Computational and spectroscopic characterization of key intermediates of the Selective Catalytic Reduction cycle of NO on zeolite-supported Cu catalyst

Inorganica Chimica Acta

Volumn 430, Issue , 2015, Pages 132-143

  Crandell, Douglas W ^a   Zhu, Haiyang ^b   Yang, Xiaofan ^b   Hochmuth, John ^b   Baik, Mu Hyun ^a,c  

^a INDIANA UNIVERSITY   (United States)

^b BASF CORPORATION   (United States)

^c Korea University   (South Korea)

Author keywords

DFT; DRIFT; Selective Catalytic Reduction; Zeolite

Indexed keywords

AMMONIA; BINDING ENERGY; CATALYST SUPPORTS; COPPER; EXHAUST GASES; EXHAUST SYSTEMS (ENGINE); FOURIER TRANSFORM INFRARED SPECTROSCOPY; NITROGEN OXIDES; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION INTERMEDIATES; REDUCTION; THERMODYNAMICS; ZEOLITES;

CATALYST OPTIMIZATION; COORDINATION GEOMETRY; DIFFUSE REFLECTANCE INFRARED FOURIER TRANSFORM SPECTROSCOPIES; DRIFT; QUANTUM CHEMICAL MODELING; SELECTIVE CATALYTIC REDUCTION SYSTEMS; SPECTROSCOPIC CHARACTERIZATION; THERMODYNAMICS AND KINETICS;

SELECTIVE CATALYTIC REDUCTION;

EID: 84925373087     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2015.02.021     Document Type: Article

References (82)

