Applications of quantum chemical methods in zeolite science

Studies in Surface Science and Catalysis

Volumn 168, Issue , 2007, Pages 701-736

  Nachtigall, Petr ^a   Sauer, Joachim ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 37349034617     PISSN: 01672991     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1016/S0167-2991(07)80808-1     Document Type: Chapter

References (145)

1. J. Sauer, Chem. Rev. 89 (1989) 199.
2. Modelling of Structure and Reactivity in Zeolites, C.R.A. Catlow (ed.) Academic Press, London, 1992.
3. Computer Modelling of Microporous Materials, C.R. Catlow, R.A.v. Santen, B. Smit (eds.), Elsevier, Amsterdam, 2004.
4. J. Sauer, P. Ugliengo, E. Garrone and V.R. Saunders, Chem. Rev. 94 (1994) 2095.
5. C.J. Cramer, Essentials of Computational Chemistry - Theory and Models, Wiley, Chichester, 2002.
6. A. Szabo, N.S. Ostlund, Modern Quantum Chemistry, Dover Publications Inc., Mineola, 1996.
7. W. Koch, M.C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000.
8. J. Cizek, Adv. Chem. Phys. 14 (1969) 35.
9. C. Moller and M.S. Plesset, Phys. Rev. 46 (1934) 618.
10. M. Feyereisen, G. Fitzgerald and A. Komornicki, Chem. Phys. Lett. 208 (1993) 359.
11. P. Hohenberg and W. Kohn. Phys. Rev. B136 (1964) 864.
12. W. Kohn and L.J. Sham, Phys. Rev. A 140 (1965) 1133.
13. S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58 (1980) 1200.
14. P.A.M. Dirac, Proc. Cambridge Philos. Soc. 26 (1930) 376.
15. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
16. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B: Condens. Matter 37 (1988) 785.
17. J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
18. J.P. Perdew, J.A. Chewary, S.H. Vosko, K.A. Jackson, M.R. Pedersen, D.J. Singh and C. Fiolhais, Phys. Rev. B 46 (1992) 6671.
19. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.
20. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
21. J. Paier, R. Hirschl, M. Marsman and G. Kresse, J. Chem. Phys. 122 (2005) 234102.
22. S. Grimme, J. Comput. Chem. 25 (2004) 1463.
23. G.T. Velde, F.M. Bickelhaupt, E.J. Baerends, C.F. Guerra, S.J.A. Van Gisbergen, J.G. Snijders and T. Ziegler, J. Comput. Chem. 22 (2001) 931.
24. B. Delley, J. Chem. Phys. 113 (2000) 7756.
25. S.F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553.
26. M. Sierka and J. Sauer, J. Chem. Phys. 112 (2000) 6983.
27. U. Eichler, C. Kölmel and J. Sauer, J. Comput. Chem. 18 (1997) 463.
28. J. Sauer and M. Sierka, J. Comput. Chem. 21, (2000) 1470.
29. V.A. Nasluzov, E.A. Ivanova, A.M. Shor, G.N. Vayssilov, U. Birkenheuer and N. Rosch, J. Phys. Chem. B 107 (2003) 2228.
30. V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I.J. Bush, P. D'Arco and M. Llunell, CRYSTAL03, 2003.
31. G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6 (1996) 15.
32. E. Apra, R. Dovesi, C. Freyriafava, C. Pisani, C. Roetti and V.R. Saunders, Modelling Simulation Mater. Sci. Eng. 1 (1993) 297.
33. J.C. White and A.C. Hess, J. Phys. Chem. 97 (1993) 8703.
34. J.C. White and A.C. Hess, J. Phys. Chem. 97 (1993) 6398.
