DFT calculations on electro-oxidations and dissolutions of Pt and Pt-Au nanoparticles

Catalysis Today

Volumn 262, Issue , 2016, Pages 100-109

  Jinnouchi, Ryosuke ^a   Suzuki, Kensaku Kodama Takahisa ^a   Morimoto, Yu ^a  

^a Rd Management Section   (Japan)

Author keywords

DFT; Dissolution; Oxidation; Oxygen reduction reaction; Pt nanoparticle

Indexed keywords

ADSORBATES; ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DISSOLUTION; ELECTROLYTIC REDUCTION; ELECTROOXIDATION; METAL NANOPARTICLES; NANOPARTICLES; OXIDATION; OXYGEN; PLATINUM;

AU NANOPARTICLE; DFT; DFT CALCULATION; ELECTRODE POTENTIALS; OXYGEN MOLECULE; OXYGEN REDUCTION REACTION; PT DISSOLUTIONS; PT NANOPARTICLES;

GOLD;

EID: 84953377627     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2015.08.020     Document Type: Article

References (79)

1. H.A. Gasteiger, S.S. Kocha, B. Sompalli, and F.T. Wagner Activity benchmarks and requirements for Pt, Pt-alloy, and non-Pt oxygen reduction catalysts for PEMFCs Appl. Catal. B Environ. 56 2005 9 35
2. N.M. Marković, and P.N.J. Ross Surface science studies of model fuel cell electrocatalysts Surf. Sci. Rep. 45 2002 117 229
3. R.M. Darling, and J.P. Meyers Kinetic model of platinum dissolution in PEMFCs J. Electrochem. Soc. 150 2003 A1523 A1527
4. R.M. Darling, and J.P. Meyers Mathematical model of platinum movement in PEM fuel cells J. Electrochem. Soc. 152 2005 A242 A247
5. A.A. Topalov, I. Katsounaros, M. Auinger, S. Cherevko, J.C. Meier, S.O. Klemm, and et al. Dissolution of platinum: limits for the deployment of electrochemical energy conversion? Angew. Chem. Int. Ed. 51 2012 12613 12615
6. B.E. Conway Electrochemical oxide film formation at noble metals as a surface-chemical process Prog. Surf. Sci. 49 1995 331 452
7. N.M. Marković, T.J. Schmidt, B.N. Grgur, H.A. Gasteiger, R.J. Behm, and P.N. Ross Effect of temperature on surface processes at the pt(111)-liquid interface: hydrogen adsorption, oxide formation, and CO oxidation J. Phys. Chem. B 103 1999 8568 8577
8. Z. Nagy, and H. You Applications of surface X-ray scattering to electrochemistry problems Electrochim. Acta 47 2002 3037 3055
9. V. Climent, R. Gómez, J.M. Orts, and J.M. Feliu Thermodynamic analysis of the temperature dependence of OH adsorption on Pt(111) and Pt(100) electrodes in acidic media in the absence of specific anion adsorption J. Phys. Chem. B 110 2006 11344 11351
10. J. Rossmeisl, J.K. Nørskov, C.D. Taylor, M.J. Janik, and M. Neurock Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111) J. Phys. Chem. B 110 2006 21833 21839
11. T. Jacob Theoretical investigations on the potential-induced formation of Pt-oxide surfaces J. Electroanal. Chem. 607 2007 158 166
12. J. Rossmeisl, G.S. Karlberg, T. Jaramillo, and J.K. Nørskov Steady state oxygen reduction and cyclic voltammetry Faraday Discuss. 140 2008 337 346
13. A. Björling, E. Ahlberg, and J.M. Feliu Kinetics of surface modification induced by submonolayer electrochemical oxygen adsorption on Pt(111) Electrochem. Commun. 12 2010 359 361
14. M. Wakisaka, S. Asizawa, H. Uchida, and 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. 12 2010 4184 4190
15. R. Jinnouchi, T. Hatanaka, Y. Morimoto, and M. Osawa First principles study of sulfuric acid anion adsorption on a Pt(111) electrode Phys. Chem. Chem. Phys. 14 2012 3208 3218
