Combined experiment and theory approach in surface chemistry: Stairway to heaven?

Surface Science

Volumn 640, Issue , 2015, Pages 165-180

  Exner, Kai S ^a   Heß, Franziska ^a   Over, Herbert ^a   Seitsonen, Ari Paavo ^b,c  

^a JUSTUS LIEBIG UNIVERSITY   (Germany)

^b UNIVERSITY OF ZURICH   (Switzerland)

^c ECOLE NORMALE SUPÉRIEURE   (France)

Author keywords

Density functional theory; Kinetic Monte Carlo; Model catalysis; Surface reaction; Surface structure; Theoretical electrochemistry

Indexed keywords

ALGORITHMS; ALKALI METALS; CATALYSIS; CATALYTIC OXIDATION; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTRODES; INTELLIGENT SYSTEMS; KINETICS; MONTE CARLO METHODS; REACTION KINETICS; RUTHENIUM; SPECTROSCOPIC ANALYSIS; SURFACE CHEMISTRY; SURFACE STRUCTURE;

CATALYTIC REACTION MECHANISM; CATALYTIC REACTION SYSTEM; DIFFRACTION TECHNIQUES; ELECTROCHEMICAL REACTIONS; KINETIC MONTE CARLO; KINETIC MONTE CARLO SIMULATION; MODEL CATALYSIS; SPECTROSCOPIC METHOD;

SURFACE REACTIONS;

EID: 84946496650     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2015.01.006     Document Type: Article

References (164)

