Density functional theory study of the adsorption of oxygen atoms on gold (111), (100) and (211) surfaces

Surface Science

Volumn 605, Issue 13-14, 2011, Pages 1313-1319

  Daigle, April D ^a   Belbruno, Joseph J ^a  

^a Lamont Doherty Earth Observatory   (United States)

Author keywords

Adsorption; Density functional theory; Gold; Oxygen atom

Indexed keywords

DENSITY FUNCTIONALS; ENERGY CURVE; GOLD ATOMS; GOLD NANOPARTICLES; GOLD SURFACES; OXYGEN ATOM; RELATIVE BINDING ENERGIES; RELATIVE IMPORTANCE; SURFACE POSITIONS;

ADATOMS; ATOMS; BINDING ENERGY; GAS ADSORPTION; GOLD; OXYGEN; POTENTIAL ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 79957838535     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.04.025     Document Type: Article

References (27)

1. M. Haruta Catal. Today 36 1997 153
2. M. Haruta, T. Kobayashi, and H. Sano Chem. Lett 40 1987 405
3. M. Turner, V.B. Golovko, O.P.H. Vaughan, P. Abdulkin, A. Berenguer-Murcia, M.S. Tikhov, B.F.G. Johnson, and R.M. Lambert Nature 454 2008 981
4. Kapoor, M. P.; Sinha, A. K.; Seelan, S.; Inagaki, S.; Tsubota, S.; Yoshida, H.; Haruta, M., Chem. Commun., (2002) 2902.
5. P. Landon, P.J. Collier, A.F. Carley, D. Chadwick, A.J. Papworth, A. Burrows, C.J. Kiely, and G.J. Hutchings Phys. Chem. Chem. Phys. 5 2003 1917
6. Landon, P.; Collier, P. J.; Papworth, A. J.; Kiely, C. J.; Hutchings, G. J., Chem. Commun., (2002) 2058.
7. K. Torigoe, and K. Esumi J. Phys. Chem. B 103 1999 28622866
8. N. Zheng, and G.D. Stucky J. Am. Chem. Soc. 128 2006 14278
9. C. Mohr, H. Hofmeister, and P. Claus J. Catal 213 2003 86
10. P. Claus, A. Brückner, C. Mohr, and H. Hofmeister J. Am. Chem. Soc. 122 2000 11430
11. M.S. El-Deab, and T. Ohsaka Electrochem Commun. 4 2002 288
12. A. Ueda, T. Oshima, and M. Haruta Appl. Catal. B Environ 12 1997 81
13. M. Mavrikakis, P. Stoltze, and J.K. Nørskov Catal. Lett. 64 2000 101
14. Z.P. Liu, P. Hu, and A. Alavi J. Am. Chem. Soc. 124 2002 14770
15. Y. Xu, and M.J. Mavrikakis J. Phys. Chem. B 107 2003 9298
16. D. Torres, K.M. Neyman, and F. Illas Chem. Phys. Lett 429 2006 86
17. H. Shi, and C. Stampfl Phys. Rev. B 76 2007 075327
18. T.A. Baker, C.M. Friend, and E. Kaxiras J. Phys. Chem. C 113 2009 3232
19. T.A. Baker, C.M. Friend, and E. Kaxiras J. Chem. Phys. 130 2009 0847011
20. H. Shi, and C. Stampfl Phys. Rev. B 77 2008 0941271
21. SeqQuest: Schultz, P.A. (unpublished), for a description of the method see: Feibelman, P.J., Force and total-energy calculations for a spatially compact adsorbate on an extended, metallic crystal surface, Phys. Rev. B, 35 (1987) 2626.
22. B. Hammer, L.B. Hansen, and J.K. Norskov Phys. Rev. B 59 1999 7413
23. M. Fuchs, and M. Scheffler Comput. Phys. Commun 119 1999 67
24. D.R. Hamann Phys. Rev. B 40 1989 2980
25. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
26. C. Kittel Introduction to Solid State Physics 1996 Wiley New York
27. S.D. Miller, and J.R. Kitchin Surf. Sci 603 2009 794