Underpotential deposition of hydrogen on Pt(111): A combined direct molecular dynamics/density functional theory study

Molecular Simulation

Volumn 34, Issue 10-15, 2008, Pages 1065-1072

  Mateo, Juan J ^a   Tryk, Donald A ^a   Cabrera, Carlos R ^a   Ishikawa, Yasuyuki ^a  

^a UNIVERSITY OF PUERTO RICO   (Puerto Rico)

Author keywords

Direct molecular dynamics; Electro oxidation; Hydrogen; Underpotential deposition of hydrogen

Indexed keywords

ATOMIC PHYSICS; ATOMS; BRIDGES; CHEMICAL OXYGEN DEMAND; DYNAMICS; HYDRATES; HYDROGEN; MOLECULAR DYNAMICS; OXIDATION; PLATINUM; QUANTUM CHEMISTRY; SURFACE STRUCTURE; TWO DIMENSIONAL;

DIRECT MOLECULAR DYNAMICS; ELECTRO-OXIDATION; FUNCTIONAL THEORIES; H2 OXIDATIONS; HEYROVSKY; HONEYCOMB NETWORKS; HYDROGEN ATOMS; MOLECULAR HYDROGENS; PT(111); SUBMONOLAYER COVERAGES; UNDERPOTENTIAL DEPOSITION OF HYDROGEN; UNDERPOTENTIAL DEPOSITION OF HYDROGENS; UNDERPOTENTIAL DEPOSITIONS; WATER INTERFACES;

NONMETALS;

EID: 56749105577     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020802178591     Document Type: Article

References (59)

