Molecular dynamics simulations of surface oxide-water interactions on Pt(111) and Pt/PtCo/Pt3Co(111)

Physical Chemistry Chemical Physics

Volumn 13, Issue 45, 2011, Pages 20461-20470

  Callejas Tovar, Rafael ^a   Balbuena, Perla B ^a,b  

^a Department of Electrical and Computer Engineering   (United States)

^b TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 81255143323     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c1cp22490e     Document Type: Article

References (59)

1. R. M. Darling J. P. Meyers Kinetic model of platinum dissolution in PEMFCs J. Electrochem. Soc. 2003 150 A1523 A1527
2. J. M. Hawkins J. F. Weaver A. Asthagiri Density functional theory study of the initial oxidation of the Pt(111) surface Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 13
3. Z. Gu P. B. Balbuena Absorption of atomic oxygen into subsurfaces of Pt(100) and Pt(111): Density functional theory study J. Phys. Chem. C 2007 111 9877 9883 (Pubitemid 47155173)
4. Z. Gu P. B. Balbuena Chemical environment effects on the atomic oxygen absorption into Pt(111) subsurfaces J. Phys. Chem. C 2007 111 17388 17396 (Pubitemid 350254074)
5. Z. Gu P. B. Balbuena Atomic oxygen absorption into Pt-based alloy subsurfaces J. Phys. Chem. C 2008 112 5057 5065
6. J. M. Martínez de la Hoz D. F. León-Quintero P. Hirunsit P. B. Balbuena Evolution of a Pt(111) surface at high oxygen coverage in acid medium Chem. Phys. Lett. 2010 498 328 333
7. P. B. Balbuena, S. R. Calvo, R. Callejas-Tovar, Z. Gu, G. E. Ramirez-Caballero, P. Hirunsit and Y. Ma, Challenges in the design of active and durable alloy nanocatalysts for fuel cells, In Theory and Experiment in Electrocatalysis, ed., P. B. Balbuena, and, V. R. Subramanian, Springer, New York, 2010, vol. 50
8. R. B. Getman Y. Xu W. F. Schneider Thermodynamics of environment- dependent oxygen chemisorption on Pt(111) J. Phys. Chem. C 2008 112 9559 9572
9. P. Hirunsit P. B. Balbuena Stability of Pt monolayers on Ir-Co cores with and without a Pd interlayer J. Phys. Chem. C 2010 114 13055 13060
10. J. M. Hawkins J. F. Weaver A. Asthagiri Density functional theory study of the initial oxidation of the Pt(111) surface Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 125434
11. Z. Gu P. B. Balbuena Dissolution of oxygen reduction electrocatalysts in acidic environment: Density functional theory study J. Phys. Chem. A 2006 110 9783 9787 (Pubitemid 44366308)
12. M. Wakisaka S. Asizawa H. Uchida M. Watanabe In situ STM observation of morphological changes of the Pt(111) electrode surface during potential cycling in 10 mM HF solution Phys. Chem. Chem. Phys. 2010 12 4184 4190
13. S. Chen H. A. Gasteiger K. Hayakawa T. Tada Y. Shao-Horn Platinum-Alloy Cathode Catalyst Degradation in Proton Exchange Membrane Fuel Cells: Nanometer-Scale Compositional and Morphological Changes J. Electrochem. Soc. 2010 157 A82 A97
14. P. J. Ferreira O. G. J. Ia Y. Shao-Horn D. Morgan R. Makharia S. Kocha H. A. Gasteiger Instability of Pt/C electrocatalysts in proton-exchange membrane fuel cells J. Electrochem. Soc. 2005 152 A2256 A2271
15. P. Strasser S. Koh J. Greeley Voltammetric surface dealloying of Pt bimetallic nanoparticles: and experimental and DFT computational analysis Phys. Chem. Chem. Phys. 2008 10 3670 3683
16. 3 Thin Films and Catalytic Activity for Oxygen Reduction Chem. Mater. 2010 22 4712 4720
17. M. H. Shao K. Shoemaker A. Peles K. Kaneko L. Protsailo Pt Mono layer on Porous Pd-Cu Alloys as Oxygen Reduction Electrocatalysts J. Am. Chem. Soc. 2010 132 9253 9255
18. 3Co(111) J. Phys. Chem. C 2011 115 4104 4113
19. H. J. C. Berendsen J. R. Grigera T. P. Straatsma The missing term in effective pair potentials J. Phys. Chem. 1987 91 6269 6271
20. D.-M. Duh D. N. Perera A. D. J. Haymet Structure and properties of the CF1 central force model of water: Integral equation theory J. Chem. Phys. 1995 102 3736 3746
21. F. H. Stillinger A. Rahman Revised central force potentials for water J. Chem. Phys. 1978 68 666 670
22. D. W. M. Hofmann L. Kuleshova B. D'Aguanno Molecular dynamics simulation of hydrated Nafion with a reactive force field for water J. Mol. Model. 2008 14 225 235
23. A. D. J. Haymet Dissociation and solvation in water and aqueous-solutions J. Mol. Liq. 1995 65-66 139 147
24. W. Smith T. R. Forester DL-POLY-2.0: A general-purpose parallel molecular dynamics simulation package J. Mol. Graphics 1996 14 136 141
25. W. Smith I. T. Todorov A short description of DL-POLY Mol. Simul. 2006 32 935 943
26. W. Smith C. W. Yong P. M. Rodger DL-POLY: application to molecular simulation Mol. Simul. 2002 28 385 471
27. P. P. Ewald Die Berechnung optischer und elektrostatischer Gitterpotentiale Ann. Phys. 1921 369 253 287
