Application of computational methods to catalytic systems

Journal of Molecular Catalysis A: Chemical

Volumn 228, Issue 1-2 SPEC. ISS., 2005, Pages 211-225

  Ruette, Fernando ^a   Sánchez, Morella ^b   Sierraalta, Anibal ^a   Mendoza, Claudio ^c   Añez, Rafael ^a   Rodríguez, Luis ^a   Lisboa, Orlando ^a   Daza, Judith ^a   Manrique, Pastor ^a   Perdomo, Zhandra ^a   Rosa Brussin, Marcos ^b  

^a INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

^b UNIVERSIDAD CENTRAL DE VENEZUELA   (Venezuela)

^c INSTITUTO VENEZOLANO DE INVESTIGACIONES CIENTÍFICAS   (Venezuela)

Author keywords

Catalysis complexity; Catalytic modeling; Catalytic processes; CATIVIC; Parametric method; Quantum chemistry

Indexed keywords

COMPUTATIONAL COMPLEXITY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; MATHEMATICAL MODELS;

AB INITION METHODS; CATALYTIC SYSTEMS; PARAMETRIC METHODS; QUANTUM CHEMICAL PACKAGE;

CATALYSIS;

AB INITIO CALCULATION; CATALYSIS; CONFERENCE PAPER; ELEMENTARY PARTICLE; ENERGY; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MATHEMATICAL PARAMETERS; QUANTUM CHEMISTRY; SIMULATION;

EID: 19944432490     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2004.09.062     Document Type: Conference Paper

References (117)