1. K.J. Laidler Chemical Kinetics 1987 Harper & Row New York
2. G. Ertl, H. Knözinger, F. Schüth, and J. Weitkamp Handbook of Heterogeneous Catalysis 2008 Wiley New York
3. G. Ertl Angew. Chem. Int. Ed. 47 2008 3524
4. G.A. Somorjai, and Y. Li Proc. Natl. Acad. Sci. U. S. A. 108 2011 918
5. C.B. Duke, and E.W. Plummer Frontiers in Surface and Interface Science Surf. Sci. 500 Special Issue 2002
6. M. Gierer, and H. Over Z. Kristallogr. 214 1999 14
7. H.P. Bonzel, A.M. Bradshaw, and G. Ertl Physics and Chemistry of Alkali Metal Adsorption 1989 Elsevier Amsterdam
8. D. Jeon, T. Hashizume, T. Sakurai, and R.F. Willis Phys. Rev. Lett. 69 1992 1419
9. H. Over Chem. Rev. 112 2012 3356
10. H. Over, Y.D. Kim, A.P. Seitsonen, S. Wendt, E. Lundgren, M. Schmid, P. Varga, A. Morgante, and G. Ertl Science 287 2000 1474
11. B. Herd, M. Knapp, and H. Over J. Phys. Chem. C 116 2012 24649
12. B.E. Conway Prog. Surf. Sci. 49 1995 331
13. W. Vielstich, H.A. Gasteiger, and A. Lamm Handbook of fuel cells - fundamentals, technology, and applications Electrocatalysis vol. 2 2003 Wiley
14. N.M. Markovic, and P.N. Ross Jr. Surf. Sci. Rep. 45 2002 117
15. J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitching, T. Bligaard, and H. Jonsson J. Phys. Chem. B 108 2004 17886
16. J. Rossmeisl, J.K. Norskov, C.D. Taylor, M.J. Janik, and M. Neurock J. Phys. Chem. B 110 2006 21833
17. C.D. Taylor, S.A. Wasileski, J.S. Filhol, and M. Neurock Phys. Rev. B 73 2006 165402
18. M. Otani, I. Hamada, O. Sugino, Y. Morikawa, Y. Okamoto, and T. Ikeshoji J. Phys. Soc. Jpn. 77 2008 024802
19. R. Jinnouchi, and A.B. Anderson Phys. Rev. B 77 2008 245417
20. H.F. Wang, and Z.-P. Liu J. Phys. Chem. C 113 2009 17502
21. T. Jacob Ab-initio atomistic thermodynamics for electrocatalysis M.T.M. Koper, A. Wieckowski, Fuel Cell Catalysis: A Surface Science Approach 2009 John Wiley & Sons Inc. New Jersey, USA
22. C.B. Duke Chem. Rev. 96 1996 1237
23. K. Takayanagi, Y. Tanishiro, M. Takahashi, and S. Takahashi J. Vac. Sci. Technol. A 3 1985 1502
24. T. Bitzer, M. Gruyters, H.J. Lewerenz, and K. Jacobi Appl. Phys. Lett. 63 1993 397
25. Y.G. Ding, C.T. Chan, and K.M. Ho Phys. Rev. Lett. 67 1991 1454
26. M. Tikhov, L. Surnev, and M. Kiskinova Phys. Rev. B 44 1991 3222
27. D. Jeon, T. Hashizume, T. Sakurai, and R.F. Willis Phys. Rev. Lett. 69 1992 1419
28. H.H. Weitering, X. Shi, and S.C. Erwin Phys. Rev. B 49 1994 16837
29. S.C. Erwin Phys. Rev. Lett. 75 1995 1973
30. K.C. Pandey Phys. Rev. Lett. 49 1982 223
31. L. Lottermoser, E. Landmark, d.-M. Smilgies, M. Nielsen, R. Feidenhansl, G. Falkenberg, R.L. Johnson, M. Gierer, A.P. Seitsonen, H. Kleine, H. Bludau, H. Over, S.K. Kim, and F. Jona Phys. Rev. Lett. 80 1998 3980
32. H. Over, and S.Y. Tong Chemically adsorbed layers on metal and semiconductor surfaces W.N. Unertl, Physical Structure Handbook of Surface Science vol. 1 1996 Elsevier Amsterdam 425 (Chap. 9)
