Interplay between reaction mechanism and hydroxyl species for water formation on Pt(111)

ACS Catalysis

Volumn 5, Issue 2, 2015, Pages 1068-1077

  Ferreira De Morais, Rodrigo ^a,b   Franco, Alejandro A ^c,d,e   Sautet, Philippe ^a   Loffreda, David ^a  

^a UNIVERSITÉ DE LYON   (France)

^b CEA GRENOBLE   (France)

^c UNIVERSITÉ DE PICARDIE JULES VERNE   (France)

^d Réseau sur le Stockage Electrochimique de l'Energie RS2E FR CNRS 3459   (France)

^e ALISTORE ERI   (France)

Author keywords

activation energy; catalytic water formation; coverage effect; density functional theory; free energy; hydrogen peroxide; hydroxyl; platinum

Indexed keywords

ACTIVATION ENERGY; CATALYST ACTIVITY; CATALYST SELECTIVITY; CATALYSTS; DISSOCIATION; ELECTRIC FIELDS; ELECTROLYTES; FREE ENERGY; FUEL CELLS; GIBBS FREE ENERGY; HYDROGEN; HYDROGEN PEROXIDE; MOLECULAR OXYGEN; OXIDATION; OXYGEN; PEROXIDES; PLATINUM; POLYELECTROLYTES; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC); REACTION INTERMEDIATES; SOLID ELECTROLYTES;

AQUEOUS ELECTROLYTE; CATALYTIC ACTIVE SITES; COVERAGE EFFECT; FREE-ENERGY DIAGRAMS; HYDROXYL; PEROXIDE FORMATIONS; THEORETICAL APPROACH; WATER FORMATION;

DENSITY FUNCTIONAL THEORY;

EID: 84923092473     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs5012525     Document Type: Article

References (60)

1. Franco, A. A. In Polymer electrolyte membrane and direct methanol fuel cell technology (PEMFCs and DMFCs)-Vol. 1: Fundamentals and performance; Hartnig, C., Roth, C., Eds.; Woodhead-Elsevier: Cambridge, U.K., 2012.
2. Stamenkovic, V.; Schmidt, T. J.; Ross, P. N.; Markovic, N. M. J. Phys. Chem. B 2002, 106, 11970-11979 10.1021/jp021182h
3. Stamenkovic, V. R.; Mun, B. S.; Mayrhofer, K. J. J.; Ross, P. N.; Markovic, N. M. J. Am. Chem. Soc. 2006, 128, 8813-8819 10.1021/ja0600476
4. Stamenkovic, V. R.; Fowler, B.; Mun, B. S.; Wang, G.; Ross, P. N.; Lucas, C. A.; Markovic, N. M. Science 2007, 315, 493-497 10.1126/science.1135941
5. Alayoglu, S.; Nilekar, A. U.; Mavrikakis, M.; Eichhorn, B. Nat. Mater. 2008, 7, 333-338 10.1038/nmat2156
6. Wang, J. X.; Inada, H.; Wu, L.; Zhu, Y.; Choi, Y.; Liu, P.; Zhou, W.-P.; Adzic, R. R. J. Am. Chem. Soc. 2009, 131, 17298-17302 10.1021/ja9067645
7. Albu, T.; Mikel, S. Electrochim. Acta 2002, 52, 3149-3159 10.1016/j.electacta.2006.09.057
8. Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jónsson, H. J. Phys. Chem. B 2004, 108, 17886-17892 10.1021/jp047349j
9. Wang, Y.; Balbuena, P. B. J. Phys. Chem. B 2004, 108, 4376-4384 10.1021/jp037323c
10. Filhol, J.-S.; Neurock, M. Angew. Chem., Int. Ed. 2006, 45, 402-406 10.1002/anie.200502540
11. Karlberg, G. S.; Rossmeisl, J.; Nørskov, J. K. Phys. Chem. Chem. Phys. 2007, 9, 5158-5161 10.1039/b705938h
12. Otani, M.; Hamada, I.; Sugino, O.; Morikawa, Y.; Okamotode, Y.; Ikeshoji, T. Phys. Chem. Chem. Phys. 2008, 10, 3609-3612 10.1039/b803541e
13. Ou, L.; Yang, F.; Liu, Y.; Chen, S. J. Phys. Chem. C 2009, 113, 20657-20665 10.1021/jp9059505
14. Tripkovic, V.; Skúlasona, E.; Siahrostamia, S.; Nørskov, J. K.; Rossmeisl, J. Electrochim. Acta 2010, 55, 7975-7981 10.1016/j.electacta.2010.02.056
15. Sha, Y.; Yu, T. H.; Liu, Y.; Merinov, B. V.; Goddard, W. A. J. Phys. Chem. Lett. 2010, 1, 856-861 10.1021/jz9003153
16. Skulason, E.; Tripkovic, V.; Björketun, M. E.; Gudmundsdottir, S.; Karlberg, G.; Rossmeisl, J.; Bligaard, T.; Jonsson, H.; Nørskov, J. K. J. Phys. Chem. C 2010, 114, 18182-18197 10.1021/jp1048887
17. de la Hoz, J. M. M.; Leon-Quintero, D. F.; Hirunsit, P.; Balbuena, P. B. Chem. Phys. Lett. 2010, 498, 328-333 10.1016/j.cplett.2010.08.083
18. Keith, J. A.; Jerkiewicz, G.; Jacob, T. ChemPhysChem 2010, 11, 2779-2794 10.1002/cphc.201000286
19. Callejas-Tovar, R.; Liao, W.; de la Hoz, J. M. M.; Balbuena, P. B. J. Phys. Chem. C 2011, 115, 4104-4113 10.1021/jp110436e
20. Sha, Y.; Yu, T. H.; Merinov, B. V.; Shirvanian, P.; W. A. Goddard, I. J. Phys. Chem. Lett. 2011, 2, 572-576 10.1021/jz101753e
21. Casalongue, H. S.; Kaya, S.; Viswanathan, V.; Miller, D. J.; Friebel, D.; Hansen, H. A.; Nørskov, J. K.; Nilsson, A.; Ogasawara, H. Nat. Commun. 2013, 4, 1-6 10.1038/ncomms3817
22. Bandarenka, A. S.; Hansen, H. A.; Rossmeisl, J.; Stephens, I. E. L. Phys. Chem. Chem. Phys. 2014, 16, 13625-13629 10.1039/c4cp00260a
23. Hansen, H. A.; Viswanathan, V.; Nørskov, J. K. J. Phys. Chem. C 2014, 118, 6706-6718 10.1021/jp4100608
24. Xie, T.; Hayden, C. A. Polymer 2007, 48, 5497-5506 10.1016/j.polymer.2007.07.043
25. Mittal, V. O.; Kunz, H. R.; Fenton, J. M. J. Electrochem. Soc. 2007, 154, B652-B656 10.1149/1.2734869
26. Coulon, R.; Bessler, W. G.; Franco, A. A. ECS Trans. 2010, 25, 259-273 10.1149/1.3414024
