673.
3. Thomas, J. M. Angew. Chem., Int. Ed. Engl. 1994, 33, 913.
4. Conner, W. C., Jr.; Pajonk, G. M.; Teichner, S. J. Adv. Catal. 1986, 34, 1.
5. Haller, G. L.; Resasco, D. E. Adv. Catal. 1989, 36, 173.
6. Stakheev, A. Yu.; Kustov, L. M. Appl. Catal. A 1999, 188, 3.
7. Che, M.; Bennet, C. O. Adv. Catal. 1989, 36, 55.
8. Besenbacher, F.; Chorkendorff, I.; Clausen, B. S.; Hammer, B.; Molenbroek, A. M.; Norskov, J. K.; Stensgaard, I. Science 1998, 279, 1913.
9. Carra, S.; Ragaini, V.; Guella, F. J. Catal. 1967, 8, 261.
10. Brack, M. Sci. Am. 1997, December, 50.
11. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
12. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
13. (a) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
14. (b) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
15. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
16. Dunning, T. H., Jr.; Hai, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1976; pp 1-28.
17. (e) Stevens, W.; Basch, H.; Krauss, J. J. Chem. Phys. 1984, 81, 6026.
18. (f) Leininger, T.; Nicklass, A.; Stoll, H.; Dolg, M.; Schwerdtfeger, P. J. Chem. Phys. 1996, 105, 1052.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh; PA, 1998.
20. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
21. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1995.
22. Valerio, G.; Toulhoat, H. J. Phys. Chem. 1996, 100, 10827.
23. (a) Cui, Q.; Musaev, D. G.; Mokoruma, K. J. Chem. Phys. 1998, 108, 8418.
24. (b) Cui, Q.; Musaev; D. G., Mokoruma, K. J. Phys. Chem. A 1998, 102, 6373.
25. Bedrow, T.; Pacchioni, G:Surf. Sci. 1999, 426, 106.
26. Balasubramanian, K. J. Chem. Phys. 1989, 91, 307.
27. Stave, M. S.; DePristo, A. E. J. Chem. Phys. 1992, 97, 3386.
28. Fahmi, A.; van Santen, R. A. J. Phys. Chem. 1996, 100, 5676.
29. Nakatsuji, H.; Hada, M.; Yonezawa, T. J. Am. Chem. Soc. 1987, 109, 1902.
30. Eberhardt, W.; Louie, S. G.; Plummer, E. W. Phy. Rev. B 1983, 28, 465.
31. Conrad, H.; Ertl, G.; Latta, E. E. Surf. Sci. 1974, 41, 435.
32. Chen, B.; Gomez, M. A.; Sehl, M.; Doll, J. D.; Freeman, D. L. J. Chem. Phys. 1996, 105, 9686.