Attraction-repulsion mechanism for carbon monoxide adsorption on platinum and platinum-ruthenium alloys

Journal of Physical Chemistry C

Volumn 113, Issue 43, 2009, Pages 18730-18739

  Dimakis, Nicholas ^a,b,c   Cowan, Matthew ^a,b,c   Hanson, Gehard ^a,b,c   Smotkin, Eugene S ^a,b,c  

^a UNIVERSITY OF TEXAS PAN AMERICAN   (United States)

^b The University of Texas at Austin   (United States)

^c NORTHEASTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; CARBON MONOXIDE ADSORPTION; DENSITY-OF-STATES ANALYSIS; ELECTRON DONATION; INTERNAL BONDS; METAL LATTICES; MULLIKEN POPULATIONS; ORBITALS; PAULI REPULSION; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC DFT CALCULATION; PLATINUM-RUTHENIUM; PT ATOMS; THEORETICAL MODELS;

ADSORPTION; ALLOYING; CARBON CLUSTERS; CERIUM ALLOYS; DENSITY FUNCTIONAL THEORY; OXYGEN; PLATINUM; PLATINUM ALLOYS; PLATINUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; RUTHENIUM; RUTHENIUM ALLOYS; SULFUR COMPOUNDS;

CARBON MONOXIDE;

EID: 70449602387     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9036809     Document Type: Article

References (86)

