First-principles investigation of surface and subsurface H adsorption on Ir(111)

Journal of Physical Chemistry C

Volumn 113, Issue 51, 2009, Pages 21361-21367

  Zhang, Hong ^a,b   Li, Wei Xue ^a,b  

^a SICHUAN UNIVERSITY   (China)

^b DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC HYDROGEN; DENSITY-FUNCTIONAL CALCULATIONS; DESORPTION ENERGY; FIRST-PRINCIPLES INVESTIGATIONS; GENERALIZED GRADIENT APPROXIMATIONS; H ADSORPTION; HYDROGEN ADSORPTION; HYDROGEN ATOMS; IR(111); LOCALIZED FEATURES; MIXED STRUCTURE; ON-SURFACE ADSORPTION; REPULSIVE INTERACTIONS; SUBSURFACE REGIONS; SURFACE HYDROGEN;

ADSORBATES; ATOMS; BINDING ENERGY; BINDING SITES; DESORPTION; HYDROGEN; IRIDIUM; MONOLAYERS; NUCLEAR ENERGY; PALLADIUM; PLATINUM; POTENTIAL ENERGY; RHODIUM; TRANSITION METALS;

GAS ADSORPTION;

EID: 73849112366     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9074866     Document Type: Article

References (33)

1. Chorkendorff, I.; Niemantsverdriet, H. Concepts of Modern Catalysis and Kinetics; Wiley-VCH: Weinheim, Germany, 2003.
2. Faglioni, F.; Goddard, W. A., III. J. Chem. Phys. 2005, 122, 014704.
3. Chen, W.; Ermanoski, I.; Madey, T. E. J. Am. Chem. Soc. 2005, 127, 5014.
4. Zhang, H.; Soon, A.; Delley, B.; Stampfl, C. Phys. Rev. B 2008, 78, 045436.
5. Nishijima, M.; Okuyama, H.; Takagi, N.; Aruga, T.; Brenig, W. Surf. Sci. Rep. 2005, 57, 113.
6. He, Y. B.; Stierle, A.; Li, W. X.; Farkas, A.; Kasper, N.; Over, H. J. Phys. Chem. C 2008, 112, 11946.
7. Lober, R.; Hennig, D. Phys. Rev. B 1997, 55, 4761.
8. Nobuhara, K.; Nakanishi, H.; Kasai, H.; Okiji, A. J. Appl. Phys. 2000, 88, 6897.
9. Lee, G.; Plummer, E. W. Phys. Rev. B: Condens. Matter Mater. Phys. 2000, 62, 1651.
10. Lai, W. Z.; Xie, D. Q. Surf. Sci. 2004, 550, 15.
11. Greeley, J.; Mavrikakis, M. Surf. Sci. 2003, 540, 215.
12. Greeley, J.; Mavrikakis, M. J. Phys. Chem. B 2005, 109, 3460.
13. Nishijima, M.; et al. Surf. Sci. Rep. 2005, 57, 113.
14. Hagedorn, C. J.; Weiss, M. J.; Weinberg, W. H. Phys. Rev. B 1999, 60, R14016.
15. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 55.
16. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251.
17. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
18. Kresse, G.; Furthmüller, J. Phys. Rev.B 1996, 54, 11169.
19. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh; Fiolhais, D. J., C. Phys. Rev. B 1992, 46, 6671.
20. Scheffler, M.; Stampfl, C. Theory of adsorption on metal substrates. In Handbook of Surface Science, Vol. 2. Electronic Structure; Horn, K., Scheffler, M., Eds.; Elsevier: Amsterdam, 2000; pp 286-357.
21. Wanson, L. W.; Strayer, R. W. J. Chem. Phys. 1968, 48, 2421.
22. Kittel, C. Introduction to Solid State Physics; Wiley: New York, 1986.
23. Krekelberg, W. P.; Greeley, J.; Mavrikakis, M. J. Phys. Chem. B 2004, 108, 987.
24. Ferrin, P. A.; Kandoi, S.; Zhang, J.; Adzic, R.; Mavrikakis, M. J. Phys. Chem. C 2009, 113, 1411.
25. Chan, C. M.; Cunningham, S. L.; Van Hove, M. A.; Weinberg, W. H.; Withrow, S. P. Surf. Sci. 1977, 66, 394.
26. Engstrom, J. R.; Tsai, W.; Weinberg, W. H. J. Chem. Phys. 1987, 87, 3104.
27. Mavrikakis, M.; Rempel, J.; Greeley, J. J. Chem. Phys. 2002, 117, 6738.
28. Yates, J. T.; Thiel, P. A.; Weinberg, W. H. Surf. Sci. 1979, 427.
29. Lapujoulade, J.; Neil, K. S. J. Chem. Phys. 1972, 57, 3535.
30. Bridge, M. E.; Comrie, C. M.; Lambert, R. M. J. Catal. 1979, 58, 28.
31. Nobuhara, K.; Nakanishi, H.; Kasai, H. J. Appl. Phys. 2000, 88, 6897.
32. Dong, W.; Ledentu, V.; Sautet, Ph.; Eichler, A.; Hafner, J. Surf. Sci. 1998, 411, 12.
33. Nobuhara, K.; Kasai, H.; Nakanishi, H.; Agerico, D. W. J. Appl. Phys. 2004, 96, 5020.