Methane oxidation mechanism on Pt(111): A cluster model DFT study

Journal of Physical Chemistry B

Volumn 110, Issue 48, 2006, Pages 24593-24605

  Psofogiannakis, George ^a,b   St Amant, Alain ^a   Ternan, Marten ^a,b,c  

^a UNIVERSITY OF OTTAWA   (Canada)

^b UNIVERSITY OF OTTAWA   (Canada)

^c EnPross Inc   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DEHYDROGENATION; ELECTRON TRANSITIONS; ENERGY GAP; OXIDATION; PLATINUM; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

ELECTRONIC ENERGY BARRIERS; ELECTROOXIDATION; TRANSITION-STATE THEORY;

METHANE;

EID: 84906378761     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061559     Document Type: Article

References (51)

1. Grubb, W. T.; Michalske, C. J. Nature (London) 1964, 201, 287.
2. Cairns, E. J. J. Electrochem. Soc. 1966, 113, 1200.
3. Binder, H.; Kohling, A.; Krupp, H.; Richter, K.; Sandstede, G. J. Electrochem. Soc. 1965, 112, 355.
4. Sustersic, M. G.; Cordova O. R.; Triaca, W. E.; Arvia, A. J. J. Electrochem. Soc. 1980, 127, 1242.
5. Marvet, R. V.; Petrii, O. A. Elektrokhimiya 1967, 3, 153.
6. Hsieh, S. Y.; Chen, K. M. J. Electrochem. Soc. 1977, 124, 1171.
7. Niedrach, L. W. J. Electrochem. Soc. 1966, 113, 645.
8. Niedrach, L. W.; Tochner, M. J. Electrochem. Soc. 1967, 114, 17.
9. Jacquinot, P.; Muller, B.; Wehrli, B.; Hauser, P. C. Anal. Chim. Acta 2001, 432, 1.
10. Berthelot, S.; Gehain, E.; Hahn, F.; Leger, J. M.; Srinivasan, S.; Lamy, C. Extended Abstracts, Electrochemical Society Meeting, Boston, 1998; Vol. 98-2, Abstract 1090.
11. Bockris, J.O'M; Srinivasan, S. Fuel Cells: Their Electrochemistry; McGraw-Hill: New York, 1969; p 158.
12. Cairns, E. J. In Advances in Electrochemistry and Electrochemical Engineering; Delahay, P., Tobias, C. W., Eds.; John Wiley: New York, 1971; Vol. 8, p 337.
13. Taylor, A. H.; Brummer, S. B. J. Phys. Chem. 1968, 72, 2856.
14. Hahn, F.; Melendres, C. A. Electrochim. Acta 2001, 46, 3525.
15. Markovic, N. M.; Ross, P. N. CatTech 2000, 4, 110.
16. Leger, J.-M. J. Appl. Electrochem. 2001, 31, 767.
17. Bagotzky, V. S.; Vassiliev, Y. B.; Khazova, O. A. J. Electroanal. Chem. 1977, 81, 229.
18. Larsen, J. H.; Chorkendorff, I. Surf. Sci. Rep. 1999, 35, 163.
19. Wei, J.; Iglesia, E. J. Phys. Chem. B 2004, 108, 4094.
20. Luntz, A. C.; Harris, J. Surf. Sci. 1991, 258, 397.
21. Walker, A. V.; King, D. A. Phys. Rev. Lett. 1999, 82, 5156.
22. Luntz, A.; Bethune, D. S. J. Chem. Phys. 1989, 90, 1274.
23. McMaster, M. C.; Madix, R. J. J. Chem. Phys. 1993, 95, 9963.
24. Gee, A. T.; Hayden, B. E.; Mormiche, C.; Kleyn, A. W.; Riedmüller, B. J. Chem. Phys. 2003, 118, 3335.
25. Fuhrmann, T.; Kinne, M.; Tränkenschuh, B.; Papp, C.; Zhu, F. J.; Denecke, R.; Steinrück, H.-P. New J. Phys. 2005, 7, 107.
26. Seets, D. C.; Wheeler, M. C.; Mullins, C. B. J. Chem. Phys. 1997, 107, 3986.
27. Valden, M.; Xiang, N.; Pere, J.; Pessa, M. Appl. Surf. Sci. 1996, 99, 83.
28. Schoofs, G. R.; Arumainagam, C. R.; McMaster, M. C.; Madix, R. J. Surf. Sci. 1989, 215, 1.
29. Bukoski, A.; Abbott, H. L.; Harrison, I. J. Chem. Phys. 2005, 123, 094707.
30. Ukraintsev, V. A.; Harrison, I. J. Chem. Phys. 1994, 101, 1564.
31. Luntz, A. C.; Winters, H. F. J. Chem. Phys. 1994, 101, 10980.
32. Gross, A.; Wilke, S.; Scheffler, M. Phys. Rev. Lett. 1995, 75, 2718.
33. Koper M. T. M. In Modern Aspects of Electrochemistry; Vayenas, C. G., Conway, B. E., White R. E., Eds.; Kluwer Academic/Plenum: New York, 2003; No. 36, pp 51-130.
34. Feibelman P. J.; Hammer, B.; Nørskov, J. K.; Wagner, F.; Scheffler, M.; Stumpf, R.; Watwe, R.; Dumesic. J. Phys. Chem. B 2001, 105, 4018.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.: Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision C.02; Gaussian, Inc.; Wallingford, CT, 2004.
36. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
37. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phvs. Rev. B: Condens. Matter 1992, 46, 6671.
38. Hay P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
39. Herzberg, G. Molecular Spectra and Molecular Structure; Vol. 3, Electronic Spectra and Electronic Structure of Polyatomic Molecules; D. Van Nostrand: New York, 1966.
40. Kua, J.; Goddard, W. A., III J. Phys. Chem. B 1998, 102, 9481.
41. Gokhale, A. A.; Kandoi, S.; Greeley, J. P.; Mavrikakis, M.; Dumesic, J. A. Chem. Eng. Sci. 2004, 59, 4679.
42. Cramer, C. J. Essentials of Computational Chemistry, 2nd ed.; John Wiley: Chichester, UK, 2004; (a) p 527 and (b) pp 355-366.
43. Chorkendorff, I.; Niemantsverdiet, J. W. Concepts of Modern Catalysis and Kinetics; Wiley- VCH Verlag: Weinheim, Germany, 2003; p 121.
44. Kua, J.; Goddard, W. A., III J. Am. Chem. Soc. 1999, 121, 10928.
45. Greeley, J.; Mavrikakis, M. J. Am. Chem. Soc. 2004, 126, 3910.
46. Kua, J.; Goddard, W. A., III J. Phys. Chem. B 1998, 102, 9492.
47. Jacob, T.; Goddard, W. A., III J. Phys. Chem. B 2005, 109, 297.
48. Ford, D. C.; Xu, Y.; Mavrikakis, M. Surf. Sci. 2005, 587, 159.
49. Jacob, T.; Muller, R. P.; Goddard, W. A., III J. Phys. Chem. B 2003, 107, 9465.
50. Michaelides, A.; Liu, Z.-P.; Zhang, C. J.; Alavi A.; King D. A.; Hu P. J. Am. Chem. Soc. 2003, 125, 3704.
51. Cao, D.; Lu, G.-Q.; Wieckowski, A.; Wasileski, S. A.; Neurock, M. J. Phys. Chem. B 2005, 109, 11622.