16. R. Jinnouchi, K. Kodama, T. Hatanaka, and Y. Morimoto First principles based mean field model for oxygen reduction reaction Phys. Chem. Chem. Phys. 13 2011 21070 21083
17. A.M. Gómez-Marín, J. Clavilier, and J.M. Feliu Sequential Pt(111) oxide formation in perchloric acid: an electrochemical study of surface species inter-conversion J. Electroanal. Chem. 688 2013 360 370
18. A.M. Gómez-Marín, and J.M. Feliu Oxide growth dynamics at Pt(111) in absence of specific sdsorption: a mechanistic study Electrochim. Acta 104 2013 367 377
19. R. Jinnouchi, K. Kodama, and Y. Morimoto DFT calculations on H, OH and O adsorbate formations on Pt(111) and Pt(332) electrodes J. Electroanal. Chem. 716 2014 31 44
20. R. Jinnouchi, K. Kodama, T. Suzuki, and Y. Morimoto Kinetically induced irreversibility in electro-oxidation and reduction of Pt surface J. Chem. Phys. 142 2015 184709
21. R. Jinnouchi, A. Nagoya, K. Kodama, and Y. Morimoto Solvation effects on OH adsorbates on stepped Pt surfaces J. Phys. Chem. C 119 2015 16743 16753
22. M. Teliska, W.E. O'Grady, and D.E. Ramaker Determination of O and OH adsorption sites and coverage in situ on Pt electrodes from Pt L 23 X-ray absorption spectroscopy J. Phys. Chem. B 109 2005 8076 8084
23. M. Tada, S. Murata, T. Asakoka, K. Hiroshima, K. Okumura, H. Tanida, and et al. In situ time-resolved dynamic surface events on the Pt/C cathode in a fuel cell under operando conditions Angew. Chem. Int. Ed. Engl. 46 2007 4310 4315
24. H. Imai, K. Izumi, M. Matsumoto, Y. Kubo, and K. Kato In situ and real-time monitoring of oxide growth in a few monolayers at surfaces of platinum nanoparticles in aqueous J. Am. Chem. Soc. 131 2009 6293 6300
25. Y. Liu, M. Mathias, and J. Zhang Measurement of platinum oxide coverage in a proton exchange membrane fuel cell Electrochem. Solid-State Lett. 13 2010 B1 B3
26. N.P. Subramanian, T.A. Greszler, J. Zhang, W. Gu, and R. Makharia Pt-oxide coverage-dependent oxygen reduction reaction (ORR) kinetics J. Electrochem. Soc. 159 2012 B531 B540
27. A. Kongkanand, and J.M. Ziegelbauer Surface platinum electrooxidation in the presence of oxygen J. Phys. Chem. C 116 2012 3684 3693
28. L. Tang, B. Han, K. Persson, C. Friesen, T. He, K. Sieradzki, and et al. Electrochemical stability of nanometer-scale Pt particles in J. Am. Chem. Soc. 132 2010 596 600
29. B.E. Conway, B. Barnett, H. Angerstein-Kozlowska, and B.V. Tilak A surface-electrochemical basis for the direct logarithmic growth law for initial stages of extension of anodic oxide films formed at noble metals J. Chem. Phys. 93 1990 8361 8372
30. B. Han, C. Miranda, and 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 77 2008 075410
31. F. Calle-Vallejo, J.I. Martínez, J.M. García-Lastra, P. Sautet, and D. Loffreda Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers Angew. Chem. Int. Ed. 53 2014 8316 8319
32. F. Calle-vallejo, P. Sautet, D. Lo, U. De Lyon, and E. Normale Understanding adsorption-induced effects on platinum nanoparticles: an energy-decomposition analysis J. Phys. Chem. Lett. 5 2014 3120 3124
33. J. Bandlow, P. Kaghazchi, T. Jacob, C. Papp, B. Tränkenschuh, R. Streber, and et al. Oxidation of stepped Pt(111) studied by X-ray photoelectron spectroscopy and density functional theory Phys. Rev. B 83 2011 174107
34. 2O, H, O, and OH on stepped platinum surfaces J. Chem. Phys. 140 2014 134708 10.1063/1.4869749