1. P. Granger, and V.I. Parvulescu Chem. Rev. 111 2011 3155
2. R. Burch Catal. Rev. - Sci. Eng. 46 2004 271
3. S. Brandenberger, O. Krocher, A. Tissler, and R. Althoff Catal. Rev. - Sci. Eng. 50 2008 492
4. S. Roy, and A. Baiker Chem. Rev. 109 2009 4054
5. E. Tronconi, I. Nova, C. Ciardelli, D. Chatterjee, B. Bandl-Konrad, and T. Burkhardt Catal. Today 105 2005 529
6. D.A. Peña, B.S. Uphade, and P.G. Smirniotis J. Catal. 221 2004 421
7. G. Busca, L. Lietti, G. Ramis, and F. Berti Appl. Catal. B 18 1998 1
8. L. Casagrande, L. Lietti, I. Nova, P. Forzatti, and A. Baiker Appl. Catal. B 22 1999 63
9. C. Ciardelli, I. Nova, E. Tronconi, D. Chatterjee, B. Bandl-Konrad, M. Weibel, and B. Krutzsch Appl. Catal. B 70 2007 80
10. M. Iwamoto, H. Furukawa, Y. Mine, F. Uemura, S. Mikuriya, and S. Kagawa J. Chem. Soc., Chem. Commun. 16 1986 1272
11. M. Iwamoto, H. Yahiro, Y. Mine, and S. Kagawa Chem. Lett. 18 1989 213
12. M. Iwamoto, H. Yahiro, K. Tanda, N. Mizuno, Y. Mine, and S. Kagawa J. Phys. Chem. 95 1991 3727
13. X. Yang, Z. Wu, M. Moses-Debusk, D.R. Mullins, S.M. Mahurin, R.A. Geiger, M. Kidder, and C.K. Narula J. Phys. Chem. C 116 2012 23322
14. J.M. García-Cortés, J. Pérez-Ramírez, M.J. Illán-Gómez, F. Kapteijn, J.A. Moulijn, and C. Salinas Martínez de Lecea React. Kinet. Catal. Lett. 70 2000 199
15. I. Bull, W.-M. Xue, P. Burk, R.S. Boorse, W.M. Jaglowski, G.S. Koermer, A. Moini, J.A. Patchett, J.C. Dettling, M.T. Caudle, 2009; Vol. Us7601662b2.
16. U. Deka, A. Juhin, E.A. Eilertsen, H. Emerich, M.A. Green, S.T. Korhonen, B.M. Weckhuysen, and A.M. Beale J. Phys. Chem. C 116 2012 4809
17. S.T. Korhonen, D.W. Fickel, R.F. Lobo, B.M. Weckhuysen, and A.M. Beale Chem. Comm. 47 2011 800
18. J. Hun Kwak, H. Zhu, J.H. Lee, C.H.F. Peden, and J. Szanyi Chem. Comm. 48 2012 4758
19. F. Giordanino, P.N.R. Vennestrom, L.F. Lundegaard, F.N. Stappen, S. Mossin, P. Beato, S. Bordiga, and C. Lamberti Dalton Trans. 42 2013 12741
20. V.F. Kispersky, A.J. Kropf, F.H. Ribeiro, and J.T. Miller Phys. Chem. Chem. Phys. 14 2012 2229
21. D.W. Fickel, E. D'addio, J.A. Lauterbach, and R.F. Lobo Appl. Catal. B 102 2011 441
22. Q. Ye, L. Wang, and R.T. Yang Appl. Catal. A 427-428 2012 24
23. F. Gao, E.D. Walter, N.M. Washton, J. Szanyi, and C.H.F. Peden Acs Catalysis 3 2013 2083
24. J.H. Kwak, R.G. Tonkyn, D.H. Kim, J. Szanyi, and C.H.F. Peden J. Catal. 275 2010 187
25. J. Kwak, D. Tran, J. Szanyi, C.F. Peden, and J. Lee Catal. Lett. 142 2012 295
26. J.S. Mcewen, T. Anggara, W.F. Schneider, V.F. Kispersky, J.T. Miller, W.N. Delgass, and F.H. Ribeiro Catal. Today 184 2012 129
27. J.H. Kwak, J.H. Lee, S.D. Burton, A.S. Lipton, C.H.F. Peden, and J. Szanyi Angew. Chem., Int. Ed. 52 2013 9985
28. F. Göltl, R.E. Bulo, J. Hafner, and P. Sautet J. Phys. Chem. Lett. 4 2013 2244
29. F. Göltl, and J. Hafner J. Chem. Phys. 136 2012 064501
30. F. Göltl, and J. Hafner J. Chem. Phys. 136 2012 064502
31. F. Göltl, and J. Hafner J. Chem. Phys. 136 2012 064503
32. D.W. Fickel, and R.F. Lobo J. Phys. Chem. C 114 2009 1633
33. R.M. Kakwani, K.C. Voss, J.A. Patchett, K.R. Grimston, 2004; Vol. Us6826906b2.
34. J.H. Kwak, D. Tran, J. Szanyi, C.H.F. Peden, and J.H. Lee Catal. Lett. 142 2012 295
35. P. Broqvist, H. Gronbeck, E. Fridell, and I. Panas Catal. Today 96 2004 71
36. K. Tian, X.-Y. Tu, and S.-S. Dai Surf. Sci. 601 2007 3186
37. C. Popa, A.P. Van Bavel, R.A. Van Santen, C.F.J. Flipse, and A.P.J. Jansen Surf. Sci. 602 2008 2189
38. A. Eichler, and J. Hafner Chem. Phys. Lett. 343 2001 383
39. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
40. T. Ziegler Chem. Rev. 91 1991 651
41. B.M. Mark, In Structure-Property Relations In Polymers; American Chemical Society: 1993; vol. 236, p. 351.
42. M.P. Fuller, and P.R. Griffiths Anal. Chem. 1978 1906 50
43. M. Schmal, M.A.S. Baldanza, and M.A. Vannice J. Catal. 185 1999 138
44. Schrödinger Inc., Portland, Oregon, 2013.
45. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
46. W.J. Hehre, R. Ditchfield, and J.A. Pople J. Chem. Phys. 56 1972 2257
47. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
48. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
49. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
50. Nist Computational Chemistry Comparison and Benchmark Database Nist Standard Reference Database Number 101 Release 16a, A., Editor: Russell D. Johnson Iii. http://Cccbdb.Nist.Gov/.
51. G. Kresse, and J. Hafner Phys. Rev. B 48 1993 13115
52. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
53. P.E. Blöchl Phys. Rev. B 50 1994 17953
54. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
55. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
56. F. Neese, A. Hansen, F. Wennmohs, and S. Grimme Acc. Chem. Res. 42 2009 641
57. B.R. Goodman, K.C. Hass, W.F. Schneider, and J.B. Adams Catal. Lett. 68 2000 85
58. D.W. Fickel, J.M. Fedeyko, and R.F. Lobo J. Phys. Chem. C 114 2010 1633
59. R. Zhang, J.-S. Mcewen, M. Kollár, F. Gao, Y. Wang, J. Szanyi, and C.H.F. Peden Acs Catalysis 2014 4093
60. R. Zhang, J.-S. Mcewen, M. Kollár, F. Gao, Y. Wang, J. Szanyi, and C.H.F. Peden Acs Catalysis 4 2014 4093
61. M.H. Lim, B.A. Wong, W.H. Pitcock Jr., D. Mokshagundam, M.-H. Baik, and S.J. Lippard J. Am. Chem. Soc. 128 2006 14364
62. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
63. J. Neugebauer, and B.A. Hess J. Chem. Phys. 118 2003 7215
64. J.M. Perez, K. Somasundram, V. Termath, N.C. Handy, and D.A. King Surf. Sci. 380 1997 83
65. P. Pietrzyk, C. Dujardin, K. Gora-Marek, P. Granger, and Z. Sojka Phys. Chem. Chem. Phys. 14 2012 2203
66. I. Czekaj, O. Kroecher, and G. Piazzesi J. Mol. Catal. A: Chem. 280 2008 68
67. D. Nicosia, I. Czekaj, and O. Krocher Appl. Catal. B 77 2008 228
68. M. Wallin, H. Gronbeck, S.A. Lloyd, and M. Skoglundh Appl. Surf. Sci. 235 2004 487
69. C.W. Bauschlicher Jr. Chem. Phys. Lett. 246 1995 40
70. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
71. P. Carbonniere, and V. Barone Chem. Phys. Lett. 399 2004 226
72. A.D. Becke Phys. Rev. A 38 1988 3098
73. A.D. Becke J. Chem. Phys. 98 1993 5648
74. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200
75. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B: Condens. Matter Mater. Phys. 37 1988 785
76. C.E. Ruggiero, S.M. Carrier, W.E. Antholine, J.W. Whittaker, C.J. Cramer, and W.B. Tolman J. Am. Chem. Soc. 115 1993 11285
77. C. Lamberti, S. Bordiga, M. Salvalaggio, G. Spoto, A. Zecchina, F. Geobaldo, G. Vlaic, and M. Bellatreccia J. Phys. Chem. B 101 1997 344
78. M. Radoń, and E. Broclawik J. Phys. Chem. A 115 2011 11761
79. A.W. Aylor, S.C. Larsen, J.A. Reimer, and A.T. Bell J. Catal. 157 1995 592
80. M. Tortorelli, K. Chakarova, L. Lisi, and K. Hadjiivanov J. Catal. 309 2014 376
81. S.A. Bates, A.A. Verma, C. Paolucci, A.A. Parekh, T. Anggara, A. Yezerets, W.F. Schneider, J.T. Miller, W.N. Delgass, and F.H. Ribeiro J. Catal. 312 2014 87
82. Y.H. Yeom, J. Henao, M.J. Li, W.M.H. Sachtler, and E. Weitz J. Catal. 231 2005 181