27. Trogadas, P.; Fuller, T. F. In Polymer Electrolyte Fuel Cells: Science, Applications and Challenges; Franco, A. A., Ed.; CRC Press/Taylor and Francis group: Boca Raton, FL, 2013.
28. Eichler, A.; Hafner, J. Phys. Rev. Lett. 1997, 79, 4481-4484 10.1103/PhysRevLett.79.4481
29. Michaelides, A.; Hu, P. J. Am. Chem. Soc. 2000, 122, 9866-9867 10.1021/ja0011919
30. Michaelides, A.; Hu, P. J. Am. Chem. Soc. 2001, 123, 4235-4242 10.1021/ja003576x
31. Michaelides, A.; Hu, P. J. Chem. Phys. 2001, 114, 513-519 10.1063/1.1328746
32. Gambardella, P.; Sljivancanin, Z.; Hammer, B.; Blanc, M.; Kuhnke, K.; Kern, K. Phys. Rev. Lett. 2001, 87, 056103-1,4 10.1103/PhysRevLett.87.056103
33. Kandoi, S.; Gokhale, A.; Grabow, L.; Dumesic, J.; Mavrikakis, M. Catal. Lett. 2004, 93, 93-100 10.1023/B:CATL.0000016955.66476.44
34. Qi, L.; Yu, J.; Li, J. J. Chem. Phys. 2006, 125, 054701 10.1063/1.2227388
35. Jacob, T.; Goddard, W. A. ChemPhysChem 2006, 7, 992-1005 10.1002/cphc.200500613
36. Ford, D. C.; Nilekar, A. U.; Xub, Y.; Mavrikakis, M. Surf. Sci. 2010, 604, 1565-1575 10.1016/j.susc.2010.05.026
37. Ohma, A.; Ichiya, T.; Fushinobu, K.; Okazaki, K. Surf. Sci. 2010, 604, 965-973 10.1016/j.susc.2010.02.031
38. Nilekar, A. U.; Mavrikakis, M. Surf. Sci. 2008, 602, L89-L94 10.1016/j.susc.2008.05.036
39. Eichler, A.; Mittendorfer, F.; Hafner, J. Phys. Rev. B 2000, 62, 4744-4755 10.1103/PhysRevB.62.4744
40. Gu, Z.; Balbuena, P. B. J. Phys. Chem. C 2007, 111, 9877-9883 10.1021/jp0711693
41. Pillay, D.; Johannes, M. Surf. Sci. 2008, 602, 2752-2757 10.1016/j.susc.2008.06.035
42. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561 10.1103/PhysRevB.47.558
43. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
44. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
45. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
46. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
47. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
48. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. J. Chem. Phys. 2000, 113, 9901-9904 10.1063/1.1329672
49. Sheppard, D.; Terrell, R.; Henkelman, G. J. Chem. Phys. 2008, 128, 134106 10.1063/1.2841941
50. P. Fleurat-Lessard; Dayal, P.;. Code freely available online: http://perso.ens-lyon.fr/paul.fleurat-lessard/ReactionPath.html.
51. Loffreda, D.; Jugnet, Y.; Delbecq, F.; Bertolini, J. C.; Sautet, P. J. Phys. Chem. B 2004, 108, 9085-9093 10.1021/jp037639k
52. Loffreda, D. Surf. Sci. 2006, 600, 2103-2112 10.1016/j.susc.2006.02.045
53. Xu, Y.; Ruban, A. V.; Mavrikakis, M. J. Am. Chem. Soc. 2004, 126, 4717-4725 10.1021/ja031701+
54. Hyman, M. P.; Medlin, J. W. J. Phys. Chem. B 2006, 110, 15338-15344 10.1021/jp061813y
55. Stipe, B. C.; Rezaei, M. A.; Ho, W.; Gao, S.; Persson, M.; Lundqvist, B. I. Phys. Rev. Lett. 1997, 78, 4410-4413 10.1103/PhysRevLett.78.4410
56. Nolan, P. D.; Lutz, B. R.; Tanaka, P. L.; Davis, J. E.; Mullins, C. B. J. Chem. Phys. 1999, 111, 3696-3704 10.1063/1.479649
57. Sethuramana, V.; Weidnera, J.; Haugb, A.; Pembertonb, M.; Protsailo, L. Electrochim. Acta 2009, 54, 5571-5582 10.1016/j.electacta.2009.04.062
58. Keith, J. A.; Jacob, T. Angew. Chem., Int. Ed. 2010, 49, 9521-9525 10.1002/anie.201004794
59. de Morais, R. F.; Sautet, P.; Loffreda, D.; Franco, A. A. Electrochim. Acta 2011, 56, 10842-10856 10.1016/j.electacta.2011.05.109
60. Eberle, D.; Horstmann, B. Electrochim. Acta 2014, 137, 714-720 10.1016/j.electacta.2014.05.144