Density Functional Theory study of electric field effects on CO and OH adsorption and co-adsorption on gold surfaces

Electrochimica Acta

Volumn 101, Issue , 2013, Pages 244-253

  Koverga, Andrey A ^a   Frank, Stefan ^a   Koper, Marc T M ^a,b  

^a LEIDEN UNIVERSITY   (Netherlands)

^b HOKKAIDO UNIVERSITY   (Japan)

Author keywords

Carbon monoxide adsorption; Density Functional Theory; Electric field effects; Gold surface; Hydroxide adsorption

Indexed keywords

ADSORPTION CHARACTERISTIC; BINDING GEOMETRIES; CARBON MONOXIDE ADSORPTION; CO-ADSORPTION; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONAL THEORY STUDIES; GOLD SURFACES; MINIMAL ENERGY;

ADSORPTION; BINDING ENERGY; CARBON MONOXIDE; DENSITY FUNCTIONAL THEORY; GOLD;

ELECTRIC FIELD EFFECTS;

EID: 84878585055     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2012.12.061     Document Type: Article

References (66)

1. M. Haruta, T. Kobayashi, H. Sano, and N. Yamada Chemistry Letters 2 1987 405
2. M. Haruta Catalysis Today 36 1997 153
3. M. Haruta, and M. Date Applied Catalysis A 222 2001 427
4. J.E. Bailie, and G.J. Hutchings Chemical Communications 1999 2151
5. G.C. Bond, and D.T. Thompson Catalysis Reviews: Science and Engineering 41 1999 319
6. M.S. Chen, and D.W. Goodman Science 306 2004 252
7. S. Biella, L. Prati, and M. Rossi Journal of Catalysis 206 2002 242
8. P. Landon, P.J. Collier, A.J. Papworth, C.J. Kiely, and G.J. Hutchings Chemical Communications 2002 2058
9. M. Mavrikakis, P. Stoltze, and J.K. Nørskov Catalysis Letters 64 2000 101
10. S. Kandoi, A.A. Gokhale, L.C. Grabow, J.A. Dumesic, and M. Mawrikakis Catalysis Letters 93 2004 93
11. A.S.K. Hasmi, and G.J. Hutchings Angewandte Chemie International Edition 46 2006 7896
12. A. Corma, and H. Garcia Chemical Society Reviews 37 2008 2096
13. B.K. Min, and C.M. Friend Chemical Reviews 107 2007 2709
14. H. Kita, H. Nakajima, and H. Kimitaka Journal of Electroanalytical Chemistry 190 1985 141
15. P. Rodriguez, N. Garcia-Araez, and M.T.M. Koper Physical Chemistry Chemical Physics 12 2010 9373
16. P. Rodriguez, A.A. Koverga, and M.T.M. Koper Angewandte Chemie International Edition 122 2010 1263
17. P. Rodriguez, Y. Kwon, and M.T.M. Koper Nature Chemistry 4 2012 177
18. P. Rodriguez, J. Feliu, and M.T.M. Koper Electrochemistry Communications 11 2009 1105
19. P. Rodriguez, N. Garcia-Araez, A.A. Koverga, S. Frank, and M.T.M. Koper Langmuir 26 2010 12425
20. C.-H. Chue, L.-Y.O. Yang, S.-L. Yau, and K. Itaya Langmuir 21 2005 1942
21. S.C. Chang, A. Hamelin, and M.J. Weaver Journal of Physical Chemistry 95 1991 5560
22. G.L. Beltramo, T.E. Shubina, and M.T.M. Koper ChemPhysChem 6 2005 2597
23. D. Outka, and R.J. Madix Surface Science 179 1987 351
24. C. Ruggiero, and P. Hollins Surface Science 377-379 1997 583
25. J.M. Gottfried, K.J. Schmidt, S.L. Schroeder, and K. Christmann Surface Science 536 2003 206
26. C.J. Weststrate, E. Lundgren, J.N. Andresen, E.D.L. Rienks, A.C. Gluhoi, J.W. Bakker, I.M.N. Groot, and B.E. Nieuwenhuys Surface Science 603 2009 2152
27. Y. Jugnet, F.J.C.S. Aires, C. Deranlot, L. Piccolo, and J.C. Bertolini Surface Science 521 2002 L639
28. P. Steadman, K. Peters, H. Isern, J. Alvarez, and S. Ferrer Physical Review B 62 2000 R2295
29. L. Piccolo, D. Loffreda, F.J.C.S. Aires, C. Deranlot, Y. Jugnet, P. Sautet, and J.C. Bertolini Surface Science 566-568 2004 995