1. W. Vielstich, A. Lamm, and H.A. Gasteiger (eds), Handbook of Fuel Cells, Vol. 2, Wiley, New York, 2003.
2. F.T. Wagner and P.N. Ross, Long-range structural effects in the anomalous voltammetry on ultra-high vacuum prepared Pt(111), J. Electroanal. Chem. 250 (1988), pp. 301-320.
3. A.V. Tripkovic and R.R. Adzic, Hydrogen electrosorption of single-crystal platinum stepped surfaces and the effects of oxide formation, J. Electroanal. Chem. 205 (1986), pp. 335-342.
4. D. Armand and J. Clavilier, Quantitative analysis of the distribution of the hydrogen adsorption states at platinum surfaces: Part I. Application to Pt(100) in sulphuric acid medium, J. Electroanal. Chem. 225 (1987), pp. 205-214.
5. K. Seto, A. Iannelli, B. Love, and J. Lipkowski, The influence o surface crystallography on the rate of hydrogen evolution at Pt electrodes, J. Electroanal. Chem. 226 (1987), pp. 351-360.
6. R.J. Nichols and A. Bewick, Spectroscopic identification of the adsorbed intermediate in hydrogen evolution on platinum, J. Electroanal. Chem. 243 (1988), pp. 445-453.
7. M. Wasberg, L. Palaikis, S. Wallen, M. Kararath, and A. Wieckowski, Leed/auger verification of the in situ method of preparation of Pt(111) single crystal electrodes, J. Electroanal. Chem. 256 (1988), pp. 51-63.
8. J. Clavilier, K.E. Actii, M. Petit, A. Rodes, and M.A. Zamakhchari, Electrochemical monitoring of the thermal reordering of platinum single-crystal surfaces after metallographic polishing from the early stage to the equilibrium surfaces, J. Electroanal. Chem. 295 (1990), pp. 333-356.
9. N.S. Marinkovic, N.M. Markovic, and R.R. Adzic, Hydrogen adsorption on single-crystal platinum electrodes in alkaline solutions, J. Electroanal. Chem. 330 (1992), pp. 433-452.
10. 2, and the role of chemisorbed H, Electrochim. Acta 47 (2002), pp. 3571 -3594.
11. M. Baldauf and D.M. Kolb, A hydrogen adsorption and absorption study with ultrathin Pd overlayers on Au(111) and Au(100), Electrochim. Acta 38 (1993), pp. 2145-2153.
12. R. Gomez, A. Fernandez-Vega, J.M. Feliu, and A. Aldaz, Hydrogen evolution on platinum single crystal surfaces: effects of irreversibly adsorbed bismuth and antimony on hydrogen adsorption and evolution on platinum (100), J. Phys. Chem. 97 (1993), pp. 4769-4776.
13. J.M. Feliu, J.M. Orts, R. Gomez, A. Aldaz, and J. Clavilier, New information on the unusual adsorption states of Pt(111) in sulphuric acid solutions from potentiostatic adsorbate replacement bv CO, J. Electroanal. Chem. 372 (1994), pp. 265-268.
14. A. Peremans and A. Tadjeddine, Electrochemical deposition of hydrogen on platinum single crystals studied by infrared-visible sum-frequency generation. J. Chem. Phys. 103 (1995), pp. 7197-7203.
15. J.J.T.T. Vermeijlen, L.J.J. Janssen, and G.J. Visser, Mechanism of hydrogen oxidation on a platinum-loaded gas diffusion electrode, J. Appl. Eleetrochem, 27 (1997), pp. 497-506.
16. N.M. Markovic, B.N. Grgur, and P.N. Ross, Temperature-dependent hydrogen electrochemistry on platinum low-index single-crystal surfaces in acid solutions, J. Phys. Chem. B 101 (1997), pp. 5405-5413.
17. A. Zolfaghari, M. Chayer, and G. Jerkiewicz, Energetics of the underpotential deposition of hydrogen on platinum electrodes, J. Electrochem. Soc. 144 (1997), pp. 3034-3041.
18. 2 evolution to the structure of single-crystal Pt surfaces, and the relation between opd and upd H, J. Electroanal. Chem. 446 (1998), pp. 125-138.
19. N.M. Markovic, 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), pp. 8568-8577.
20. M.R. Gennero de Chialvo and A.C. Chialvo, The Tafel-Heyrovsky route in the kinetic mechanism of the hydrogen evolution reaction, Electrochem. Commun. 1 (1999), pp. 379-382.
21. B. Ren, X. Xu, X.Q. Li, W.B. Cai, and Z.Q. Tian, Extending surface Raman spectroscopic studies to transition metals for practical applications: II. Hydrogen adsorption at platinum electrodes, Surf. Sci. 427-428 (1999), pp. 157-161.
22. E. Lamy-Pitara, S. El Mouahid, and J. Barbier, Effect of anions on catalytic and electrocatalytic hydrogenations and on the electro-catalytic oxidation and evolution of hydrogen on platinum, Electrochim. Acta 45 (2000), pp. 4299-4308.
23. 2 evolution kinetics, Electrochim. Acta 45 (2000), pp. 4075-4083.
24. 2/CO oxidation mechanism on Pt/C, Ru/C and Pt-Ru/C electrocatalysts, J. Appl. Electrochem. 31 (2001), pp. 325-334.
25. M.C. Tavares, S.A.S. Machado, and L.H. Mazo, Study of hydrogen evolution reaction in acid medium on Pt microelectrodes, Electrochim. Acta 46 (2001), 4359.
26. H. Kita, Horiuti's generalized rate expression and hydrogen electrode reaction, J. Mol. Catal. A; Chemical 199 (2003), pp. 161-174.
27. J. Solla-Gullon, F.J. Vidal-Iglesias, P. Rodriguez, E. Herrero, J.M. Feliu, J. Clavilier, and A. Aldaz, Jn situ surface characterization of preferentially oriented platinum nanoparticles by using electrochemical structure sensitive adsoqnion reactions, J. Phys. Chem. B 108 (2004), pp. 13573-13575.
