Absorption of atomic oxygen into subsurfaces of Pt(111) and Pt(111): Density functional theory study

Journal of Physical Chemistry C

Volumn 111, Issue 27, 2007, Pages 9877-9883

  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; SURFACE COVERAGE;

ABSORPTION; DENSITY FUNCTIONAL THEORY; DIFFUSION; KINETIC ENERGY; OXYGEN; PLATINUM;

SURFACE REACTIONS;

EID: 34547237903     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp0711693     Document Type: Article

References (47)

1. Xie, J.; Wood, D. L.; 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.
2. Ferreira, P. J.; O, G. J. I.; Shao-Horn, Y.; Morgan, D.; Makharia, R.; Kocha, S.; Gasteiger, H. A. Instability of Pt/C electrocatalysts in proton-exchange membrane fuel cells. J. Electrochem. Soc. 2005, 152, A2256-A2271.
3. Darling, R. M.; Meyers, J. P. Kinetic model of platinum dissolution in PEMFCs. J. Electrochem. Soc. 2003, 150, A1523-A1527.
4. Darling, R. M.; Meyers, J. P. Kinetic model of platinum dissolution in PEM fuel cells. Proton Conducting Membrane Fuel Cells III; Electrochemical Society: Pennington, NJ, 2005.
5. 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.
6. 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.
7. 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.
8. Gu. Z.; Balbuena, P. B. Dissolution of oxygen reduction electro-catalysts in acidic environment: Density functional theory study. J. Phys. Chem. A 2006, 110, 9783-9787.
9. 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.
10. Anderson, A. B.; Albu, T. V. Catalytic effect of platinum on oxygen reduction: An ab initio model including electrode potential dependence. J. Electrochem. Soc. 2000, 147, 4229-4238.
11. Markovic, N. M.; Schmidt, T. J.; Stamenkovic, V.; Ross, P. N. Oxygen reduction reaction on Pt and Pt bimetallic surfaces: A selective review. Fuel Cells 2001, 1, 105-116.
12. 2electroreduction on Pt (111): Effects of proton and electric field. J. Phys. Chem. B 2004, 108, 4376-4384.
13. McMillan. N.; Lele, T.; Snively, G.; 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(111). Surf. Sci. 2000, 445, 380-393.
15. Walker, A. V.; Klotzer, B.; King, D. A. The formation of subsurface oxygen on Pt{110} (1×2) from molecular-beam-generated O-2 (1)Delta-(g). J. Chem. Phys. 2000, 112, 8631-8636.
16. Blume, R.; Niehus, H.; Conrad, H.; Bottcher, A. Oxide-free oxygen incorporation into Ru(0001). J. Chem. Phys. 2004, 120, 3871-3879.
17. 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.
18. 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.
19. Monine, M.; Pismen, L.; Bur, M.; Or-Guil, M. Modeling triangular titration fronts in the O-2+H-2 reaction on a catalytic Rh(111) surface. J. Chem. Phys. 2002, 117, 4473-4478.
20. Xu, Y.; Greeley, J.; Mavrikakis, M. Effect of subsurface oxygen on the reactivity of the Ag(111) surface. J. Am. Chem. Soc. 2005, 127, 12823-12827.
21. Rotermund, H. H.; Pollmann, M.; Kevrekidis, I. G. Pattern formation during the CO-oxidation involving subsurface oxygen. Chaos 2002, 12, 157-163.
22. Over, H.; Seitsonen, A. P. Oxidation of metal surfaces. Science 2002, 297, 2003.
23. 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.
24. 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.
25. Nagy, Z.; You, H. Applications of surface X-ray scattering to electrochemistry problems. Electrochim. Acta 2002. 47, 3037-3055.
26. 4, Reexamination of its mechanism through combined cyclic voltammetry, electrochemical quartz-crystal nunobalance, and Auger electron spectroscopy measurements. Electrochim. Acta 2004, 49, 1451-1459.
27. 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.
28. Shao, M. H.; Sasaki. K.; Adzic. R. R. Pd-Fe nanoparticles as electrocatalysts for oxygen reduction. J. Am. Chem. Soc. 2006, 128, 3526-3527.
29. 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.
30. Itaya, K. In situ scanning tunneling microscopy in electrolyte solutions. Prog. Surf. Sci. 1998, 58, 121-248.
31. Lucas, C. A.; Markovic, N. M.; Ross, P. N. Surface structure and relaxation at teh Pt(110)/electrolyte interface. Phys. Rev. Lett. 1996, 77, 4922-4925.
32. Tidswell, I. M.; Markovic, N. M.; Ross, P. N. Potential dependent surface relaxation of the Pt(001)/electrolyte interface. Phys. Rev. Lett. 1993, 71, 1601-1604.
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1997, 78, 1396-1396.
34. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169-11186.
35. 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.
36. Blochl, P. E. Projector Augmented-Wave Method. Phys. Rev. B 1994, 50, 17953-17979.
37. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 1999, 59, 1758-1775.
38. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188-5192.
39. 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.
40. 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.
41. 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.
42. 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; p 385.
43. Yeo, Y. T.; Vattuone, L.; King, D. A. Calorimetric Heats for CO and Oxygen Adsorption and for the Catalytic CO Oxidation Reaction on Pt(111). J. Chem. Phys. 1997, 106, 392-401.
44. Gambardella, P.; Sljivancanin, Z.; Hammer, B.; Blanc, M.; Kuhnke, K.; Kern, K. Oxygen dissociation at Pt steps. Phys. Rev. Lett. 2001, 87, 056103.
45. Parker, D. H.; Bertram, M. E.; Koel, B. E. Study of High Coverages of Atomic Oxygen on the Pt(111) Surface. Surf. Sci. 1989, 217, 489.
46. Lee, W. H.; Vanloon, K. R.; Petrova, V.; Woodhouse, J. B.; Loxton, C. M.; Masel, R. I. The Equilibrium Shape and Surface-Energy Anisotropy of Clean Platinum. J. Catal. 1990, 126, 658-670.
47. Ganduglia-Pirovano, M. V.; Reuter, K.; Scheffler, M. Stability of subsurface oxygen at Rh(111). Phys. Rev. B 2002, 65, 245426.