Generalized Brønsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfaces

Journal of Catalysis

Volumn 313, Issue , 2014, Pages 24-33

  Fajín, José L C ^a   Cordeiro, M Natália D S ^a   Illas, Francesc ^b   Gomes, José R B ^c  

^a UNIVERSITY OF PORTO   (Portugal)

^b UNIVERSITY OF BARCELONA   (Spain)

^c UNIVERSITY OF AVEIRO   (Portugal)

Author keywords

Activation energy; Adsorption; Bond dissociation; Heterogeneous catalysis; Metal nanoparticles; Metal surfaces

Indexed keywords

ADSORPTION; CATALYSIS; CHEMICAL BONDS; DATABASE SYSTEMS; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; METAL NANOPARTICLES; METHANOL; REACTION PRODUCTS; TRANSITION METALS;

ADSORPTION ENERGIES; BIMETALLIC SURFACES; BOND DISSOCIATION; CATALYTIC TRANSITION METALS; METAL SURFACES; ORGANIC MOLECULES; PERIODIC DENSITY FUNCTIONAL THEORY; TRANSITION METAL SURFACES;

ACTIVATION ENERGY;

EID: 84896504947     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2014.02.011     Document Type: Article

References (90)

1. W.G. Penney, and G.B.B.M. Sutherland J. Chem. Phys. 2 1934 492
2. A. Gokhale, J.A. Dumesic, and M. Mavrikakis J. Am. Chem. Soc. 130 2008 1402
3. J.L.C. Fajín, M.N.D.S. Cordeiro, F. Illas, and J.R.B. Gomes J. Catal. 268 2009 131
4. R.A. Sheldon R.A. Sheldon, R.A. van Santen, Catalytic Oxidation 1995 World Scientific Publishing Singapore
5. R.A. Sheldon, and J.K. Kochi Metal-Catalyzed Oxidations of Organic Compounds 1981 Academic Press New York
6. T. Mallat, and A. Baiker Chem. Rev. 104 2004 3027
7. K. Yamaguchi, and N. Mizuno Chem. Eur. J. 9 2003 4353
8. Z.X. Zhang, P. Chen, J. Liu, Y.H. Zhang, W. Shen, H.L. Xu, Y. Tang, and Y. Chem Communications 2008 3290
9. A. Abad, P. Concepción, A. Corma, and H. García Angew. Chem. Int. Ed. 44 2005 4066
10. A. Abad, A. Corma, and H. García Chem. Eur. J. 14 2008 212
11. C. Della Pina, E. Falletta, and M. Rossi J. Catal. 260 2008 384
12. Y. Guan, and E.J.M. Hensen Appl. Catal. A: Gen. 361 2009 49
13. M. Boronat, A. Corma, F. Illas, J. Radilla, T. Ródenas, and M.J. Sabater J. Catal. 278 2011 50
14. J.L.C. Fajín, M.N.D.S. Cordeiro, F. Illas, and J.R.B. Gomes J. Catal. 276 2010 92
15. J.L.C. Fajín, M.N.D.S. Cordeiro, and J.R.B. Gomes J. Phys. Chem. C 116 2012 10120
16. J.L.C. Fajín, A. Bruix, M.N.D.S. Cordeiro, J.R.B. Gomes, and F. Illas J. Chem. Phys. 137 2012 034701
17. J.N. Brønsted Chem. Rev. 5 1928 231
18. M.G. Evans, and M. Polanyi Trans. Faraday Soc. 34 1938 11
19. S. Wang, V. Petzold, V. Tripkovic, J. Kleis, J.G. Howalt, E. Skulason, E.M. Fernandez, B. Hvolbaek, G. Jones, A. Toftelund, H. Falsig, M. Bjorketun, F. Studt, F. Abild-Pedersen, J. Rossmeisl, J.K. Norskov, and T. Bligaard Phys. Chem. Chem. Phys. 13 2011 20760
20. C. Bianchini, and P.K. Shen Chem. Rev. 109 2009 4183
21. J.M. Thomas, and W.J. Thomas Principles and Practice of Heterogeneous Catalysis 1997 VCH, Verlagsgesellschaft mbH Weinheim
