A DFT study of the NO adsorption on Pdn (n = 1-4) clusters

Journal of Molecular Catalysis A: Chemical

Volumn 341, Issue 1-2, 2011, Pages 28-34

  Lacaze Dufaure, C ^a   Roques, J ^b   Mijoule, C ^a   Sicilia, E ^c   Russo, N ^c   Alexiev, V ^d   Mineva, T ^d,e  

^a INSTITUT CARNOT CIRIMAT   (France)

^b UNIVERSITÉ PARIS SACLAY   (France)

^c UNIVERSITY OF CALABRIA   (Italy)

^d INSTITUTE OF CATALYSIS   (Bulgaria)

^e UNIVERSITÉ DE MONTPELLIER   (France)

Author keywords

Adsorption; Density functional theory; Dissociation; NO; Palladium

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; MOLECULES; NOBELIUM; PALLADIUM; REACTION INTERMEDIATES;

ADSORPTION PROCESS; DENSITY-FUNCTIONAL STUDY; DISSOCIATION PROCESS; ELECTROSTATIC REPULSION; GEOMETRICAL RELAXATION; INTERMEDIATE SPECIE; PALLADIUM CLUSTERS; REACTION PATHWAYS;

PALLADIUM COMPOUNDS;

EID: 79956187581     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2011.03.020     Document Type: Article

References (48)

1. J.L. Whitten, and H. Yang Surf. Sci. Rep. 24 1996 55
2. A. Rochefort, and R. Fournier J. Phys. Chem. 100 1996 13506
3. M.P. Jigato, K. Somasundram, V. Termath, N.C. Handy, and D.A. King Surf. Sci. 380 1997 83
4. T. Matsubara, T. Nagai, M. Nagaoka, and T. Yamabe J. Phys. Chem. B 105 2001 3235
5. F. Illas, N. Lopez, J.M. Ricart, A. Clotet, J.C. Conesa, and M. Fernandez-Garcia J. Phys. Chem. B 102 1998 8017
6. M.T.M. Koper, R.A. Van Santen, S.A. Wasileski, and M.J. Weaver J. Chem. Phys. 113 2000 4392
7. C. Mijoule, M. Filali Baba, and V. Russier J. Mol. Catal. 83 1993 367
8. A. Endou, N. Ohashi, K. Yosizawa, S. Takami, M. Kubo, and A. Miyamoto J. Phys. Chem. B 104 2000 5110
9. R. Grybos, L. Benco, T. Bucko, and J. Hafner J. Comput. Chem. 30 2009 1910
10. V.E. Matulis, and O.A. Ivaskevich Comput. Mater. Sci. 35 2006 268
11. J. Zhou, F. Xiao, W.N. Wang, and K.N. Fan J. Mol. Struct. Theochem. 818 2007 51
12. G.L. Gutsev, M.D. Mochena, E. Johnson, and C.W. Bauschlicher J. Chem. Phys. 125 2006 194312
13. F. Ample, D. Curulla, F. Fuster, A. Clotet, and J.M. Ricart Surf. Sci. 497 2002 139
14. V. Bertin, E. Agacino, R. Lopez-Rendon, and E. Poulain J. Mol. Struct.: Theochem. 796 2006 243
15. N.E. Schultz, B.F. Gherman, C.J. Cramer, and D.G. Truhlar J. Phys. Chem. 110 2006 24030
16. D. Loffreda, D. Simon, and P. Sautet Chem. Phys. Lett. 291 1998 15
17. D. Loffreda, D. Simon, and P. Sautet J. Chem. Phys. 108 1998 6447
18. F. Delbecq, and P. Sautet Surf. Sci. 442 1999 338
19. M. Gadjos, J. Hafner, and A. Eichler J. Phys. 18 2006 13
20. M. Gadjos, J. Hafner, and A. Eichler J. Phys. 18 2006 41
21. B. Hammer J. Catal. 199 2001 171
22. B. Hammer Phys. Rev. Lett. 89 2002 16102
23. K.H. Hansen, Z. Sljivancanin, B. Hammer, E. Laegsgaard, F. Besenbacher, and I. Stensgaard Surf. Sci. 496 2002 1
24. R.T. Vang, J.G. Wang, J. Knudsen, J. Schnadt, E. Laegsgaard, I. Stensgaard, and F. Besenbacher J. Phys. Chem. B 109 2005 14262
25. J. Jelic, and R.J. Meyer Phys. Rev. B 79 2009 125410 125411
26. F. Vines, A. Desikusumastuti, T. Staudt, A. Gorling, J. Libuda, and K.M. Neyman J. Phys. Chem. C 112 2008 16539
27. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.05,Gaussian, Inc., Pittsburgh, PA, 2003.
28. A.D. Becke J. Chem. Phys. 98 1993 5648
29. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
30. G. Valerio, and H. Toulhouat J. Phys. Chem. 100 1996 10827
31. G. Valerio, and H. Toulhouat J. Phys. Chem. 101 1997 1969
32. A.G. Zacarias, M. Castro, J.M. Tour, and J.M. Seminario J. Phys. Chem. A 103 1999 7692
33. I. Efremenko, E.D. German, and M. Sheintuch J. Phys. Chem. A 104 2000 8089
34. E.D. German, I. Efremenko, and M. Sheintuch J. Phys. Chem. A 105 2001 11312
35. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
36. W.R. Wadt, and P.J. Hay J. Chem. Phys. 82 1985 284
37. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
38. C.E. Moore Table of Atomic Energy Levels 1971 U.S. National Bureau of Standards Washington, DC
39. M. Harada, and H. Dexpert J. Phys. Chem. 100 1996 565
40. C. Xiao, S. Kruger, T. Belling, M. Mayer, and N. Rosch Int. J. Quant. Chem. 74 1999 405
41. K.M. Neyman, N. Rosch, and G. Pacchioni Appl. Catal. A 191 2000 3
42. J. Moc, D.G. Musaev, and K. Morokuma J. Phys. Chem. 104 2000 11606
43. M. Moseler, H. Hakkinen, R.N. Barnett, and U. Landman Phys. Rev. Lett. 86 2001 2545
44. R.D. Ramsier, H.N.Q. Gao, K.W. Lee, O.W. Nooji, L. Lefferts, and J.T. Yates Surf. Sci. 320 1994 209
45. A. Citra, and L. Andrews J. Phys. Chem. A 104 2000 8160
46. L. Krim, E.M. Alikhani, and L. Manceron J. Phys. Chem. A 105 2001 7812
47. G. Herzberg Infrared and Raman Spectra of Polyatomic Molecules 1945 Van Nostrand New York
48. L. Piccolo, and C.R. Henry J. Mol. Catal. A 167 2001 181