1. Watanabe, M.; Vehida, M.; Motoo, S. J. Electroanal. Chem. 1987, 229, 395.
2. Hamnet, A.; Kennedy, B. J. Electrochim. Acta 1988, 33, 1613.
3. Troughton, G. L.; Hamnett, A. Bull. Electrochem. 1991, 7, 488.
4. Gasteiger, H. A.; Markovic, N.; Ross, P. N.; Cairns, E. J. J. Phys. Chem. 1993, 97, 12020.
5. Herrero, E.; Franaszczuk, K.; Wieckowski, A. J. Electroanal. Chem. 1993, 361, 269.
6. Krausa, M.; Vielstich, W. J. Electroanal. Chem. 1994, 379, 307.
7. Gasteiger, H. A.; Markovic, N.; Ross, P. N. J. Phys. Chem. 1995, 99, 16757.
8. Hogarth, M. P.; Hards, G. A. Plat. Met Rev. 1996, 40, 150.
9. Frelink, T.; Visscher, W.; van Veen, J. A. R. Langmuir 1996, 12, 3702.
10. Ley, K. L.; Liu, R.; Pu, C.; Fan, Q.; Leyarovska, N.; Segre, C.; Smotkin, E. S. J. Electrochem. Soc. 1997, 144, 1543.
11. Chrzanowski, W.; Wieckowski, A. Langmuir 1997, 13, 5974.
12. Chrzanowski, W.; Kim, H.; Wieckowski, A. Catal. Lett. 1998, 50, 69.
13. Chrzanowski, W.; Kim, H.; Tremiliosi-Filho, G.; Wieckowski, A.; Grzybowska, B.; Kulesza, P. J. New Mater. Electrochem. Sys. 1998, 1, 31.
14. Reddington, E.; Sapienza, A.; Gurau, B.; Viswanathan, R.; Sarangapani, S.; Smotkin, E. S.; Mallouk, T. E. Science 1998, 280, 1735.
15. Anderson, A. B.; Grantscharova, E.; Seong, S. J. Electrochem. Soc. 1996, 143, 2075.
16. Ishikawa, Y.; Liao, M. S.; Cabrera, C. R. Surf. Sci. 2002, 513, 98.
17. Tong, Y. Y.; Kim, H. S.; Babu, P. K.; Waszczuk, P.; Wieckowski, A.; Oldfield, E. J. Am. Chem. Soc. 2001, 124, 468.
18. Beden, B.; Lamy, C.; Bewick, A.; Kunimatsu, K. J. Electroanal. Chem. 1981, 121, 343.
19. Liu, R.; Iddir, H.; Fan, Q.; Hou, G.; Bo, A.; Ley, K. L.; Smotkin, E. S.; Sung, Y. E.; Kim, H.; Thomas, S.; Wieckowski, A. J. Phys. Chem. B 2000, 104, 3518.
20. Dimakis, N.; Iddir, H.; Diaz-Morales, R. R.; Liu, R.; Bunker, G.; Chung, E. H.; Smotkin, E. S. J. Phys. Chem. B 2005, 109, 1839.
21. Hammer, B.; Morikawa, Y.; Norskov, J. K. Phys. Res. Rev. Lett. 1996, 76, 2141.
22. Ankudinov, A. L.; Ravel, B.; Rehr, J. J.; Conradson, S. D. Phys. Rev. B 1998, 58, 7565.
23. Illas, F.; Zurita, S.; Rubio, J.; Marquez, A. M. Phys. Rev. B 1995, 52, 12372.
24. Illas, F.; Zurita, S.; Marquez, A. M.; Rubio, J. Surf. Sci 1997, 376, 279.
25. McBreen, J.; Mukerjee, S. In Interfacial Electrochemistry: Theory, Experiment, and Applications; Wieckowski, A., Ed.; Marcel Dekker: New York, 1999; pp 895-914.
26. O'Grady, W. E.; Hagans, P. L.; Pandya, K. I.; Maricle, D. L. Langmuir 2001, 17, 3047.
27. Bagus, P. S.; Pacchioni, G. Surf. Sci. 1992, 278, 427.
28. Blyholder, G. J. Phys. Chem. 1964, 68, 2772.
29. Nilsson, A.; Weinelt, M.; Wiell, T.; Bennich, P.; Karis, O.; Wassdahl, N.; Stöhr, J.; Samant, M. Phys. Rev. Lett. 1997, 78, 2847.
30. Nilsson, A.; Pettersson, L. G. M. Surf. Sci. Rep. 2004, 55, 49.
31. Bennich, P.; Wiell, T.; Karis, O.; Weinelt, M.; Wassdahl, N.; Nilsson, A.; Nyberg, M.; Pettersson, L. G. M.; Stöhr, J.; Samant, M Phys. Rev. B. 1998, 57, 9274.
32. Föhlisch, A.; Nyberg, M.; Hasselström, J.; Karis, O.; Pettersson, L. G. M.; Nilsson, A. Phys. Rev. Lett. 2000, 85, 3309.
33. Föhlisch, A.; Nyberg, M.; Bennich, P.; Triguero, L.; Hasselström, J.; Karis, O.; Petterssonm, L. G. M.; Nilsson, A. J. Chem. Phys. 2000, 112, 1946.
34. Kresse, G.; Gil, A.; Sautet, P. Phys. Rev. B 2003, 68, 073401.
35. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15.
36. Phys. Rev. B 1996,54, 169.
37. Gajdoš, M.; Eichler, A.; Hafner, J. J. Phys.: Condens. Matter 2004, 16, 1141.
38. Li, J.; Schiøtt, B.; Hoffmann, R.; Proserpio, D. M. J. Phys. Chem. 1990, 94, 1554.
39. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
40. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
41. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
42. Xu, X.; Goddard, W. A. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673.
43. Xu, X.; Zhang, Q.; Muller, R.; Goddard, W. A. J. Chem. Phys. 2005, 12214105.
44. Becke, A. D. J. Phys. Chem. 1993, 98, 5648.
45. Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab initio Molecular Orbital Theory; Wiley: New York, 1987.
46. Jacob, J.; Goddard, W. A. J. Phys. Chem. B 2004, 108, 8311.
47. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
48. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294.
49. Inclusion of the outermost core electrons with the valence electron is necessary because theses core orbitals have similar size as the valence electrons.
50. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1998, 82, 299.
51. Gorelsky, S. I. AOMix manual, 2008.
52. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
53. Jaguar 6.5; Schrodinger, Inc.: Portland, OR.
54. Friesner, R. Chem. Phys. Lett. 1985, 116, 39.
55. Friesner, R. J. Chem. Phys. 1987, 86, 3522.
56. Friesner, R. J. Chem. Phys. 1986, 85, 1462.
57. Ringnalda, M. N.; Won, Y.; Friesner, R. J. Chem. Phys. 1990, 92, 1163.
58. Langlois, J. M.; Muller, P. R.; Coley, T. R.; Goddard, W. A; Ringnalda, M. N.; Won, Y.; Friesner, R. J. Chem. Phys. 1990, 92, 7488.
59. Ringnalda, M. N.; Belhadj, M.; Friesner, R. J. Chem. Phys. 1990, 93, 3397.
60. Kua, J.; Goddard, W. A. J. Am. Chem. Soc. 1999, 121, 10928.
61. NBO 50Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. Theoretical Chemistry Institute; University of Wisconsin: Madison, WI 2001.
62. Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
63. Bagus P. S.;, Illas F.; Sousa C.; Pacchioni G. Fundamental Material Science I. In Electronic Properties of Solids using Cluster Methods; Kaplan, T. A., Ed.; Plenum: New York, 1994.
64. Gorelsky, S. I. AOMix: Program for Molecular Orbital Analysis, http://www.sg-chem.net/, University of Ottawa, 2007.
65. Gorelsky, S. I.; Lever, A. B. P. J. Organomet. Chem. 2001, 635, 187.
66. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; Ph. D'Arco, M. Llunell, CRYSTAL06, http://www.crystal.unito.it/.
67. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, L. F.; Civalleri, B.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 888.
68. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
69. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
70. Doll, K. Surf. Sci. 2004, 573, 464.
71. Dirk, A. Diplomarbeit, 1989, http://www.theochem.uni-stuttgart.de.
72. Fréhard, F.; Sautet, J. Surf. Sci. 1995, 336, 149.
73. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
74. Gilat, G.; Raubenheimer, L. J. Phys. Rev. 1966, 144, 390.
75. Gilat, G. J. Comp. Phys. 1972, 10, 432.
76. Blackman, G. S.; Xu, M. L.; Ogletree, D. F.; Van Hove, M. A.; Somorjai, G. A. Surf. Sci. 1988, 61, 2353.
77. Mukerjee, S.; McBreen, J. J. Electochem Soc. 1999, 146, 600.
78. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
79. Yeo, Y. Y.; Vattuone, L.; King, D. A. J. Chem. Phys. 1997, 106, 392.
80. This is the formalism used at the original π-σ model by Nilsson and co-workers.
81. Hu, P.; King, D. A.; Lee, M. H.; Payne, M. C. Chem. Phys. Lett. 1995, 246, 73.
82. Rangelov, G.; Memmel, N.; Bertel, E.; Dose, V. Surf. Sci. 1991, 965, 251.
83. Aizawa, H.; Tsuneyuki, S. Surf. Sci. 1998, 399, L364.
84. Gil, A.; Clotet, A.; Ricart, J. M.; Kresse, G.; Hernandez, G. M.; Rösch, N.; Sautet, P. Surf. Sci. 2003, 530, 71.
85. Ankudinov, A. L.; Ravel, B.; Rehr, J. J.; Conradson, S. D. Phys. Rev. B 1998, 58, 7565.
86. Koper, M. T.; van Santan, R. A.; Wasileski, S. A.; Weaver, M. J. J. Chem. Phys. 2000, 113, 4392.