1. S. Senkan Angew. Chem. Int. Ed. 40 2001 312
2. D. Briggs Surf. Sci. 189/190 1987 801
3. M. Jacoby Chem. Eng. News Septembre 2002 30
4. F. Schmidt Appl. Catal. 221 2001 15
5. G. Centi, P. Ciambelli, S. Perathoner, and P. Russo Catal. Today 75 2002 3
6. A. Nishino Catal. Today 10 1991 107
7. C.L. Hill, and X. Zhang Nature 373 1995 324
8. N.F. Uvarov, and V.V. Boldyrev Russ. Chem. Rev. 70 2001 265
9. E.H. van Broekhoven, J.W.F.M. Schoonhoven, and V. Ponec Surf. Sci. 156 1985 899
10. M.P. Irion Int. J. Mass Spectrom. Ion Process. 121 1992 1
11. P.L.J. Gunter, J.W. Niemantsverdriet, F.H. Ribeiro, and G.A. Somorjai Catal. Rev. Sci. Eng. 32 1997 77
12. K.H. Johnson, and R.P. Messmer J. Vac. Sci. Technol. 11 1974 236
13. J.H. Sinfelt Rev. Mod. Phys. 51 1979 569
14. P.B. Armentrout Annu. Rev. Phys. Chem. 52 2001 423
15. J.A. Alonso Chem. Rev. 100 2000 637
16. U. Heiz, F. Vanolli, A. Sánchez, and W.D. Schneider J. Am. Soc. 120 1998 9668
17. M. Matos, and B. Kirtman Surf. Sci. 341 1995 162
18. F. Ruette, and C. González Chem. Phys. Lett. 359 2002 428
19. Y. Xiang, D.Y. Sun, and X.G. Gong J. Phys. Chem. A 104 2000 2746
20. P. Sherwood, A.H. de Vries, M.F. Guest, G. Schreckenbach, C.R.A. Catlow, S.A. French, A.A. Sokol, S.T. Bromley, W. Thiel, A.J. Turner, S. Billeter, F. Terstegen, S. Thiel, J. Kendrick, S.C. Rogers, J. Casci, M. Watson, F. King, E. Karlsen, M. Sjøvoll, A. Fahmi, A. Schäfer, and C. Lennartz J. Mol. Struct. (Theochem.) 632 2003 1
21. R.F. Bader Atoms in Molecules: A Quantum Theory 1990 Clarendon Press Oxford
22. Y. Aray, J. Rodríguez, and D. Vega Comp. Phys. Comm. 143 2002 199 and references there in
23. H. Nienhaus Surf. Sci. Rep. 45 2002 1
24. M.A. van Hove Th.N. Rhodin G. Ertl The Nature of the Surface Chemical Bond 1979 North-Holland Amsterdam 275
25. D. King Surface World March 1989 45
26. J. Haber J. Mol. Catal. 54 1989 370
27. F. Zaera Mol. Phys. 100 2002 3065
28. A.W. Adamson Physical Chemistry of Surfaces 1967 Interscience Publishers New York p. 683
29. M. Pekař, and J. Koubek Appl. Catal. A 199 2000 221
30. G.A. Somorjai, and K. McCrea Appl. Catal. A 222 2001 3
31. M.A. Borowiak J. Mol. Catal. A 156 2000 21
32. J.-F. Lambert, and M. Che J. Mol. Catal. A 162 2000 5
33. R.A. van Santen Chem. Eng. Sci. 50 1995 4027
34. Y. Iwasawa Acc. Chem. Res. 30 1997 103
35. I.M. Campbell Catalysis and Surfaces 1988 Chapman & Hall London p. 140
36. M. Boudart J. Mol. Catal. 30 1985 27
37. A. Hamnett V. Bortolani N.H. March M.P. Tosi Interaction of Atoms and Molecules with Solid Surfaces 1990 Plenum Press New York 599
38. P. Wynblatt, and N.A. Gjostein Prog. Sol. State Chem. 9 1975 21
39. D.W. Goodmann, R. Kelley, T.E. Madey, and J.T. Yates J. Catal. 63 1980 226
40. A. Groß Surf. Sci. 500 2002 347
41. M. Neurock J. Catal. 216 2003 73
42. L.J. Broadbelt, and R.Q. Snurr Appl. Catal. A 200 2002 23
43. R. Dronskowski J. Sol. Stat. Chem. 176 2003 285
44. T.M. Rice Physica B 318 2002 82
45. K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, S.S.C. Ammal, S. Takami, M. Kubo, and A. Miyamoto Stud. Surf. Sci. Catal. 130 2000 401
46. J.A. Rodríguez Theor. Chem. Acc. 107 2002 117 and references therein
47. C.J.H. Jacobsen, S. Dahl, A. Boisen, B.S. Clausen, H. Topsøe, A. Logadottir, and J.K. Nørskov J. Catal. 205 2002 382
48. Y. Aray, J. Rodríguez, D. Vega, and E. Rodríguez-Arias Angew. Chem. Int. Ed. 39 2000 3810
49. A.E. Mattsson, and D.R. Jennison Surf. Sci. Lett. 520 2002 L611
50. J.-S. Filhol, M.-C. Saint-Lager, M. De Santis, P. Dolle, D. Simon, R. Baudoing-Savois, J.C. Bertolini, and P. Sautet Phys. Rev. Lett. 89 2002 146106
51. D. Domínguez-Ariza, C. Sousa, N.M. Harrison, M.V. Ganduglia-Pirovano, and F. Illas Surf. Sci. 522 2003 185
52. G. Kresse, and J. Hafner Phys. Chem. Rev. B 47 1993 C558
53. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15
54. S. Cristol, J.F. Paul, E. Payen, D. Bougeard, S. Clèmendot, and H. Hutschka J. Phys. Chem. B 104 2000 11220
55. S. Cristol, J.F. Paul, E. Payen, D. Bougeard, S. Clèmendot, and H. Hutschka J. Phys. Chem. B 106 2002 5659
56. J.F. Paul, and E. Payen J. Phys. Chem. B 107 2003 4057
57. A. Travert, H. Nakamura, R.A. van Santen, S. Crisol, J.F. Paul, and E. Payen J. Am. Chem. Soc. 124 2002 7084
58. Y.-W. Li, X.-Y. Pang, and B. Delmon J. Mol. Catal. A: Chem. 169 2001 259
59. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery J. Compt. Chem. 14 1993 1347
60. Y.-W. Li, X.-Y. Pang, and B. Delmon J. Phys. Chem. A 104 2000 11375
61. H. Orita, K. Uchida, and N. Itoh J. Mol. Catal. A: Chem. 195 2003 173
62. H. Orita, K. Uchida, and N. Itoh J. Mol. Catal. A: Chem. 193 2003 197
63. P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, and H. Toulhoat J. Catal. 189 2000 129
