Atomic oxygen absorption into Pt-based alloy subsurfaces

Journal of Physical Chemistry C

Volumn 112, Issue 13, 2008, Pages 5057-5065

  Gu, Zhihui ^a   Balbuena, Perla B ^a  

^a Texas AandM University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION ENERGIES; ATOMIC OXYGEN (AO); DENSITY-FUNCTIONAL (DF);

ABSORPTION; ALLOYS; ATOMIC PHYSICS; ATOMS; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; IRIDIUM; METALLIC COMPOUNDS; METALS; NONMETALS; OXYGEN; PLATINUM; PLATINUM METALS; PROBABILITY DENSITY FUNCTION; RHODIUM;

PLATINUM ALLOYS;

EID: 42649086853     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp711875e     Document Type: Article

References (49)

1. Ferreira, P. J.; la, O. G. J.; Shao-Horn, Y.; Morgan, D.; Makharia, R.; Kocha, S. S.; Gasteiger, H. A. Instability of Pt/C Electrocatalysts in Proton Exchange Membrane Fuel Cells. J. Electrochem. Soc. 2005, 152, A2256-A2271.
2. Guilminot, E.; Corcella, A.; Chariot, F.; Maillard, F.; Chatenet, M. Detection of Ptz+ Ions and Pt Nanoparticles Inside the Membrane of a Used PEMFC. J. Electrochem. Soc. 2007, 154, B96-B105.
3. Xie, J.; Wood, D. L. III.; Wayne, D. M.; Zawodzinski, T. A.; Atanassov, P.; Borup, R. L. Durability of PEFCs at High Humidity Conditions. J. Electrochem. Soc. 2005, 152, A104-A113.
4. Yasuda, K.; Taniguchi, A.; Akita, T.; Ioroi, T.; Siroma, Z. Characteristics of a platinum black catalyst layer with regard to platinum dissolution phenomena in a membrane electrode assembly. J. Electrochem. Soc. 2006, 153, A1599-A1603.
5. Colon-Mercado, H. R.; Popov, B. N. Stability of platinum based alloy cathode catalysts in PEM fuel cells. J. Power Sources 2005, 155, 253-263.
6. Lukaszewski, M.; Czerwinski, A. Dissolution of noble metals and their alloys studied by electrochemical quartz crystal microbalance. J. Electroanal. Chem. 2006, 589, 38-45.
7. Gu, Z.; Balbuena, P. B. Dissolution of Oxygen Reduction Electrocatalysts in an Acidic Environment: Density Functional Theory Study. J. Phys. Chem. A 2006, 110, 9783-9787.
8. Yu, P.; Pemberton, M.; Plasse, P. PtCo/C cathode catalyst for improved durability in PEMFCs. J. Power Sources 2005, 144, 11-20.
9. Wang, X. P.; Kumar, R.; Myers, D. J. Effect of voltage on platinum dissolution relevance to polymer electrolyte fuel cells. Electrochem. Solid-State Lett. 2006, 9, A225-A227.
10. 4. Reexamination of its mechanism through combined cyclic-voltammetry, electrochemical quartz-crystal nanobalance, and Auger electron spectroscopy measurements. Electrochim. Acta 2004, 49, 1451-1459.
11. Alsabet, M.; Grden, M.; Jerkiewicz, G. Comprehensive study of the growth of thin oxide layers on Pt electrodes under well-defined temperature, potential, and time conditions. J. Electroanal. Chem. 2006, 589, 120-127.
12. Nagy, Z.; You, H. Applications of surface X-ray scattering to electrochemistry problems. Electrochim. Acta 2002, 47, 3037-3055.
13. McMillan, N.; Lele, T.; Snively, C.; Lauterbach, J. Subsurface oxygen formation on Pt(100): Experiments and modeling. Catal. Today 2005, 105, 244-253.
14. Leisenberger, F. P.; Koller, G.; Sock, M.; Surnev, S.; Ramsey, M. G.; Netzer, F. P.; Klotzer, B.; Hayek, K. Surface and subsurface oxygen on Pd
15. Surf. Sci. 2000, 445, 380-393.
16. g. J. Chem. Phys. 2000, 112, 8631-8636.
17. Blume, R.; Niehus, H.; Conrad, H.; Bottcher, A. Oxide-free oxygen incorporation into Ru(0001). J. Chem. Phys. 2004, 120, 3871-3879.
18. Blume, R.; Niehus, H.; Conrad, H.; Bottcher, A.; Aballe, L.; Gregoratti, L.; Barinov, A.; Kiskinova, M. Identification of subsurface oxygen species created during oxidation of Ru(0001). J. Phys. Chem. B 2005, 109, 14052-14058.
19. Rose, M. K.; Borg, A.; Mitsui, T.; Ogletree, D. F.; Salmeron, M. Subsurface impurities in Pd(111) studied by scanning tunneling microscopy. J. Chem. Phys. 2001, 115, 10927-10934.
20. Over, H.; Seitsonen, A. P. Oxidation of metal surfaces. Science 2002, 297, 2003-2005.