22. D.R. Palo, R.A. Dagle, and J.D. Holladay Chem. Rev. 107 2007 3992
23. L.V. Mattos, G. Jacobs, B.H. Davis, and F.B. Noronha Chem. Rev. 112 2012 4094
24. A.J. Johansson, E. Zuidema, and C. Bolm Chem. Eur. J. 16 2010 13487
25. B. Braunchweig, D. Hibbitts, M. Neurock, and A. Wieckowski Catal. Today 202 2013 197
26. G.K. Smith, S. Lin, W. Lai, A. Datye, D. Xie, and H. Guo Surf. Sci. 605 2011 750
27. J.R.B. Gomes, and J.A.N.F. Gomes Surf. Sci. 471 2001 59
28. W.-K. Chen, S.-H. Liu, M.-J. Cao, Q.-G. Yan, and C.-H. Lu J. Mol. Struct.: Theochem. 770 2006 87
29. E.D. Wang, J.B. Xu, and T.S. Zhao J. Phys. Chem. C 114 2010 10489
30. L. Xu, D. Mei, and G. Henkelman J. Chem. Phys. 131 2009 244520
31. R. Li, M. Zhang, and Y. Yu App. Surf. Sci. 258 2012 6777
32. J.-H. Wang, C.S. Lee, and M.C. Lin J. Phys. Chem. C 113 2009 6681
33. M.M. Branda, S.E. Collins, N.J. Castellani, M.A. Baltanás, and A.L. Bonivardi J. Phys. Chem. B 110 2006 11847
34. Z. Riguang, L. Hongyan, L. Lixia, L. Zhong, and W. Baojun App. Surf. Sci. 257 2011 4232
35. Y.-Y. Chen, M. Dong, Z. Qin, X.-D. Wen, W. Fan, and J. Wang J. Mol. Catal. A: Chem. 338 2011 44
36. X. Wang, W.-K. Chen, and C.-H. Lu App. Surf. Sci. 254 2008 4421
37. J.-H. Meng, C.A. Menning, M.B. Zellner, and J.G. Chen Surf. Sci. 604 2010 1845
38. C. Pistonesi, A. Juan, A.P. Farkas, and F. Solymosi Surf. Sci. 602 2008 2206
39. W. Liu, J.-G. Wang, X. Guo, W. Fang, M. Wei, X. Lu, and L.Lu. Catal Today 165 2011 32
40. S. Kandoi, J. Greeley, M.A. Sanchez-Castillo, S.T. Evans, A.A. Gokhale, J.A. Dumesic, and M. Mavrikakis Top. Catal. 37 2006 17
41. V.M. Sánchez, E. de la Llave, and D.A. Scherlis Langmuir 27 2011 2411
42. R. Sánchez de Armas, J. Oviedo, M.A. San Miguel, and J.F. Sanz J. Phys. Chem. C 111 2007 10023
43. U. Martínez, L.B. Vilhelmsen, H.H. Kristoffersen, J. Stausholm-Møller, and B. Hammer Phys. Rev. B 84 2011 205434
44. M. Bowker, S. Poulston, R.A. Bennett, P. Stone, A.H. Jones, S. Haq, and P. Hollins J. Mol. Catal. A: Chem. 131 1998 185
45. M. Bowker, C. Morgan, and J. Couves Surf. Sci. 555 2004 145
46. G.-Q. Lu, A. Crown, and A. Wieckowski J. Phys. Chem. B 103 1999 9700
47. T.G.A. Youngs, S. Haq, and M. Bowker Surf. Sci. 602 2008 1775
48. Q. Luo, G. Feng, M. Beller, and H. Jiao J. Phys. Chem. C 116 2012 4149
49. W. Gao, J.A. Keith, J. Anton, and T. Jacob Dalton Trans. 39 2010 8450
50. N.H. de Leeuw, and T.G. Cooper J. Mater. Chem. 13 2003 93
51. M. Salciccioli, S.M. Edie, and D.G. Vlachos J. Phys. Chem. C 116 2012 1873
52. C.M.Y. Yue, and K.H. Lim Catal. Lett. 128 2009 221
53. J.R.B. Gomes, and J.A.N.F. Gomes Surf. Sci. 432 1999 279
54. G. Wang, Y. Morikawa, T. Matsumoto, and J. Nakamura J. Phys. Chem. B 110 2006 9
55. S.E. Collins, M.A. Baltanas, and A.L. Bonivardi J. Catal. 226 2004 410
56. F. Le Peltier, P. Chaumette, J. Saussey, M.M. Bettahar, and J.C. Lavalley J. Mol. Catal. A: Chem. 132 1998 91