33. C. Collazo-Davila, D. Grozea, and L.D. Marks Phys. Rev. Lett. 80 1998 1678
34. S.C. Erwin, and H.H. Weitering Phys. Rev. Lett. 81 1998 2296
35. K.J. Wan, X.F. Lin, and J. Nogami Phys. Rev. B 46 1992 13635
36. H. Over, H. Huang, S.Y. Tong, W.C. Fan, and A. Ignatiev Phys. Rev. B 48 1993 15353
37. M.P. Kiskinova Poisoning and promotion of solid surfaces and heterogeneous catalysis Studies in Surface Science and Catalysis vol. 70 1992 Elsevier Amsterdam
38. H.P. Bonzel Surf. Sci. Rep. 8 1987 43
39. H.P. Bonzel, and G. Pirug D.A. King, D.P. Woodruff, The Chemical Physics of Solid Surfaces vol. 6 1993 Elsevier Amsterdam 51 (and references therein)
40. H. Over Prog. Surf. Sci. 58 1998 249
41. N. Al-Sarraf, J.T. Stuckless, and D.A. King Nature 360 1992 243
42. Y.J. Zhu, A. Morgante, A.P. Seitsonen, S. Wendt, Y.D. Kim, S. Schwegmann, H. Bludau, and H. Over Prog. Surf. Sci. 64 2000 211
43. G. Blyholder J. Phys. Chem. 68 1964 2772
44. H. Over, H. Bludau, M. Skottke-Klein, W. Moritz, and G. Ertl Phys. Rev. B 46 1992 4360
45. H. Over, H. Bludau, R. Kose, and G. Ertl Phys. Rev. B 51 1995 4661
46. P.A. Schultz J. Vac. Sci. Technol. A 8 1990 2425
47. S. More, A.P. Seitsonen, W. Berndt, and A.M. Bradshaw Phys. Rev. B 66 2002 165424
48. H. Over, H. Bludau, M. Gierer, and G. Ertl Surf. Rev. Lett. 2 1995 409
49. F. Strisland, A. Beutler, A.J. Jaworowski, R. Nyholm, B. Setlik, D. Heskett, and J.N. Andersen Surf. Sci. 410 1998 330
50. J. Lahtinen, T. Vaara, K. Kauraala, J. Vaari, P. Kaukasoina, and M. Lindroos Phys. Rev. B 63 2001 155402
51. A.P. Seitsonen PhD thesis 2000 TU Berlin
52. K. Jacobi, H. Shi, M. Gruyters, and G. Ertl Phys. Rev. B 49 1993 5733
53. S. Fichtner-Endruschat, V. De Renzi, A. Morgante, S. Schwegmann, H. Bludau, R. Schuster, A. Böttcher, and H. Over J. Chem. Phys. 108 1998 774
54. S.J. Jenkins, and D.A. King J. Am. Chem. Soc. 122 2000 10610
55. H. Over, H. Bludau, R. Kose, and G. Ertl Surf. Sci. 331-333 1995 62
56. M. Mortensen, R.G. Minet, T.T. Tsotsis, and S. Benson Chem. Eng. Sci. 15 1996 2031
57. J. Perez-Ramirez, C. Mondelli, T. Schmidt, O.F.-K. Schlüter, A. Wolf, L. Mleczko, and T. Dreier Energy Environ. Sci. 4 2011 4786
58. H. Over, and R. Schomäker ACS Catal. 3 2013 1034
59. K. Iwanaga, K. Seki, T. Hibi, K. Issoh, T. Suzuta, M. Nakada, Y. Mori, and T. Sumitomo Abe Kagaku I 2004 1
60. K. Seki Catal. Surv. Asia 14 2010 168
61. G. Xiang, X. Shi, Y. Wu, J. Zhuang, and X. Wang Sci. Rep. 2 2012 801
62. S.A. Chambers Surf. Sci. Rep. 39 2000 105
63. Y. He, D. Langsdorf, L. Li, and H. Over J. Phys. Chem. C 2010 10.1021/jp5121405
64. A.P. Seitsonen, and H. Over J. Phys. Chem. 114 2010 22624
65. S. Zweidinger, D. Crihan, M. Knapp, J.P. Hofmann, A.P. Seitsonen, C.J. Weststrate, E. Lundgren, and J.N. Andersen J. Phys. Chem. C 112 2008 9966
66. H. Over J. Phys. Chem. C 116 2012 6779