21. Savinova, D. V.; Molodkina, E. B.; Danilov, A. I.; Polukarov, Y. M. Surface and subsurface oxygen on platinum in a perchloric acid solution. Russ. J. Electrochem. 2004, 40, 683-686.
22. Savinova, D. V.; Molodkina, E. B.; Danilov. A. I.; Polukarov. Y. M. Surface and subsurface oxygen on platinum in a copper perchlorate solution. Russ. J. Electrochem. 2004, 40, 687-693.
23. Zhang. J.: Vukmirovic, M. B.; Xu. Y.: Mavrikakis. M.: Adzic. R. R. Controlling the catalytic activity of platinum-monolayer electrocatalysts for oxygen reduction with different substrates. Angew. Chem., Int. Ed. 2005, 44, 2132-2135.
24. Shao, M. H.; Sasaki, K.; Adzic, R. R. Pd-Fe nanoparticles as electrocatalysts for oxygen reduction. J. Am. Chem. Soc. 2006, 128, 3526-3527.
25. Norskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jonsson, H. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J. Phys. Chem. B 2004, 108, 17886-17892.
26. Gu, Z.; Balbuena, P. B. Absorption of atomic oxygen into subsurfaces of Pt(100) and Pt(111): Density functional theory study. J. Phys. Chem. C 2007, 111, 9877-9883.
27. Gu, Z.; Balbuena, P. B. Chemical environment effects on the atomic oxygen absorption into Pt(111) subsurfaces. J. Phys. Chem. C 2007, 111, 17388-17396.
28. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1997, 78, 1396-1396.
29. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186.
30. Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15-50.
31. Blochl, P. E. Projector Augmented-Wave Method. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979.
32. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775.
33. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B: Condens. Matter Mater. Phys. 1976, 13, 5188-5192.
34. Branger, V.; Pelosin, V.; Badawi, K. F.; Goudeau, P. Study of the mechanical and microstructural state of platinum thin films. Thin Solid Films 1996, 275, 22-24.
35. Henkelman, G.; Jonsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J. Chem. Phys. 2000, 113, 9978-9985.
36. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 2000, 113, 9901-9904.
37. Jonsson, H.; Mills, G.; Jacobsen, K. W. Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions. In Classical and Quantum Dynamics in Condensed Phase Simulation; Berne, B. J., Cicotti, G., Coker, D. F., Eds.; World Scientific: Singapore, 1998; pp 385.
38. Calvo, S. R.; Balbuena, P. B. Theoretical analysis of reactivity on Pt(l 11) and Pt-Pd(111) alloys. Surf. Sci. 2007, 601, 4786-4792.
39. Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. Improved grid-based algorithm for Bader charge allocation. J. Comput. Chem. 2007, 28, 899-908.
40. Kootte, A.; Haas, C.; de Groot, R. A. The electronic structure of ordered binary Co-Pt compounds. J. Phys.: Condens. Matter 1991, 3, 1133-1152.
41. Ioroi, T.; Yasuda, K. Platinum-Iridium Alloys as Oxygen Reduction Electrocatalysts for Polymer Electrolyte Fuel Cells. J. Electrochem. Soc. 2005, 152, A1917-A1924.
42. 2O on Pt-based bimetallic clusters alloyed with Co, Cr, and Ni. J. Phys. Chem. A 2004, 108, 6378-6384.
43. UTC Fuel Cells, U.S. Patent, US5013618 A, 1991.
44. Toda, T.; Igarashi, H.; Uchida, H.; Watanabe, M. Enhancement of the electroreduction of oxygen on Pt alloys with Fe, Ni, and Co. J. Electrochem. Soc. 1999, 146, 3750-3756.
45. Igarashi, H.; Fujino, T.; Zhu, Y.; Uchida, H.; Watanabe, M. CO Tolerance of Pt alloy electrocatalysts for polymer electrolyte fuel cells and the detoxification mechanism. Phys. Chem. Chem. Phys. 2001, 3, 306-314.
46. Wan, L.-J.; Moriyama, T.; Ito, M.; Uchida, H.; Watanabe, M. In situ STM imaging of surface dissolution and rearrangement of a Pt-Fe alloy electrocatalyst in electrolyte solution. Chem. Commun. (Cambridge, U.K.) 2002, 58-59.
47. 3Co Alloy Surfaces. J. Phys. Chem. B 2002, 106, 11970-11979.
48. Ruban, A. V.; Skriver, H. L.; Norskov. J. K. Surface segregation energies in transition-metal alloys. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 15990-16000.
49. 3M alloys: A density functional theory study. Surf. Sci. 2008, 602, 107-113.