DFT calculations on H, OH and O adsorbate formations on Pt(111) and Pt(332) electrodes

Journal of Electroanalytical Chemistry

Volumn 716, Issue , 2014, Pages 31-44

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

^a Rd Management Section   (Japan)

Author keywords

(110) Step; 1 Dimensional water chain; Density functional theory; Modified Poisson Boltzmann theory; Platinum electrode; Reversible potential

Indexed keywords

ADSORBATES; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD EFFECTS; ELECTROCHEMISTRY; ELECTRODES; ELECTROOSMOSIS;

(110)-STEP; PLATINUM ELECTRODES; POISSON-BOLTZMANN THEORY; REVERSIBLE POTENTIAL; WATER CHAINS;

PLATINUM;

EID: 84962360252     PISSN: 15726657     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jelechem.2013.09.031     Document Type: Article

References (143)

1. L.J. Bregoli Electrochim. Acta 23 1978 489
2. M.L. Sattler, and P.N. Ross Ultramicroscopy 20 1986 21
3. H.A. Gasteiger, S.S. Kocha, B. Sompalli, and F.T. Wagner Appl. Catal. B: Environ. 56 2005 9
4. J. Greeley, J. Rossmeisl, A. Hellman, and J.K. Nørskov Z. Phys. Chem. 221 2007 1209
5. G.A. Tritsaris, J. Greeley, J. Rossmeisl, and J.K. Nørskov Catal. Lett. 141 2011 909
6. M. Shao, A. Peles, and K. Shoemaker Nano Lett. 11 2011 3714
7. F.J. Perez-Alonso, D.N. McCarthy, A. Nierhoff, P. Hernandez-Fernandez, C. Strebel, I.E.L. Stephens, J.H. Nielsen, and I. Chorkendorff Angew. Chem. Int. Ed. 51 2012 4641
8. M.D. Maciá, J.M. Campiña, E. Herrero, and J.M. Feliu J. Electroanal. Chem. 564 2004 141
9. A. Kuzume, E. Herrero, and J.M. Feliu J. Electroanal. Chem. 599 2007 333
10. M.T.M. Koper Faraday Discuss. 140 2008 11
11. M.J.T.C. van der Niet, N. Garcia-Araez, J. Hernández, J.M. Feliu, and M.T.M. Koper Catal. Today 202 2013 105
12. M.J.T.C. van der Niet, A. den Dunnen, L.B.F. Juurlink, and M.T.M. Koper J. Chem. Phys. 132 2010 174705
13. C. Stoffelsma, P. Rodriguez, G. Garcia, N. Garcia-Araez, D. Strmcnik, N.M. Marković, and M.T.M. Koper J. Am. Chem. Soc. 132 2010 16127
14. N.P. Lebedeva, M.T.M. Koper, J.M. Feliu, and R.A. van Santen J. Phys. Chem. B 106 2002 12938
15. T.H.M. Housmans, C.G.M. Hermse, and M.T.M. Koper J. Electroanal. Chem. 607 2007 69
16. M.J.T.C. van der Niet, A. den Dunnen, L.B.F. Juurlink, and M.T.M. Koper Angew. Chem. Int. Ed. 49 2010 6572
17. A.B. Anderson, and T.V. Albu J. Am. Chem. Soc. 121 1999 11855
18. A.Y. Lozovoi, A. Alavi, J. Kohanoff, and R.M. Lynden-Bell J. Chem. Phys. 115 2001 1661
19. C.D. Taylor, S.A. Wasileski, J.-S. Filhol, and M. Neurock Phys. Rev. B 73 2006 165402
20. M. Otani, and O. Sugino Phys. Rev. B 73 2006 115407
21. E. Skúlason, G.S. Karlberg, J. Rossmeisl, T. Bligaard, J. Greeley, H. Jónsson, and J.K. Nørskov Phys. Chem. Chem. Phys. 9 2007 3241
22. Y. Ishikawa, J.J. Mateo, D.A. Tryk, and C.R. Cabrera J. Electroanal. Chem. 607 2007 37
23. R. Jinnouchi, and A.B. Anderson Phys. Rev. B 77 2008 245417
24. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
25. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
26. A.B. Anderson, and T.V. Albu J. Electrochem. Soc. 147 2000 4229
27. A.B. Anderson, N.M. Neshev, R.A. Sidik, and P. Shiller Electrochim. Acta 47 2002 2999