67. D. Crihan, M. Knapp, S. Zweidinger, E. Lundgren, C.J. Weststrate, J.N. Andersen, A.P. Seitsonen, and H. Over Angew. Chem. Int. Ed. 47 2008 2131
68. J.P. Hofmann, S. Zweidinger, M. Knapp, A.P. Seitsonen, K. Schulte, J.N. Andersen, E. Lundgren, and H. Over J. Phys. Chem. C 114 2010 10901
69. J.P. Hofmann, S. Zweidinger, A.P. Seitsonen, A. Farkas, M. Knapp, O. Balmes, E. Lundgren, J.N. Andersen, and H. Over Phys. Chem. Chem. Phys. 12 2010 15358
70. M. Knapp, D. Crihan, A.P. Seitsonen, and H. Over J. Am. Chem. Soc. 127 2005 3236
71. M. Knapp, D. Crihan, A.P. Seitsonen, E. Lundgren, A. Resta, J.N. Andersen, and H. Over J. Phys. Chem. C 111 2007 5363
72. D. Teschner, R. Farra, L. Yao, R. Schlogl, H. Soerijanto, R. Schomäcker, T. Schmidt, L. Szentmiklosi, A.P. Amrute, C. Modelli, J. Perez-Ramirez, G. Novell-Leruth, and N. Lopez J. Catal. 285 2012 273
73. M.D. Rasmussen, L.M. Molina, and B. Hammer J. Chem. Phys. 120 2004 988
74. 2 Powder in the HCl Oxidation Reaction Sept. 2011
75. M. Moser, I. Czekaj, N. Lopez, and J. Perez-Ramirez Angew. Chem. Int. Ed. 53 2014 8628
76. S. Chretien, and H. Metiu J. Chem. Phys. 128 2008 044714
77. C. Di Valentin, G. Pacchioni, and A. Selloni Phys. Rev. Lett. 97 2006 166803
78. J. Stauholm-Moller, H.H. Kristoffersen, B. Hinnemann, G.K.H. Madsen, and B. Hammer J. Chem. Phys. 133 2010 144708
79. A.P.J. Jansen Lecture Notes in Physics 2012 Springer Berlin
80. M. Stamatakis, and D.G. Vlachos ACS Catal. 2 2012 2648
81. S. Wendt, A.P. Seitsonen, and H. Over Catal. Today 85 2003 167
82. A.P. Seitsonen, and H. Over Surf. Sci. 603 2009 1717
83. A. Farkas, F. Hess, and H. Over J. Phys. Chem. C 116 2012 581
84. F. Hess, A. Farkas, A.P. Seitsonen, and H. Over J. Comput. Chem. 33 2012 757
85. F. Hess, and H. Over Catal. Sci. Technol. 4 4 2014 583
86. http://www.uni-giessen.de/cms/fbz/zentraledateien/kMCmovies
87. B. Temel, H. Meskine, K. Reuter, H. Metiu, and M. Scheffler J. Chem. Phys. 126 2007 204711
88. S. Matera, H. Meskine, and K. Reuter J. Chem. Phys. 134 2011 064713
89. H. Wang, W.F. Schneider, and D. Schmidt J. Phys. Chem. C 113 2009 15266
90. S.I. Shah, Sampyo Hong, and T.S. Rahman J. Phys. Chem. C 116 2014 5226
91. M.C. Crowe, and C.T. Campbell Annu. Rev. Anal. Chem. 4 2011 41
92. P. Hörtz, and R. Schäfer Rev. Sci. Instrum. 85 2014 074101
93. E. Lundgren, J. Gustafson, A. Resta, J. Weissenrieder, A. Mikkelsen, J.N. Andersen, L. Kohler, G. Kresse, J. Klikovits, A. Biedermann, M. Schmid, and P. Varga J. Electron Spectrosc. Relat. Phenom. 114 2005 367
94. J.S. Weaver Chem. Rev. 2013 10.1021/cr300323w
95. T.E. Madey, H.A. Engelhardt, and D. Menzel Surf. Sci. 48 1975 304
96. M. Lindroos, H. Pfnür, G. Held, and D. Menzel Surf. Sci. 222 1989 451
97. J. Wintterlin, J. Trost, S. Renisch, R. Schuster, T. Zambelli, and G. Ertl Surf. Sci. 394 1997 15
98. L. Parrot, G. Praline, B.E. Koel, J.M. White, and T.N. Taylor J. Chem. Phys. 31 1979 3352
