The role of preadsorbed sulphur and oxygen in O2 dissociation on Pd(1 0 0)

Surface Science

Volumn 602, Issue 24, 2008, Pages 3660-3666

  Lahti, M ^a   Puisto, A ^a   Alatalo, M ^a   Rahman, T S ^b  

^a LAPPEENRANTA UNIVERSITY OF TECHNOLOGY   (Finland)

^b UNIVERSITY OF CENTRAL FLORIDA   (United States)

Author keywords

Adsorption; Density functional calculations; Molecule solid reactions; Oxidation; Palladium; Sulphur

Indexed keywords

ADSORPTION; CHEMICAL OXYGEN DEMAND; DISSOCIATION; ELECTRONIC STATES; ELECTRONIC STRUCTURE; MOLECULES; OXIDATION; OXYGEN; PALLADIUM; STRUCTURAL METALS; SULFUR;

A DENSITIES; DENSITY FUNCTIONAL CALCULATIONS; METAL ATOMS; OXIDATION REACTIONS; PAULI REPULSIONS; REACTIVE SITES; SULPHUR;

NONMETALS;

EID: 57049187080     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.09.034     Document Type: Article

References (35)

1. Feibelman P., and Hamann D.R. Phys. Rev. Lett. 52 (1984) 61
2. Wei C.M., Groß A., and Scheffler M. Phys. Rev. B 57 (1998) 15572
3. Makkonen I., Salo P., Alatalo M., and Rahman T.S. Phys. Rev. B 67 (2003) 165415
4. Gravil P.A., and Toulhoat H. Surf. Sci. 430 (1999) 176
5. Wilke S., and Scheffler M. Phys. Rev. Lett. 76 (1996) 3380
6. Honkala K., and Laasonen K. J. Chem. Phys. 115 (2001) 2297
7. Arabczyk W., Narkiewicz U., Kalucki K., and Freidenberg E. Appl. Surf. Sci 72 (1993) 45
8. Jaatinen S., Blomqvist J., Salo P., Puisto A., Alatalo M., Hirsimäki M., Ahonen M., and Valden M. Phys. Rev. B 75 (2007) 075402
9. Błoński P., Kiejna A., and Hafner J. Phys. Rev. B 77 (2008) 155424
10. Deng X.Y., Min B.K., Guloy A., and Friend C.M. J. Am. Chem. Soc. 127 (2005) 9267
11. Pillay D., and Johannes M.D. J. Phys. Chem. C 112 (2008) 1544
12. Zhang C., Hu P., and Lee M.H. Surf. Sci. 432 (1999) 305
13. Yang Z., Wu R., and Rodriguez J.A. Phys. Rev. B 65 (2002) 155409
14. Kresse G., and Hafner J. J. Phys. Condens. Mat. 6 (1994) 8245
15. Kresse G., and Furthmüller J. Comput. Mat. Sci 6 (1996) 15
16. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
17. Kresse G., and Joubert J. Phys. Rev. B 59 (1999) 1758
18. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
19. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
20. Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P., and Sánchez-Portal D. J. Phys. Condens. Mat. 14 (2002) 2745
21. Sánchez-Portal D., Ordejón P., Artacho E., and Soler J.M. Int. J. Quantum Chem. 65 (1997) 453
22. Artacho E., Sánchez-Portal D., Ordejón P., García A., and Soler J.M. Phys. Status Solidi (b) 215 (1999) 809
23. Junquera J., Paz O., Sánchez-Portal D., and Artacho E. Phys. Rev. B 64 (2001) 235111
24. Anglada E., Soler J.M., Junquera J., and Artacho E. Phys. Rev. B 66 (2002) 205101
25. Alatalo M., Puisto A., Pitkänen H., Foster A.S., and Laasonen K. Surf. Sci. 600 (2006) 1574
26. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
27. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
28. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
29. Groß A., Eichler A., Hafner J., Mehl M.J., and Papaconstantopoulos D.A. Surf. Sci. Lett. 539 (2003) L542
30. Kolthoff D., Jürgens D., Schwennicke C., and Pfnür H. Surf. Sci. 365 (1996) 374
31. Hammer B., and Nørskov J.K. Surf. Sci. 343 (1995) 211
32. R.F.W. Bader, Oxford University Press, 1990.
33. Henkelman G., Arnaldsson A., and Jónsson H. Comput. Mater. Sci. 36 (2006) 254
34. Sanville E., Kenny S.D., Smith R., and Henkelman G. J. Comp. Chem 28 (2007) 899
35. Chang S.-L., and Thiel P.A. Phys. Rev. Lett. 59 (1987) 296