28. A.B. Anderson, R.A. Sidik, J. Narayanasamy, and P. Shiller J. Phys. Chem. B 107 2003 4618
29. J. Roques, and A.B. Anderson J. Electrochem. Soc. 151 2004 E85
30. J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and H. Jónsson J. Phys. Chem. B 108 2004 17886
31. J.K. Nørskov, T. Bligaard, A. Logadottir, J.R. Kitchin, J.G. Chen, S. Pandelov, and U. Stimming J. Electrochem. Soc. 152 2005 J23
32. J. Rossmeisl, J.K. Nørskov, C.D. Taylor, M.J. Janik, and M. Neurock J. Phys. Chem. B 110 2006 21833
33. C.D. Taylor, R.G. Kelly, and M. Neurock J. Electrochem. Soc. 154 2007 F217
34. G.S. Karlberg, T.F. Jaramillo, E. Skúlason, J. Rossmeisl, T. Bligaard, and J.K. Nørskov Phys. Rev. Lett. 99 2007 126101
35. R. Jinnouchi, and A.B. Anderson J. Phys. Chem. C 112 2008 8747
36. V. Tripković, E. Skúlason, S. Siahrostami, J.K. Nørskov, and J. Rossmeisl Electrochim. Acta 55 2010 7975
37. A.B. Bondarenko, I.E.L. Stephens, H.A. Hansen, F.J. Pérez-Alonso, V. Tripkovic, T.P. Johansson, J. Rossmeisl, J.K. Nørskov, and I. Chorkendorff Langmuir 27 2011 2058
38. R. Jinnouchi, K. Kodama, T. Hatanaka, and Y. Morimoto Phys. Chem. Chem. Phys. 13 2012 21070
39. R. Jinnouchi, T. Hatanaka, Y. Morimoto, and M. Osawa Phys. Chem. Chem. Phys. 14 2012 3208
40. E.F. Holby, J. Greeley, and D. Morgan J. Phys. Chem. C 116 2012 9942
41. N.M. Marković, T.J. Schmidt, B.N. Grgur, H.A. Gasteiger, R.J. Behm, and P.N. Ross J. Phys. Chem. B 103 1999 8568
42. R. Gómez, J.M. Orts, B. Álvarez-Ruiz, and J.M. Feliu J. Phys. Chem. B 108 2004 228
43. V. Climent, R. Gómez, J.M. Orts, and J.M. Feliu J. Phys. Chem. B 110 2006 11344
44. V.R. Stamenkovic, B. Fowler, B.S. Mun, G. Wang, P.N. Ross, C.A. Lucas, and N.M. Marković Science 315 2007 493
45. N. Garcia-Araez J. Phys. Chem. C 115 2011 501
46. A.M. Gómez-Maŕin, J. Clavilier, and J.M. Feliu J. Electroanal. Chem. 2012 (available online)
47. T. Vehviläinen, P. Salo, T. Ala-Nissila, and S.C. Ying Phys. Rev. B 80 2009 035403
48. A. Pachenko, M.T.M. Koper, T.E. Shubina, S.J. Mitchell, and E. Roduner J. Electrochem. Soc. 151 2004 A2016
49. S. Trasatti Electrochim. Acta 36 1991 1657
50. J.O.M. Bockris, and S.U.M. Khan Surface Electrochemistry: A Molecular Level Approach 1993 Prenum Press New York
51. W. Schmickler, and E. Santos Interfacial Electrochemistry second ed. 1996 Springer
52. O. Stern Z. Electrochem. 30 1924 508
53. G. Gouy J. Phys. 9 1910 457
54. D.L. Chapman Philos. Mag. 25 1913 475
55. S.A. Wasileski, M.J. Weaver, and M.T.M. Koper J. Phys. Chem. B 105 2001 3518
56. M.J. Weaver Appl. Surf. Sci. 67 1993 147
57. M. Sprik, and G. Ciccoti J. Chem. Phys. 109 1998 7737
58. N. Bonnet, T. Morishita, O. Sugino, and M. Otani Phys. Rev. Lett. 109 2012 266101
59. M. Born, and J.R. Oppenheimer Ann. Phys. 84 1927 457
60. J.I. Steinfeld, J.S. Francisco, and W.L. Hase Chemical Kinetics and Dynamics 1989 Prentice Hall Englewood Cliffs, NJ
61. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
62. A. Szabo, and N. Ostlund Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory 1996 Dover
63. S. Miertuš, E. Scrocco, and J. Tomasi Chem. Phys. 55 1981 117
64. C.J. Cramer, and D.G. Truhlar J. Am. Chem. Soc. 113 1991 8305
65. M. Cossi, V. Barone, R. Cammi, and J. Tomasi Chem. Phys. Lett. 327 1996 255
66. A. Klamt, and G. Schüürmann J. Chem. Soc. Perkin Trans. 2 1993 799
67. J.-L. Fattebert, and F. Gygi J. Comput. Chem. 23 2002 662
68. J.-L. Fattebert, and F. Gygi Int. J. Quant. Chem. 93 2003 139
69. D.A. Scherlis, J.-L. Fattebert, G. Gygi, M. Cococcioni, and N. Marzari J. Chem. Phys. 124 2006 074103
70. V.M. Sánchez, M. Sued, and D.A. Scherlis J. Chem. Phys. 131 2009 174108
71. Y.-H. Fang, G.-F. Wei, and Z.-P. Liu Catal. Today 202 2013 98
72. J. Chandrasekhar, and W.L. Jorgensen J. Am. Chem. Soc. 107 1985 2974
73. A. Kovalenko, and F. Hirata J. Chem. Phys. 110 1999 10095
74. N.D. Mermin Phys. Rev. 137 1965 A1441
75. R.G. Parr, and W.T. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford Univ. Press New York
76. R.A. van Santen, and H.J.W. Niemantsverdriet Chemical Kinetics and Catalysis (Fundamental and Applied Catalysis) 1995 Plenum New York
77. P. Debye, and E. Hückel Phys. Z. 24 1923 185
78. I. Tavernelli, R. Vuilleumier, and M. Sprik Phys. Rev. Lett. 88 2002 213002
79. I. Borukhov, D. Andelman, and H. Orland Phys. Rev. Lett. 79 1997 435
80. I. Borukhov, D. Andelman, and H. Orland Electrochim. Acta 46 2000 221
81. T. Jacob J. Electroanal. Chem. 607 2007 158
82. R. Jinnouchi, E. Toyoda, T. Hatanaka, and Y. Morimoto J. Phys. Chem. C 114 2010 17557
83. J.S. Hummelshøj, J. Blomqvist, S. Datta, T. Vegge, J. Rossmeisl, K.S. Thygesen, A.C. Luntz, K.W. Jacobsen, and J.K. Nørskov J. Chem. Phys. 132 2010 071101
84. J. Rossmeisl, P. Ferrin, G.A. Tritsaris, A.U. Nilekar, S. Koh, S.E. Bae, S.R. Brankovic, P. Strasser, and M. Mavrikakis Energy Environ. Sci. 5 2012 8335
85. Á. Valdés, J. Brillet, M. Grätzel, H. Gudmundsdóttir, H.A. Hansen, H. Jónsson, P. Klüpfel, G.-J. Kroes, F.L. Formal, I.C. Man, R.S. Martins, J.K. Nørskov, J. Rossmeisl, K. Sivula, A. Vojvodic, and M. Zäch Phys. Chem. Chem. Phys. 14 2012 49
86. D.L. Doering, and T.E. Madey Surf. Sci. 123 1982 305
87. H. Ogasawara, B. Brena, D. Nordlund, M. Nyberg, A. Pelmenschikov, L.G.M. Pettersson, and A. Nilsson Phys. Rev. Lett. 89 2002 276102
88. A. Michaelides, A. Alavi, and D.A. King Phys. Rev. B 69 2004 113404
89. C. Clay, S. Haq, and A. Hodgson Phys. Rev. Lett. 92 2004 046102
90. G.S. Karlberg, and G. Wahnström Phys. Rev. Lett. 92 2004 136103
91. G.S. Karlberg, and G. Wahnström J. Chem. Phys. 122 2005 194705
92. M.D. Tissandier, K.A. Cowen, W.Y. Feng, E. Gundlach, M.H. Cohen, A.D. Earhart, J.V. Coe, and T.R. Tuttle Jr. J. Phys. Chem. A 102 1998 7787
93. G.J. Tawa, I.A. Topol, S.K. Burt, R.A. Caldwell, and A.A. Rashin J. Chem. Phys. 109 1998 4852
94. C.P. Kelley, C.J. Cramer, and D.G. Truhlar J. Phys. Chem. B 110 2006 16066
95. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
96. S.G. Louie, S. Froyen, and M.L. Cohen Phys. Rev. B 26 1982 1738
97. B. Hammer, L.B. Hansen, and J.K. Nørskov Phys. Rev. B 59 1999 7413
98. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
99. J.D. Pack, and H.J. Monkhorst Phys. Rev. B 13 1976 5188
100. C.-L. Fu, and K.-M. Ho Phys. Rev. B 28 1983 5480
101. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, and R.M. Wentzcovitch J. Phys. Condens. Matter 21 2009 295502
102. D. Vanderbilt Phys. Rev. B 41 1990 7892
103. G.W. Watson, R.P.K. Wells, D.J. Willock, and G.J. Hutchings Chem. Commn. 2000 705