35. J.X. Wang, H. Inada, L. Wu, Y. Zhu, Y. Choi, P. Liu, and et al. Oxygen reduction on well-defined core - shell nanocatalysts: particle size, facet, and Pt shell J. Am. Chem. Soc. 131 2009 17298 17302
36. M. Shao, A. Peles, and K. Shoemaker Electrocatalysis on platinum nanoparticles: particle size effect on Nano Lett. 11 2011 3714 3719
37. M. Arenz, K.J.J. Mayrhofer, V. Stamenkovic, B.B. Blizanac, T. Tomoyuki, P.N. Ross, and et al. The effect of the particle size on the kinetics of CO electrooxidation on high surface area Pt catalysts J. Am. Chem. Soc. 9 2005 6819 6829
38. L.C. Gontard, L.-Y. Chang, C.J.D. Hetherington, A.I. Kirkland, D. Ozkaya, and R.E. Dunin-Borkowski Aberration-corrected imaging of active sites on industrial catalyst nanoparticles Angew. Chem. Int. Ed. Engl. 46 2007 3683 3685
39. J. Greeley, J. Rossmeisl, A. Hellman, and J.K. Nørskov Theoretical trends in particle size effects Z. Phys. Chem. 221 2007 1209 1220
40. G.A. Tritsaris, J. Greeley, J. Rossmeisl, and J.K. Nørskov Atomic-scale modeling of particle size effects for the oxygen reduction reaction on Pt Catal. Lett. 141 2011 909 913
41. R. Jinnouchi, E. Toyoda, T. Hatanaka, and Y. Morimoto First principles calculations on site-dependent dissolution potentials of supported and unsupported Pt particles J. Phys. Chem. C 114 2010 17557 17568
42. J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and et al. Origin of the overpotential for oxygen reduction at a fuel-cell cathode J. Phys. Chem. B 108 2004 17886 17892
43. J.I. Steinfeld, J.S. Francisco, and W.L. Hase Chemical Kinetics and Dynamics 1989 Princeton-Hall Englewood Cliffs, NJ
44. A.J. Bard, R. Parsons, and J. Jordan Standard Potentials in Aqueous Solution 1985 Dekker New York
45. A.B. Anderson, and T.V. Albu Ab initio determination of reversible potentials and activation energies for outer-sphere oxygen reduction to water and the reverse oxidation reaction J. Am. Chem. Soc. 121 1999 11855 11863
46. J. Roques, and A.B. Anderson Theory for the potential shift for OHads formation on the Pt skin on Pt3Cr(111) in acid J. Electrochem. Soc. 151 2004 E85 E91
47. J. Greeley, and J.K. Nørskov Electrochemical dissolution of surface alloys in acids: thermodynamic trends from first-principles calculations Electrochim. Acta 52 2007 5829 5836 10.1016/j.electacta.2007.02.082
48. R. Jinnouchi, and A.B. Anderson Aqueous and surface redox potentials from self-consistently determined Gibbs energies J. Phys. Chem. C 112 2008 8747 8750
49. R. Jinnouchi, and A.B. Anderson Electronic structure calculations of liquid-solid interfaces: combination of density functional theory and modified Poisson-Boltzmann theory Phys. Rev. B 77 2008 245417
50. J. Junquera, Ó. Paz, D. Sánchez-Portal, and E. Artacho Numerical atomic orbitals for linear-scaling calculations Phys. Rev. B 64 2001 245417
51. N. Troullier, and J.L. Martins Efficient pseudopotentials for plane-wave calculations Phys. Rev. B 43 1991 1993 2006
52. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys. Rev. B 13 1976 5188 5192
53. C.-L. Fu, and K.-M. Ho First-principles calculation of the equilibrium ground-state properties of transition metals: applications to Nb and Mo Phys. Rev. B 28 1983 5480 5486
54. B. Hammer, L.B. Hansen, and J.K. Nørskov Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Phys. Rev. B 59 1999 7413 7421