28. D. C. Rapaport, Art of Molecular Dynamics Simulation, Cambridge University Press, 2004
29. J. W. Arthur A. D. J. Haymet Solvation effects in the CF1 central force model of water: Molecular dynamics simulations Fluid Phase Equilib. 1998 150-151 91 96 (Pubitemid 29149554)
30. G. Henkelman, H. Jónsson, A. Arnaldsson, B. Uberuaga, W. Stier, Transition State Tools for VASP; http://theory.cm.utexas.edu/vtsttools/, 2010
31. W. Tang E. Sanville G. Henkelman A grid-based Bader analysis algorithm without lattice bias J. Phys.: Condens. Matter 2009 21 084204
32. E. Sanville S. D. Kenny R. Smith G. Henkelman Improved grid-based algorithm for Bader charge allocation J. Comput. Chem. 2007 28 899 908 (Pubitemid 46491698)
33. G. Henkelman A. Arnaldsson H. Jónsson A fast and robust algorithm for Bader decomposition of charge density Comput. Mater. Sci. 2006 36 354 360 (Pubitemid 44382438)
34. H. Imai K. Izumi M. Matsumoto Y. Kubo K. Kato Y. Imai In situ and Real-Time Monitoring of Oxide Growth in a Few Monolayers at Surfaces of Platinum Nanoparticles in Aqueous Media J. Am. Chem. Soc. 2009 131 6293 6300
35. Z. Nagy H. You Applications of surface X-ray scattering to electrochemistry problems Electrochim. Acta 2002 47 3037 3055 (Pubitemid 34867161)
36. M. Teliska V. S. Murthi S. Mukerjee D. E. Ramaker Site-Specific vs. Specific Adsorption of Anions on Pt and Pt-Based Alloys J. Phys. Chem. C 2007 111 9267 9274 (Pubitemid 47166868)
37. H. You D. J. Zurawski Z. Nagy R. M. Yonco In situ X-ray reflectivity study of incipient oxidation of Pt(111) surface in electrolyte solutions J. Chem. Phys. 1994 100 4699 4702
38. H. Kikuchi W. Ouchida M. Nakamura C. Goto M. Yamada N. Hoshi Atomic force microscopy of cubic Pt nanoparticles in electrochemical environments Electrochem. Commun. 2010 12 544 547
39. 4: Reexamination of its mechanism through combined cyclic-voltammetry, electrochemical quartz-crystal nanobalance, and Auger electron spectroscopy measurements Electrochim. Acta 2004 49 1451 1459
40. H. Rafii-Tabar A. P. Sutton Long-range Finnis-Sinclair potentials for f.c.c. metallic alloys Philos. Mag. Lett. 1991 63 217 224
41. A. P. Sutton J. Chen Long-range Finnis-Sinclair potentials Philos. Mag. Lett. 1990 61 139 146
42. Z. A. Kaszkur B. Mierzwa Segregation in model palladium-cobalt clusters Philos. Mag. A 1998 77 781 800
43. S. Y. Liem K.-Y. Chan Simulation study of platinum adsorption on graphite using the Sutton-Chen potential Surf. Sci. 1995 328 119 128
44. G.-W. Wu K.-Y. Chan Molecular simulation of oxygen on supported platinum clusters J. Electroanal. Chem. 1998 450 225 231 (Pubitemid 128407713)
45. P. B. Balbuena K. P. Johnston P. J. Rossky Molecular Dynamics Simulation of Electrolyte Solutions in Ambient and Supercritical Water. 1. Ion Solvation J. Phys. Chem. 1996 100 2706 2715 (Pubitemid 126793225)
46. R. L. David, CRC Handbook of Chemistry and Physics: Molecular Structure and Spectroscopy, 91 edn, CRC, 2011
47. 4 Below 1 K: The Smallest Droplet of Acid Science 2009 324 1545 1548
48. M. T. M. Koper, Fuel Cell Catalysis: A Surface Science Approach, Wiley, 2009
49. W. Humphrey A. Dalke K. Schulten VMD: Visual molecular dynamics J. Mol. Graphics 1996 14 33 38 (Pubitemid 26152973)
50. T. Williams C. Kelley et al. Gnuplot 4.4: an interactive plotting program 2010
51. Project, s. sK1 illustration program; 2010, http://sk1project.org/index. php.
52. S. Chen W. Sheng N. Yabuuchi P. J. Ferreira L. F. Allard Y. Shao-Horn Origin of Oxygen Reduction Reaction Activity on "Pt-3Co" Nanoparticles: Atomically Resolved Chemical Compositions and Structures J. Phys. Chem. C 2009 113 1109 1125
53. 3Co" Nanoparticles: Direct Evidence of Percolated and Sandwich-Segregation Structures J. Am. Chem. Soc. 2008 130 13818 13819
54. H. Ogasawara J. Yoshinobu M. Kawai Water adsorption on Pt(111): from isolated molecule to three-dimensional cluster Chem. Phys. Lett. 1994 231 188 192
55. B. C. Han C. R. Miranda G. Ceder Effect of particle size and surface structure on adsorption of O and OH on platinum nanoparticles: A first-principles study Phys. Rev. B: Condens. Matter Mater. Phys. 2008 77 075410
56. 2O Complex J. Phys. Chem. C 2009 113 1495 1506
57. 2O Complexes ChemPhysChem 2010 11 1888 1894
58. K.-i. Ataka T. Yotsuyanagi M. Osawa Potential-Dependent Reorientation of Water Molecules at an Electrode/Electrolyte Interface Studied by Surface-Enhanced Infrared Absorption Spectroscopy J. Phys. Chem. 1996 100 10664 10672 (Pubitemid 126788657)
59. P. Hirunsit P. B. Balbuena Effects of water and electric field on atomic oxygen adsorption on Pt-Co alloys Surf. Sci. 2009 603 3239 3248