35. L. Campana, A. Selloni, J. Weber, A. Pasquarello, I. Papai and A. Goursot, Chem. Phys. Lett. 226 (1994) 245.
36. L. Campana, A. Selloni, J. Weber and A. Goursot, J. Phys. Chem. 99 (1995) 16351.
37. F. Filippone, F. Buda, S. Iarlori, G. Moretti and P. Porta, J. Phys. Chem. 99 (1995) 12883.
38. M. Brändle, J. Sauer, R. Dovesi and N. Harrison, J. Chem. Phys. 109 (1998) 10379.
39. X. Solans-Monfort, M. Sodupe, V. Branchadell, J. Sauer, R. Orlando and P. Ugliengo, J. Phys. Chem. B 109 (2005) 3539.
40. C. Pisani, R. Dovesi, C. Roetti, M. Causa, R. Orlando, S. Casassa and V.R. Saunders, Int. J. Quant. Chem. 77 (2000) 1032.
41. P.E. Blochl, Phys. Rev. B 50 (1994) 17953.
42. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Modern Phys. 64 (1992) 1045.
43. J. Hafner, L. Benco and T. Bucko, Topics Catal. 37 (2006) 41.
44. F. Haase and J. Sauer, Microporous Mesoporous Mater. 35-6 (2000) 379.
45. C. Tuma and J. Sauer, Angew. Chem. Int. Ed. 44 (2005) 4769.
46. M. Boronat, C.M. Zicovich-Wilson, P. Viruela and A. Corma, Chem. Eur. J. 7 (2001) 1295.
47. F. Haase and J. Sauer, J. Am. Chem. Soc. 117 (1995) 3780.
48. J.R. Hill, C.R. Freeman and B. Delley, J. Phys. Chem. A 103 (1999) 3772.
49. M. Sierka and J. Sauer, Faraday Discussions (1997) 41.
50. M. Svensson, S. Humbel, R.D.J. Froese, T. Matsubara, S. Sieber and K. Morokuma, J. Phys. Chem. 100 (1996) 19357.
51. E.V. Stefanovich and T.N. Truong, J. Phys. Chem. B 102 (1998) 3018.
52. P. Treesukol, J. Limtrakul and T.N. Truong, J. Phys. Chem. B 105 (2001) 2421.
53. L.A. Curtiss, K. Raghavachari, P.C. Redfern and J.A. Pople, J. Chem. Phys. 106 (1997) 1063.
54. F. Meyer, Y.M. Chen and P.B. Armentrout, J. Am. Chem. Soc. 117 (1995) 4071.
55. N.F. Dalleska, K. Honma, L.S. Sunderlin and P.B. Armentrout, J. Am. Chem. Soc. 116 (1994) 3519.
56. K. Koszinowski, D. Schroder, H. Schwarz, M.C. Holthausen, J. Sauer, H. Koizumi and P.B. Armentrout, Inorg. Chem. 41 (2002) 5882.
57. A.P. Scott and L. Radom, J. Phys. Chem. 100 (1996) 16502.
58. D.A. McQuarrie, Statistical Mechanics, Harper Collins Publishers Inc., New York, 1976.
59. W.F. Schneider, K.C. Hass, R. Ramprasad and J.B. Adams, J. Phys. Chem. B 102 (1998) 3692.
60. Y. Yokomichi, T. Yamabe, H. Ohtsuka and T. Kakumoto, J. Phys. Chem. 100 (1996) 14424.
61. B.L. Trout, A.K. Chakraborty and A.T. Bell, J. Phys. Chem. 100 (1996) 17582.
62. N.U. Zhanpeisov, H. Nakatsuji, M. Hada, H. Nakai and M. Anpo, Catal. Lett. 42 (1996) 173.
63. X. Solans-Monfort, V. Branchadell and M. Sodupe, J. Phys. Chem. A 104 (2000) 3225.
64. A. Gervasini, C. Picciau and A. Auroux, Microporous Mesoporous Mater. 35-6 (2000) 457.
65. M. Davidova, D. Nachtigallova, P. Nachtigall and J. Sauer, J. Phys. Chem. B 108 (2004) 13674.
66. J. Sauer, Proton Transfer in Zeolites, in Handbook of Hydrogen Transfer, Vol. 2 Wiley-VCH, Weinheim, 2006, 685.
67. C. Tuma and J. Sauer, Chem. Phys. Lett. 387 (2004) 388.
68. D.H. Olson, W.O. Haag and W.S. Borghard, Microporous Mesoporous Mater. 35-36 (2000) 435.
69. C.C. Lee, R.J. Gorte and W.E. Farneth, J. Phys. Chem. B 101 (1997) 3811.
70. A.C. Scheiner, J. Baker and J.W. Andzelm, J. