Restructuring of the Pt 3 Sn (111) surfaces induced by atomic and molecular oxygen from first principles

Journal of Chemical Physics

Volumn 130, Issue 12, 2009, Pages

  Dupont, Céline ^a,b,c   Jugnet, Yvette ^a,c   Delbecq, Françoise ^a,b   Loffreda, David ^a,b  

^a UNIVERSITÉ DE LYON   (France)

^b Laboratoire de Chimie Organique   (France)

^c INST DE RECHERCHES SUR LA CATALYSE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ADSORPTIONS; ATOMIC OXYGENS; BULK ALLOYS; CHEMICAL SITES; CHEMICAL STATE; DENSITY-FUNCTIONAL THEORY CALCULATIONS; FIRST PRINCIPLES; INFLUENCE OF OXYGENS; MOLECULAR ADSORPTIONS; OXYGEN CHEMISORPTIONS; REGULAR STRUCTURES; SURFACE RESTRUCTURING; TIN CONTENTS; VIBRATIONAL ANALYSIS;

ATOMS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; GAS ADSORPTION; NONMETALS; PLATINUM; TIN; TITANIUM COMPOUNDS;

MOLECULAR OXYGEN;

EID: 63649123721     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3096986     Document Type: Article

References (39)

1. Y. Xu, A. V. Ruban, and M. Mavrikakis, J. Am. Chem. Soc. 0002-7863 10.1021/ja031701+ 126, 4717 (2004).
2. S. Mukerjee, S. Srinivasan, M. Soriaga, and J. McBreen, J. Electrochem. Soc. 0013-4651 10.1149/1.2048590 142, 1409 (1995).
3. U. A. Paulus, A. Wokaun, G. G. Scherer, T. J. Schmidt, V. Stamenkovic, V. Radmilovic, N. M. Markovic, and P. N. Ross, J. Phys. Chem. B 1089-5647 10.1016/S0013-4686(02)00203-7 106, 4181 (2002).
4. V. Stamenkovic, T. J. Schmidt, P. N. Ross, and N. M. Markovic, J. Phys. Chem. B 1089-5647 10.1021/jp021182h 106, 11970 (2002).
5. T. Toda, H. Igarashi, and M. Watanabe, J. Electroanal. Chem. 0022-0728 10.1016/S0022-0728(98)00361-1 460, 258 (1999).
6. T. Toda, H. Igarashi, H. Uchida, and M. Watanabe, J. Electrochem. Soc. 0013-4651 10.1149/1.1392544 146, 3750 (1999).
7. M. S. Liao, C. R. Cabrera, and Y. Ishikawa, Surf. Sci. 0039-6028 10.1016/S0039-6028(99)01075-4 445, 267 (2000).
8. E. Christoffersen, P. Liu, A. Ruban, H. L. Skiver, and J. K. Norskov, J. Catal. 0021-9517 10.1006/jcat.2000.3136 199, 123 (2001).
9. M. T. M. Koper, T. E. Shubina, and R. A. van Santen, J. Phys. Chem. B 1089-5647 10.1021/jp0134188 106, 686 (2002).
10. T. E. Shubina and M. T. M. Koper, Electrochim. Acta 0013-4686 10.1016/S0013-4686(02)00332-8 47, 3621 (2002).
11. P. Liu, A. Logadottir, and J. K. Norskov, Electrochim. Acta 0013-4686 10.1016/S0013-4686(03)00538-3 48, 3731 (2003).
12. C. Dupont, Y. Jugnet, and D. Loffreda, J. Am. Chem. Soc. 0002-7863 10.1021/ja061303h 128, 9129 (2006).
13. Z. Ji and J. Q. Li, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.04. 049 424, 111 (2006).
14. M. M. Schubert, M. J. Kahlich, G. Feldmeyer, M. Huttner, S. Hackenberg, H. A. Gasteiger, and R. J. Behm, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b008062o 3, 1123 (2001).
15. V. Stamenkovic, M. Arenz, B. B. Blizanac, K. J. J. Mayrhofer, P. N. Ross, and N. M. Markovic, Surf. Sci. 0039-6028 10.1016/j.susc.2004.12.018 576, 145 (2005).
16. C. Dupont, D. Loffreda, F. Delbecq, and Y. Jugnet, J. Phys. Chem. C 112, 10862 (2008). 1932-7447
17. M. T. Paffett, S. C. Gebhard, R. G. Windham, and B. E. Koel, J. Phys. Chem. 0022-3654 10.1021/j100380a053 94, 6831 (1990).
18. C. Dupont, D. Loffreda, F. Delbecq, and Y. Jugnet, J. Phys. Chem. C 1932-7447 10.1021/jp070333j 111, 8524 (2007).
19. D. I. Jerdev and B. E. Koel, Surf. Sci. 0039-6028 10.1016/S0039-6028(01) 01407-8 492, 106 (2001).
20. N. A. Saliba, Y. -L. Tsai, and B. E. Koel, J. Phys. Chem. B 1089-5647 10.1021/jp983523q 103, 1532 (1999).
21. M. Hoheisel, S. Speller, W. Heiland, A. Atrei, U. Bardi, and G. Rovida, Phys. Rev. B 0163-1829 10.1103/PhysRevB.66.165416 66, 165416 (2002).
22. A. Atrei, U. Bardi, G. Rovida, M. Torrini, M. Hoheisel, and S. Speller, Surf. Sci. 0039-6028 10.1016/S0039-6028(02)02650-X 526, 193 (2003).
23. M. Batzill, D. E. Beck, and B. E. Koel, Appl. Phys. Lett. 0003-6951 10.1063/1.1369613 78, 2766 (2001).
24. R. M. Watwe, R. D. Cortright, M. Mavrikakis, J. K. Norskov, and J. A. Dumesic, J. Chem. Phys. 0021-9606 10.1063/1.1346685 114, 4663 (2001).
25. A. Sümer and A. E. Aksoylu, Surf. Sci. 0039-6028 10.1016/j.susc.2008.02.035 602, 1636 (2008).
26. W. C. A. N. Ceelen, A. W. D. van der Gon, M. A. Reijme, H. H. Brongersma, I. Spolveri, A. Atrei, and U. Bardi, Surf. Sci. 0039-6028 10.1016/S0039- 6028(98)00123-X 406, 264 (1998).
27. J. Kuntze, S. Speller, W. Heiland, A. Atrei, I. Spolveri, and U. Bardi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.58.R16005 58, R16005 (1998).
28. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993).
29. G. Kresse and J. Furthmüller, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
31. G. Kresse and D. Joubert, Phys. Rev. B 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
32. A. Atrei, U. Bardi, G. Rovida, M. Torrini, E. Zanazzi, and P. N. Ross, Phys. Rev. B 0163-1829 10.1103/PhysRevB.46.1649 46, 1649 (1992).
33. A. Eichler, F. Mittendorfer, and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62.4744 62, 4744 (2000).
34. J. L. Gland, B. A. Sexton, and G. B. Fisher, Surf. Sci. 0039-6028 10.1016/0039-6028(80)90197-1 95, 587 (1980).
35. N. R. Avery, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(83)80692-7 96, 371 (1983).
36. H. Steininger, S. Lehwald, and H. Ibach, Surf. Sci. 0039-6028 10.1016/0039-6028(82)90517-9 17, 342 (1982).
37. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560100211 10, 325 (1976).
38. 3 Sn (111). For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
39. D. Loffreda, D. Simon, and P. Sautet, Surf. Sci. 0039-6028 10.1016/S0039-6028(99)00186-7 425, 68 (1999).