99. H. Pfnür, G. Held, M. Lindroos, and D. Menzel Surf. Sci. 43 1989 220
100. C. Corriol, F. Calleja, A. Arnau, J.J. Hinarejos, A. Vazquez de Parga, W.A. Hofer, and R. Miranda Chem. Phys. Lett. 405 2005 131
101. L. Surnev, G. Rangelov, and G. Bliznakov Surf. Sci. 159 1985 299
102. C. Stampfl, and M. Scheffler Phys. Rev. B 54 1996 2868
103. K.L. Kostov, M. Gsell, P. Jakob, T. Moritz, W. Widdra, and D. Menzel Surf. Sci. 394 1997 L138
104. Y.D. Kim, S. Wendt, S. Schwegmann, H. Over, and G. Ertl Surf. Sci. 418 1998 267
105. C. Stampfl, S. Schwegmann, H. Over, M. Scheffler, and G. Ertl Phys. Rev. Lett. 77 1996 3371
106. A. Böttcher, and H. Niehus Phys. Rev. B 60 1999 14396
107. H. Over, and A.P. Seitsonen Science 297 2002 2003
108. I.J. Malik, and J. Hrbek J. Phys. Chem. 95 1991 10188
109. I.J. Malik, and J. Hrbek J. Vac. Sci. Technol. A 10 1992 2565
110. A. Böttcher, U. Starke, H. Conrad, R. Blume, H. Niehus, L. Gregoratti, B. Kaulich, A. Barinov, and M. Kiskinova J. Chem. Phys. 117 2002 8104
111. Y.D. He, M. Knapp, E. Lundgren, and H. Over J. Phys. Chem. 109 2005 21825
112. R. Blume, H. Niehus, H. Conrad, and A. Bottcher J. Chem. Phys. 120 2004 3871
113. J. Hrbek, D.G. van Campen, and I.J. Malik J. Vac. Sci. Technol. A 13 1995 1409
114. J.I. Flege, J. Hrbek, and P. Sutter Phys. Rev. B 78 2008 165407
115. J.I. Flege, and P. Sutter J. Phys. Condens. Matter 21 2009 314018
116. A. Böttcher, B. Krenzer, H. Conrad, and H. Niehus Surf. Sci. 504 2002 42
117. A. Bottcher, H. Conrad, and H. Niehus J. Chem. Phys. 112 2000 4779
118. R. Blume, H. Niehus, H. Conrad, A. Böttcher, L. Aballe, L. Gregoratti, A. Barinov, and M. Kiskinova J. Phys. Chem. B 109 2005 14052
119. R. Blume, M. Hävecker, S. Zafeiratos, D. Teschner, A. Knop-Gericke, R. Schlögl, S. Lizzit, P. Dudin, A. Barinov, and M. Kiskinova Phys. Chem. Chem. Phys. 9 2007 3648
120. M. Todorova, W.X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler Phys. Rev. Lett. 89 2002 096103
121. K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler Phys. Rev. B 65 2002 165403
122. J. Gustafson, J. Mikkelsen, M. Borg, E. Lundgren, L. Kohler, G. Kresse, M. Schmid, P. Varga, J. Yuhara, X. Torrelles, C. Quiros, and J.N. Andersen Phys. Rev. Lett. 92 2004 126102
123. C. Dri, C. Africh, F. Esch, G. Comelli, O. Dubay, L. Kohler, F. Mittendorfer, G. Kresse, P. Dudin, and M. Kiskinova J. Chem. Phys. 125 2006 094701
124. J. Gustafson, J. Mikkelsen, M. Borg, J.N. Andersen, E. Lundgren, C. Klein, W. Hofer, M. Schmid, P. Varga, L. Kohler, G. Kresse, N. Kasper, A. Stierle, and H. Dosch Phys. Rev. B 71 2005 115442
125. Y.B. He, A. Stierle, W.X. Li, A. Farkas, N. Kasper, H. Dosch, and H. Over J. Phys. Chem. C 112 2008 11946
126. C. Stampfl Catal. Today 105 2005 17
127. G.X. Qian, R.M. Martin, and D.J. Chadi Phys. Rev. B 38 1988 7649
128. M. Scheffler, and J. Dabrowski Philos. Mag. A 58 1988 107