28. K. Kunimatsu, H. Uchida, M. Osawa, and M. Watanabe, In situ infrared spectroscopic and electrochemical study of hydrogen electro-oxidation on Pt electrode in sulfuric acid, J. Electroanal. Chem. 587 (2006), pp. 299-307.
29. J.X. Wang, T.E. Springer, and R.R. Adzic, Dual-pathway kinetic-equation for the hydrogen oxidation reaction on Pt electrodes. J. Eleetrochem. Soc. 153 (2006), pp. A1732-A1740.
30. 2 oxidation on Pt( 100) from potential-dependent activation energies. J. Phys. Chem. B 108 (2004), pp. 19917-19920.
31. - = Pt-H: activation energy-based symmetry factors in the Marcus normal and inverted regions, J. Phys. Chem. B 107 (2003), pp. 4618-4623.
32. 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. Amer. Chem. Soc. 121 (1999), pp. 11855-11863.
33. M. Aryanpour, V. Rai, and H. Pitsch, Convergent iterative constrained variation algorithm for calculation of electron-transfer transition states, J. Eleetrochem. Soc. 153 (2006), pp. E52-E57.
34. J.-S. Filhol and M. Neurock, Elucidation of the electrochemical activation of water over Pd by first principles, Angew. Chem. Int. Ed. 45 (2006), pp. 402-406.
35. A. Perez, M.J. Vilkas, C.R. Cabrera, and Y. Ishikawa, Density functional theory study of water activation and COads + OHads reaction on pure platinum and bimetallic platinum/ruthenium nanoclusters, J. Phys. Chem. B 109 (2005), pp. 23571-23578.
36. M.T.M. Koper and G. A. Voth, A three-dimensional potential energy surface fordissociative adsorption and associative desorption at metal electrodes, J. Chem. Phys. 109 (1998), pp. 1991-2001.
37. D. Dominguez-Ariza, C. Hartnig, C. Sousa, and F. Illas, Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments, J. Chem. Phys. 121 (2004), pp. 1066-1073.
38. C. Hartnig and M.T.M. Koper, Solvent reorganization in electron and ion transfer reactions near a smooth electrified surface: a molecular dynamics study, J. Am. Chem. Soc. 125 (2003), pp. 9840-9845.
39. 2 on Pt(111) surfaces: results of an ab initio MD study, J. Phys. Chem. B 108 (2004), pp. 4376-4384.
40. C. Hartnig and E. Spohr, The role of water in the initial steps of methanol oxidation on Pt(111), Chem. Phys. 319 (2005), pp. 185-191.
41. S.K. Desai andM. Neurock, First-principles study of the role of solvent in the dissociation of water over a Pt-Ru alloy, Phys. Rev. B 68 (2003), 075420.
42. J.X. Wang, T.E. Springer, P. Liu, M. Shao, and R.R. Adzic, Hydrogen oxidation reaction on Pt in acidic media: adsorption isotherm and activation free energies, J, Phys. Chem. C 111 (2007), pp. 12425-12433.
43. K. Kunimatsu, T. Senzaki, G. Samjeske, M. Tsushima, and M. Osawa, Hydrogen adsorption and hydrogen evolution reaction on a poly crystalline Pt electrode studied by surface-enhanced infrared absorption spectroscopy, Electrochim. Acta 52 (2007), pp. 5715-5724.
44. Y. lshikawa, J.J. Mateo, D.A. Tryk, and C.R. Cabrera, Direct molecular dynamics and density-functional theoretical study of the electrochemical hydrogen oxidation reaction and underpotential deposition of H on Pt(111), J. Electroanal. Chem. 607 (2007), pp. 37-46.
45. T. Tkegami, N. Kurita, H. Sekino, and Y. lshikawa, Mechanism of cis-to-trans isomerization of azobenzene: direct MD study, J. Phys. Chem. A 107 (2003), pp. 4555-4562.
46. H. Sellers, E.M. Pattrito, and P. Paredes-Olivera, Adsorption of sulfate, bisulfate and sulfuric acid on silver surfaces: a theoretical study, Surf. Sci. 418 (1998), pp. 376-394.
47. 2 adsorption on Pt powder, J. Catal. 176 (1998), pp. 405-414.
48. G.W. Watson, R.P.K. Wells, D.J. Willock, and G.J. Hutchings, A comparison of the adsorption and diffusion of hydrogen on the [111] surfaces of Ni, Pd, and Pt from density functional theory calculations, J. Phys. Chem. B 105 (2001 ), pp. 4889-4894.
49. J. Greeley and M. Mavrikakis, Surface and subsurface hydrogen: adsorption properties on transition metals and near-surface alloys, J. Phys. Chem. B 109 (2005), pp. 3460-3471.
50. (a) B. Delley, An all-electron numerical method for solving the local density functional for polyatomic molecules, J. Chem. Phys. 92 ( 1990), pp. 508-517;
51. 3 approach, J. Chem. Phys. 113 (2000), pp. 7756-7764.
52. J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996), pp. 3865-3868.
53. D. Marx, M.E. Tuckerman, J. Hutter, and M. Parrinello, The nature of the hydrated excess proton in water. Nature 397 (1999), pp. 601-604.
54. K. Christmann, Interaction of hydrogen with solid surfaces. Surf. Sci. Rep. 9 (1988), pp. 1-163.
55. E. Skúlason, G.S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley, H. Jónsson, and J.K. Nørskov, Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double laver on the Pt(111) electrode, Phys. Chem. Chem. Phys. 9 (2007), pp. 3241-3250.
56. J.J. Mateo and Y. lshikawa, to be published.
57. W. Ho, R.F. Willis, and E.W. Plummer, Observation of nondipole electron impact vibrational excitations: H on W (100), Phys. Rev. Lett. 40 (1978), pp. 1463-1466.
58. A. Lasia, Modeling of hydrogen upd isotherms, J. Electroanal. Chem. 562(2004), pp. 23-31.
59. M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji, Electrode dynamics from first principles, J. Phys. Soc. Jpn. 77 (2008), 024802.