55. Ö. Farkas, and H.B. Schlegel Methods for optimizing large molecules. II. Quadratic search J. Chem. Phys. 111 1999 10806 10814
56. Y. Yourdshahyan, and A.M. Rappe Structure and energetics of alkanethiol adsorption on the Au(111) surface J. Chem. Phys. 117 2002 825 833
57. C. Kittel Introduction to Solid State Physics 8th ed. 1996 Wiley & Sons, Inc.
58. F. Vines, K.M. Neyman, and A. Gorling Carbon on platinum substrates: from carbidic to graphitic phases on the (111) surface J. Phys. Chem. 113 2009 11963 11973
59. T.A. Baker, C.M. Friend, and E. Kaxiras Effects of chlorine and oxygen coverage on the structure of the Au(111) surface J. Chem. Phys. 130 2009 084701
60. H.R. Hoekstra, S. Siegel, and F.X. Gallagher Advances in chemistry series Adv. Chem. Ser. 98 1971 39
61. G.B. Samsonov The Oxide Handbook 1973 IFI/Plenum New York
62. C.E. Mooney, L.C. Anderson, and J.H. Lunsford Energitics for the desorption of hydroxyl radicals from a platinum surface J. Phys. Chem. 97 1993 2505 2506
63. Y.Y. Yeo, L. Vattuone, and D.A. King Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt(111) J. Chem. Phys. 106 1997 392 401
64. D.C. Ford, Y. Xu, and M. Mavrikakis Atomic and molecular adsorption on Pt(111) Surf. Sci. 587 2005 159 174
65. J.P. Perdew, and Y. Wang Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 45 1992 13244 13249
66. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 1992 6671 6697
67. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
68. M. Mavrikakis, B. Hammer, and J.K. Nørskov Effect of strain on the reactivity of metal surfaces Phys. Rev. Lett. 81 1998 2819 2822
69. 2 at Pt steps: formation and reaction with CO Phys. Rev. Lett. 95 2005 256102
70. L.J. Bregoli Influence of platinum crystallite size on electrochemical reduction of oxygen in phosphoric-acid Electrochim. Acta 23 1978 489 492
71. P.N. Ross Precious Metals 1986 International Precious Metals Institute Allentown, PA
72. F.J. Perez-Alonso, D.N. McCarthy, A. Nierhoff, P. Hernandez-Fernandez, C. Strebel, I.E.L. Stephens, and et al. The effect of size on the oxygen electroreduction activity of mass-selected platinum nanoparticles Angew. Chem. Int. Ed. 51 2012 4641 4643
73. J. Clavilier, A. Rodes, K.E. Achi, and M.A. Zamakhchari Electrochemistry at platinum single crystal surfaces in acidic media: hydrogen and oxygen adsorption J. Chem. Phys. 88 1991 1291 1337
74. H.S. Casalongue, S. Kaya, V. Viswanathan, D.J. Miller, D. Frievel, H.A. Hansen, and et al. Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode Nat. Commun. 4 2013 2817
75. A.S. Bandarenka, H. Hansen, J. Rossmeisl, and I.E.L. Stephens Elucidating the activity of stepped Pt single crystals for oxygen reduction Phys. Chem. Chem. Phys. 16 2014 13625 13629
76. L. Deng, W. Hu, H. Deng, and S. Xiao Surface segregation and structural features of bimetallic Au-Pt nanoparticles J. Phys. Chem. C 114 2010 11026 11032
77. S. Yamakawa, R. Asahi, and T. Koyama Surface segregations in platinum-based alloy nanoparticles Surf. Sci. 622 2014 65 70
78. J. Zhang, K. Sasaki, and R.R. Adzic Stabilization of platinum oxygen-reduction electrocatalysts using gold clusters Science 315 2007 220 222
79. K. Sasaki, H. Naohara, Y. Choi, Y. Cai, W.-F. Chen, P. Liu, and et al. Highly stable Pt monolayer on PdAu nanoparticle electrocatalysts for the oxygen reduction reaction Nat. Commun. 3 2012 1115