129. M.B. Vukmirovic, R.L. Sabatini, and R.R. Adzic Surf. Sci. 572 2001 269
130. P. Dudin, A. Barinov, L. Gregoratti, M. Kiskinova, A. Goriachko, and H. Over J. Electron. Relat. Phenom. 89 2008 166
131. Y.B. He, M. Knapp, E. Lundgren, and H. Over J. Phys. Chem. B 109 2005 21825
132. M.A. Ernst, and W.G. Sloof Surf. Interface Anal. 40 2008 334
133. S.H. Kim, and J. Wintterlin J. Chem. Phys. 131 2009 064705
134. Y.D. Kim, A.P. Seitsonen, and H. Over Surf. Sci. 465 2000 1
135. H. Over, A.P. Seitsonen, E. Lundgren, M. Schmid, and P. Varga Surf. Sci. 515 2002 143
136. H. Over, A.P. Seitsonen, M. Knapp, E. Lundgren, M. Schmid, and P. Varga ChemPhysChem 5 2004 167
137. B. Herd, and H. Over Surf. Sci. 622 2014 24
138. B. Herd, J.C. Goritzka, and M.H. Over J. Phys. Chem. C 117 2013 15148
139. J. Rossmeisl, Z.-W. Qu, H. Zhu, G.-J. Kroes, and J.K. Norskov J. Electroanal. Chem. 607 2007 83
140. H.A. Hansen, I.C. Man, F. Studt, F. Abild-Pedersen, T. Bligaard, and J. Rossmeisl Phys. Chem. Chem. Phys. 12 2010 283
141. J.K. Norskov, T. Bligaard, A. Logadottir, J.R. Kitchin, J.G. Chen, S. Pandelov, and U. Stimming J. Electrochem. Soc. 152 3 2005 J23
142. J.A. Keith, and T. Jacob Angew. Chem. Int. Ed. 49 2010 9521
143. A.B. Andersen Electrocatalysis 3 2012 176
144. F. Calle-Vallejo, and M.T.M. Koper Electrochim. Acta 84 2012 3
145. M.T.M. Koper Chem. Sci. 4 2013 2710
146. T. Jacob M.T.M. Koper, A. Wieckowski, Fuel Cell Catalysis: A Surface Science Approach 2009 John Wiley & Sons Inc. New Jersey 129
147. M.T.M. Koper J. Solid State Electrochem. 17 2013 339
148. S. Trasatti Electrochim. Acta 32 1987 369
149. J.L. Fernandez, M.R.G. de Chialvo, and A.C. Chialvo Electrochim. Acta 47 2002 1145
150. K.S. Exner, J. Anton, T. Jacob, and H. Over Electrochim. Acta 120 2014 460
151. K.S. Exner, J. Anton, T. Jacob, and H. Over Angew. Chem. Int. Ed. 53 2014 11032
152. S. Trasatti, and W.E. O'Grady H. Gericher, C.W. Tobias, Advances in Electrochemical Science and Engineering vol. 17 1981 Wiley New York 117
153. L.J.J. Jansen, L.M.C. Starmans, J.G. Visser, and E. Barendrecht Electrochim. Acta 22 1977 1093
154. S. Trasatti, and G. Lodi S. Trasatti, Electrodes of Conductive Metallic Oxides Anodes Part B 1981 Elsevier Amsterdam 521
155. L.I. Krishtalik Electrochim. Acta 26 1981 329
156. R. Parsons Trans. Faraday Soc. 47 1951 1332
157. K.S. Exner, J. Anton, T. Jacob, and H. Over Electrocatalysis 2014 10.1007/s12678-014-0220-3
158. H. Over Electrochim. Acta 93 2013 314
159. J.K. Norskov, T. Bligaard, J. Rossmeisl, and C.H. Christensen Nat. Chem. 1 2009 37
160. F. Hess, and H. Over Catal. Sci. Technol. 4 2014 583
161. A.J. Medford, J. Wellendroff, A. Vojvodic, F. Studt, F. Abild-Pedersen, K.E. Jacobsen, T. Bligaard, and J.K. Norskov Science 345 2014 197
162. P.J. Feibelman Top. Catal. 53 2010 417
163. F. Hess PhD Thesis 2015 JLU Giessen (in preparation)
164. Led Zeppelin Stairway to Heaven March 1971