30. Z. Paszti, O. Hakkel, T. Keszthelyi, A. Berko, N. Balazs, I. Bako, and L. Guczi Langmuir 26 2010 16312
31. D.C. Meier, V. Bukhtiyarov, and D.W. Goodman Journal of Physical Chemistry B 107 2003 12668
32. P. Pyykkö Chemical Society Reviews 37 2008 1967
33. J.L.C. Fajín, M.N.D.S. Cordeiro, and J.R.B. Gomes Journal of Physical Chemistry C 112 2008 17291
34. A. Hussain, D.C. Ferré, J. Gracia, B.E. Nieuwenhuys, and J.W. Niemantsverdriet Surface Science 603 2009 2734
35. G. Kresse, and J. Hafner Physical Review Letters B 47 1993 558
36. G. Kresse, and J. Furthmüller Journal of Physical Chemistry B 54 1996 11169
37. H. Monkhorst, and J. Pack Physical Review B 13 1976 5188
38. M. Methfessel, and A.T. Paxton Physical Review B 40 1989 3616
39. P.E. Blöchl Physical Review B 50 24 1994 17953
40. J.P. Perdew, K. Burke, and M. Ernzerhof Physical Review Letters 77 1996 3865
41. R.F.W. Bader Atoms in Molecules-A Quantum Theory 1990 Oxford University Press New York
42. G. Henkelman, A. Arnaldsson, and H. Jónsson Computational Materials Science 36 2006 254
43. S.J. Mitchell, and M.T.M. Koper Surface Science 563 2004 169
44. G. Henkelman, B.P. Uberuaga, and H. Jónsson Journal of Chemical Physics 113 2000 9901
45. D. Loffreda, and P. Sautet Journal of Physical Chemistry B 109 2005 9596
46. T.E. Shubina, C. Hartnig, and M.T.M. Koper Physical Chemistry Chemical Physics 6 2004 4215
47. P.J. Feibelman, B. Hammer, J.K. Nørskov, F. Wagner, M. Scheffler, M. Stumpf, R. Watwe, and J. Dumesic Journal of Physical Chemistry B 105 2001 4018
48. G. McElhiney, and J. Pritchard Surface Science 60 1976 397
49. C. Ruggiero, and P. Hollins Journal of the Chemical Society, Faraday Transactions 92 1996 4829
50. P. Bagus, C.J. Nelin, C. Muller, M.R. Philpott, and H. Seki Physical Review Letters 58 1987 559
51. M.T.M. Koper, R.A. van Santen, S.A. Wasileski, and M.J. Weaver Journal of Chemical Physics 113 2000 4392
52. P.S. Bagus, V. Staemmler, and C. Wöll Physical Review Letters 89 2002 096104
53. A.M. Pessoa, J.L.C. Fajín, J.R.B. Gomes, and M.N.D.S. Cordeiro Journal of Molecular Structure: Theochem 946 2010 43
54. R. Liu, W. Shen, J. Zhang, and M. Li Applied Surface Science 254 2008 5706
55. G.D. Alton Surface Science 175 1986 226
56. P.S. Bagus, D. Käfer, G. Witte, and C. Wöll Physical Review Letters 100 2008 126101
57. J.J. Mortensen, B. Hammer, and J.K. Nørskov Surface Science 414 1998 315
58. S.A. Wasileski, M.T.M. Koper, and M.J. Weaver Journal of Chemical Physics 115 2001 8193
59. M.T.M. Koper C.G. Vayenas, Modern Aspects of Electrochemistry vol. 36 2003 Kluwer Academic/Plenum Press 51
60. A. Panchenko, M.T.M. Koper, T.E. Shubina, S.J. Mitchell, and E. Roduner Journal of The Electrochemical Society 151 2004 A2016
61. M. Gajdoš, A. Eichler, and J. Hafner Journal of Physics: Condensed Matter 16 2004 1141
62. M.T.M. Koper, and R.A. van Santen Journal of Electroanalytical Chemistry 472 1999 126
63. T. Zhang, Z.-P. Liu, S.M. Driver, S.J. Pratt, S.J. Jenkins, and D.A. King Physical Review Letters 95 2005 266102
64. L.Y. Gan, and Y.J. Zhao Journal of Chemical Physics 133 2010 094703
65. A. Michaelides, V.A. Ranea, P.L. de Andres, and D.A. King Physical Review Letters 90 2003 216102
66. A.A. Phatak, W.N. Delgass, F.H. Ribeiro, and W.F. Schneider Journal of Physical Chemistry C 113 2009 7269