Adsorption and dissociation of H2O2 on Pt and Pt - Alloy clusters and surfaces

Journal of Physical Chemistry B

Volumn 110, Issue 35, 2006, Pages 17452-17459

  Balbuena, Perla B ^a   Calvo, Sergio R ^a   Lamas, Eduardo J ^a   Salazar, Pablo F ^a   Seminario, Jorge M ^a,b  

^a Texas AandM University   (United States)

^b TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BINDING ENERGY; COBALT; DISSOCIATION; NICKEL; PLATINUM ALLOYS; PROBABILITY DENSITY FUNCTION;

BRIDGE SITES; OH RADICALS; PT - ALLOY CLUSTERS;

HYDROGEN PEROXIDE;

ALLOY; HYDROGEN PEROXIDE; HYDROXYL RADICAL; METAL; PLATINUM; SOLVENT; WATER;

ADSORPTION; ARTICLE; CATALYSIS; CHEMICAL MODEL; CHEMISTRY; CLUSTER ANALYSIS; COMPUTER PROGRAM; CONFORMATION; ELECTRON; METHODOLOGY; PHYSICAL CHEMISTRY;

ADSORPTION; ALLOYS; CATALYSIS; CHEMISTRY, PHYSICAL; CLUSTER ANALYSIS; ELECTRONS; HYDROGEN PEROXIDE; HYDROXYL RADICAL; METALS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; PLATINUM; SOFTWARE; SOLVENTS; WATER;

EID: 33748774899     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp063027z     Document Type: Article

References (35)

1. Markovic, N. M.; Ross, P. N. Surf. Sci. Rep. 2002, 45, 117-229.
2. Steele, B. C. H.; Heinzel, A. Nature 2001, 414, 345-352.
3. Adzic, R. Recent advances in the kinetics of oxygen reduction. In Electrocatalysis; Lipkowski, J., Ross, P. N., Eds.; Wiley-VCH: New York, 1998; pp 197-242.
4. Anderson, A. B.; Albu, T. V. J. Electrochem. Soc. 2000, 147, 4229-4238.
5. Anderson, A. B.; Roques, J.; Mukerjee, S.; Murthi, V. S.; Markovic, N. M.; Stamenkovic, V. J. Phys. Chem. B 2005, 109, 1198-1203.
6. Wang, Y.; Balbuena, P. B. J. Phys. Chem. B 2005, 109, 14896-14907.
7. Wang, Y.; Balbuena, P. B. J. Chem. Theory Comput. 2005, 1, 935-943.
8. Curtin, D. E.; Lousenberg, R. D.; Henry, T. J.; Tangeman, P. C.; Tisack, M. E. J. Power Sources 2004, 131, 41-48.
9. Pianca, M.; Barchiesi, E.; Esposto, G.; Radice, S. J. Fluorine Chem. 1999, 95, 71-84.
10. Gasteiger, H. A.; Kocha, S. S.; Sompalli, B.; Wagner, F. T. Appl. Catal., B 2005, 56, 9-35.
11. Paulus, U. A.; Vokaun, A.; Scherer, G. G.; Schmidt, T. J.; Stamenkovic, V.; Radmilovic, V.; Markovic, N. M.; Ross, P. N. J. Phys. Chem. B 2002, 106, 4181-4191.
12. Murthi, V. S.; Urian, R. C.; Mukerjee, S. J. Phys. Chem. B 2004, 108, 11011-11023.
13. Zhang, J.; Mo, Y.; Vukmirovic, M. B.; Klie, R.; Sasaki, K.; Adzic, R. R. J. Phys. Chem. B 2004, 108, 10955-10964.
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, O. F. M. C.; Tomasi, J.; Barone, B.; Cossi, M.; Cammi, R.; Mennucci, B. ; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ciolovski, J.; Ortiz, J. V.; Stefanov, V. V.; Liu, G.; Liashensko, A.; Piskorz, P.; Komaroni, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. GAUSSIAN 98, revision A. 11 ; Gaussian Inc.: Pittsburgh, PA, 1998.
15. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377.
16. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687.
17. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249.
18. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284-298.
19. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
20. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
21. Balbuena, P. B.; Altomare, D.; Agapito, L. A.; Seminario, J. M. J. Phys. Chem. B 2003, 107, 13671-13680.
22. Balbuena, P. B.; Altomare, D.; Vadlamani, N.; Bingi, S.; Agapito, L. A.; Seminario, J. M. J. Phys. Chem. A 2004, 108, 6378-6384.
23. Seminario, J. M.; Agapito, L. A.; Yan, L.; Balbuena, P. B. Chem. Phys. Lett. 2005, 410, 275-281.
24. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396-1396.
25. Scandolo, S.; Giannozzi, P.; Cavazzoni, C.; deGironcoli, S.; Pasquarello, A.; Baroni, S. Z. Kristallogr. 2005, 220, 574-579.
26. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
27. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192.
28. Marzari, N.; Vanderbilt, D.; Vita, A. D.; Payne, M. C. Phys. Rev. Lett. 1999, 82, 3296-3299.
29. Panchenko, A.; Koper, M. T. M.; Shubina, T. E.; Mitchell, S. J.; Roduner, E. J. Electrochem. Soc. 2004, 151, A2016-A2027.
30. Seminario, J. M.; Maffei, M. G.; Agapito, L. A.; Salazar, P. F. J. Phys. Chem. A 2006, 110, 1060-1064.
31. Agapito, L. A.; Maffei, M. G.; Salazar, P. F.; Seminario, J. M. J. Phys. Chem. A 2006, 110, 4260-4265.
32. Yan, L.; Balbuena, P. B.; Seminario, J. M. J. Phys. Chem. A 2006, 110, 4574-4581.
33. Handbook of Chemistry and Physics, 77th ed.; Lide, D. R., Ed.; CRC Press: Boca Raton, FL, 1997.
34. Wang, Y.; Balbuena, P. B. J. Phys. Chem. B 2005, 109, 18902-18906.
35. Shao, M. H.; Sasaki, K.; Adzic, R. R. J. Am. Chem. Soc. 2006, 128, 3526-3527.