104. I. Hamada, and Y. Morikawa J. Phys. Chem. C 112 2008 10889
105. D.C. Ford, Y. Xu, and M. Mavrikakis Surf. Sci. 587 2005 159
106. A.U. Nilekar, and M. Mavrikakis Surf. Sci. 602 2008 L89
107. A. Michaelides, and P. Hu J. Am. Chem. Soc. 123 2001 4235
108. S.R. Calvo, and P.B. Balbuena Surf. Sci. 601 2007 4786
109. B.C. Han, C.R. Miranda, and G. Ceder Phys. Rev. B 77 2008 075410
110. K. Christmann, G. Ertl, and T. Pignet Surf. Sci. 54 1976 365
111. R.W. McCabe, and L.D. Schmidt Surf. Sci. 65 1977 189
112. P.R. Norton, J.A. Davies, and T.E. Jackman Surf. Sci. 121 1982 103
113. S.C. Gebhard, and B.E. Koel J. Phys. Chem. 96 1992 7056
114. P. Samson, A. Nesbitt, B.E. Koel, and A. Hodgson J. Chem. Phys. 109 1998 3255
115. C.E. Mooney, L.C. Anderson, and J.H. Lunsford J. Phys. Chem. 97 1993 2505
116. Y.Y. Yeo, L. Vattuone, and D.A. King J. Chem. Phys. 106 1997 392
117. M. Mavrikakis, B. Hammer, and J.K. Nørskov Phys. Rev. Lett. 81 1998 2819
118. P.J. Feibelman Phys. Rev. B 52 1995 16845
119. G.E. Ramirez-Caballero, and P.B. Balbuena J. Phys. Chem. C 113 2009 7851
120. S. Meng, E.G. Wang, and S. Gao Phys. Rev. B 69 2004 195404
121. P. Vassilev, R.A. van Santen, and M.T.M. Koper J. Chem. Phys. 122 2005 054701
122. L. Árnadóttir, E.M. Stuve, and H. Jónsson Surf. Sci. 604 2010 1978
123. A.A. Phatak, W.N. Delgass, F.H. Ribeiro, and W.F. Schneider J. Phys. Chem. C 113 2009 7269
124. M. Morgenstern, T. Michely, and G. Comsa Phys. Rev. Lett. 77 1996 703
125. M. Nakamura, N. Sato, N. Hoshi, J.M. Soon, and O. Sakata J. Phys. Chem. C 113 2009 4538
126. A. Picolin, C. Busse, A. Redinger, M. Morgenstern, and T. Michely J. Phys. Chem. C 113 2009 691
127. R. Guidelli, and W. Schmickler Electrochim. Acta 45 2000 2317
128. M. Osawa, M. Tsushima, H. Mogami, G. Samjeské, and A. Yamakata J. Phys. Chem. C 112 2008 4248
129. N. Garcia-Araez, V. Climent, and J. Feliu J. Phys. Chem. C 113 2009 9290
130. A. Roudgar, and A. Gro Chem. Phys. Lett. 409 2005 157
131. J. Clavilier, R. Albalat, R. Gómez, J.M. Ortz, J.M. Feliu, and A. Aldaz J. Electroanal. Chem. 330 1992 489
132. A. Cuesta Surf. Sci. 572 2004 11
133. A. Climent, G.A. Attard, and J.M. Feliu J. Electroanal. Chem. 532 2002 67
134. G.A. Attard, O. Hazzazi, P.B. Wells, V. Climent, E. Herrero, and J.M. Feliu J. Electroanal. Cham. 568 2004 329
135. A. den Dunnen, M.J.T.C. van der Niet, M.T.M. Koper, and L.B.F. Juurlink J. Phys. Chem. C 116 2012 18706
136. A. Björling, E. Herrero, and J.M. Feliu J. Phys. Chem. C 115 2011 15509
137. M. Tomonari, and O. Sugino Chem. Phys. Lett. 437 2007 170
138. R. Jinnouchi, T. Hatanaka, Y. Morimoto, and M. Osawa Electrochim. Acta 101 2013 254
139. M.T.M. Koper, and J.J. Lukkien J. Electroanal. Chem. 485 2000 161
140. J.G. Wang, W.X. Li, M. Borg, J. Gustafson, A. Mikkelsen, T.M. Pedersen, E. Lundgren, J. Weissenrieder, J. Klikovits, M. Schmid, B. Hammer, and J.N. Anderson Phys. Rev. Lett. 95 2005 256102
141. S.P. Devarajan, J.A. Hinojosa Jr., and J.F. Weaver Surf. Sci. 602 2008 3116
142. J.M. Hawkins, J.F. Weaver, and A. Asthagiri Phys. Rev. B 79 2009 125434
143. I.E.L. Stephens, A.S. Bondarenko, U. Grønbjerg, J. Rossmeisl, and I. Chorkendorff Energy Environ. Sci. 5 2012 6744