64. P. Raybaud, J. Hafner, G. Kresse, S. Kasztelan, and H. Toulhoat J. Catal. 190 2000 128
65. T. Atoguchi, and S. Yao J. Mol. Catal. A 191 2003 281
66. T. Vreven, and K. Morokuma J. Comp. Chem. 21 2000 1419 and references therein
67. I. Milas, and M.A.C. Nascimento Chem. Phys. Lett. 338 2001 67
68. I. Milas, and M.A.C. Nascimento Chem. Phys. Lett. 373 2003 379
69. I. Czekaj, K. Hermann, and M. Witko Surf. Sci. 525 2003 33
70. I. Czekaj, K. Hermann, and M. Witko Surf. Sci. 542 2003 85
71. I. Czekaj, M. Witko, and K. Hermann Surf. Sci. 525 2003 46
72. N. Cruz Hernández, and J. Fernández Sanz J. Phys. Chem. B 105 2001 12111
73. W. Smith, and T. Forester J. Mol. Graph 14 1996 136
74. T. Hoeft, M. Kittel, M. Polcik, S. Bao, R.L. Toomes, J.-H. Kang, D.P. Woodruff, M. Pascal, and C.L.A. Lamont Phys. Rev. Lett. 87 2001 086101
75. C. Di Valentin, G. Pacchioni, T. Bredow, D. Dominguez-Ariza, and F. Illas J. Chem. Phys. 117 2002 2299
76. S. Borowski, S. Thiel, T. Klüner, H.-J. Freund, R. Tisma, and H. Lederer Comp. Phys. Comm. 143 2002 162
77. J. Primera, M. Sánchez, M. Romero, A. Sierraalta, and F. Ruette J. Mol. Struct. (Theochem.) 469 1999 177 and references therein
78. M. Romero, M. Sánchez, A. Sierraalta, L. Rincón, and F. Ruette J. Chem. Inf. Comp. Sci. 39 1999 543
79. F. Ruette, C. González, and A. Octavio J. Mol. Struct. (Theochem.) 537 2001 17
80. F. Ruette, S.A.M. Marcantognini, and V.V. Karasiev J. Mol. Struct. (Theochem.) 636 2003 15
81. F. Ruette, M. Sánchez, G. Martorell, C. González, R. Añez, A. Sierraalta, L. Rincón, and C. Mendoza Int. J. Quantum Chem. 96 2004 321
82. R. Martínez, F. Brito, M.L. Araujo, F. Ruette, and A. Sierraalta Int. J. Quantum Chem. 97 2004 854
83. F.M. Poveda, J. Fernández-Sanz, and F. Ruette J. Mol. Catal. A 191 2003 101
84. A. Sierraalta, F. Ruette, and E. Machado Int. J. Quantum Chem. 70 1998 113
85. F. Ruette, F.M. Poveda, A. Sierraalta, and J. Rivero Surf. Sci. 349 1996 241
86. L. Rincón, and R. Almeida Chem. Phys. Lett. 323 2000 416
87. F. Ruette, M. Sánchez, C. Mendoza, A. Sierraalta, G. Martorell, and C. González Int. J. Quantum Chem. 96 2004 303
88. G.O.A. Janssens, B.G. Baekelandt, H. Toufar, W.J. Mortier, and R.A. Schoonheydt J. Phys. Chem. 99 1995 3251
89. L. Leherte, J.M. Andre, D.P. Vercauteren, and E.G. Derouane J. Mol. Catal. 54 1989 426
90. A. Chatterjee, and T. Iwasaki J. Phys. Chem. A 103 1999 9857
91. T.R. Brueva, I.V. Mishin, and G.I. Kapustin Thermochim. Acta 379 2001 15
92. S. Berán Z. Phys. Chem. Neue Folge 137 1983 89
93. F. Blanco, G. Urbina-Villalba, and M.M. Ramírez de Agudelo Mol. Simulat. 14 1995 165
94. A. Redondo, and P.J. Hay J. Phys. Chem. 97 1993 11754
95. E.G. Derouane, and J.G. Fripiat Zeolites 5 1985 165
96. J.G. Fripiat, F. Berger-André, J.M. André, and E.G. Derouane Zeolites 3 1983 306
97. A.E. Alvarado-Swaisgood, M.K. Barr, P.J. Hay, and A. Redondo J. Phys. Chem. 95 1991 10031
98. S.R. Losinger, A.K. Chakraborty, D.N. Theodorou, and A.T. Bell Catal. Lett. 11 1991 209
99. D.H. Olson, N. Khosrovani, A.W. Peters, and B.H. Toby J. Phys. Chem. B 104 2000 4844
100. O.H. Han, C.-S. Kim, and S.B. Hong Angew. Chem. Int. Ed. 41 2002 469
101. P. Manrique, Z. Perdomo, Modeling location of Al atoms on a MFI zeolita used in oil refinery, Unpublished Undergraduate Thesis.
102. A. Chatterjee, and A.K. Chandra J. Mol. Catal. A 119 1997 51
103. A. Corma, V. Fornés, and F. Rey Appl. Catal. 59 1990 267
104. M.J. Remy, D. Stanica, G. Poncelet, E.J.P. Feijen, P.J. Grobet, J.A. Martens, and P.A. Jacobs J. Phys. Chem. 100 1996 12440
105. J.A. van Bokhoven, H. Sambe, D.E. Ramaker, and D.C. Koningsberger J. Phys. Chem. B 103 1999 7557
106. G. Catana, D. Baetens, T. Mommaerts, R.A. Schoonheydt, and B.M. Weckhuysen J. Phys. Chem. B 105 2001 4904
107. O. Bortnovsky, Z. Sobalík, B. Wichterlová, and Z. Bastl J. Catal. 210 2002 171
108. P.J. Kunkeler, B.J. Zuurdeeg, J.C. van der Waal, J.A. van Bokhoven, D.C. Koningsberger, and H. van Bekkum J. Catal. 180 1998 234
109. Gaussian 98, Revision A.11.4, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M. W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian, Inc., Pittsburgh, PA, 2002.
110. L. Benco, T. Demuth, J. Hafner, F. Hutschka, and H. Toulhoat J. Catal. 209 2002 480
111. M.P. Bernstein, J.P. Dworkin, S.A. Sandford, G.W. Cooper, and L.J. Allamandola Nature 416 2002 401
112. M.P. Bernstein, J.E. Elsila, J.P. Dworkin, S.A. Sandford, L.J. Allamandola, and R.N. Zare Nature 576 2002 1115
113. M.H. Engel, and S.A. Macko Nature 389 1997 265
114. C. Mendoza, F. Ruette, G. Martorell, and L.S. Rodríguez Astrophys. J. 601 2004 L59
115. W.H. Sorrell Astrophys. J. 555 2001 L129
116. D.E. Woon Astrophys. J. 571 2002 177
117. C.H. Reynolds J. Mol. Struct. (Theochem.) 40 1997 267