57. E. Vesselli, L. De Rogatis, X. Ding, A. Baraldi, L. Savio, L. Vattuone, M. Rocca, P. Fornasiero, M. Peressi, A. Baldereschi, R. Rosei, and G. Comelli J. Am. Chem. Soc. 130 2008 11417
58. A.B. Vidal, L. Feria, J. Evans, Y. Takahashi, P. Liu, K. Nakamura, F. Illas, and J.A. Rodriguez J. Phys. Chem. Lett. 3 2012 2275
59. J.L.C. Fajín, F. Illas, and J.R.B. Gomes J. Chem. Phys. 130 2009 224702
60. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
61. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
62. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
63. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
64. P. Janthon, S.M. Kozlov, F. Viñes, J. Limtrakul, and F. Illas J. Chem. Theory Comput. 9 2013 1631
65. J.M. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
66. J.L.C. Fajín, J.R.B. Gomes, and M.N.D.S. Cordeiro Langmuir 29 2013 8856
67. B. Hammer, L.B. Hansen, and J.K. Nørskov Phys. Rev. B 59 1999 7413
68. Honkala, A. Hellman, I.N. Remediakis, A. Logadottir, A. Carlsson, S. Dahl, C.H. Christensen, and J.K. Nørskov Science 307 2005 555
69. P.E. Blöchl Phys. Rev. B 50 1994 17953
70. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
71. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
72. G. Henkelman, and H. Jónsson J. Chem. Phys. 111 1999 7010
73. K.J. Laidler Chemical Kinetics third ed. 1987 Harper Collins New York 193
74. J.L. Ayastuy, M.A. Gutiérrez-Ortiz, J.A. González-Marcos, A. Aranzabal, and J.R. González-Velasco Ind. Eng. Chem. Res. 44 2005 41
75. M. Behrens, F. Studt, I. Kasatkin, S. Kühl, M. Hävecker, F. Abild-Pedersen, S. Zander, F. Girgsdies, P. Kurr, B.-L. Kniep, M. Tovar, R.W. Fischer, J.K. Nørskov, and R. Schlögl Science 336 2012 893
76. J.P. Prates Ramalho, J.R.B. Gomes, and F. Illas RSC Adv. 3 2013 13085
77. Ch. Ammon, A. Bayer, G. Held, B. Richter, Th. Schmidt, and H.-P. Steinrück Surf. Sci. 507-510 2002 845
78. J.J. Vajo, J.H. Campbell, and C.H. Becker J. Phys. Chem. 95 1991 9457
79. J.E. Parmeter, X. Jiang, and D.W. Goodman Surf. Sci. 240 1990 85
80. J.E. Demuth, and H. Ibach Chem. Phys. Lett. 60 1979 395
81. B. Hammer, and J.K. Nørskov Adv. Catal. 45 2000 71
82. J.G.-C. Wang, S.-X. Tao, and X.-H. Bu J. Catal. 244 2006 10
83. A.A. Phatak, W.N. Delgass, F.H. Ribeiro, and W.F. Schneider J. Phys. Chem. C 113 2009 7269
84. P.W. van Grootel, E.J.M. Hensen, and R.A. van Santen Surf. Sci. 603 2009 3275
85. V. Pallassana, and M. Neurock J. Catal. 191 2000 301
86. J.K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L.B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, and C.J.H. Jacobsen J. Catal. 209 2002 275
87. D. Loffreda, F. Delbecq, F. Vigné, and P. Sautet Angew. Chem. Int. Ed. 48 2009 8978
88. R.A. van Santen, M. Neurock, and S.G. Shetty Chem. Rev. 110 2010 2005
89. F. Studt, F. Abild-Pedersen, T. Bligaard, R.Z. Sørensen, C.H. Christensen, and J.K. Nørskov Science 320 2008 1320
90. J.L.C. Fajín, M.N.D.S. Cordeiro, and J.R.B. Gomes Appl. Catal. A: Gen. 458 2013 90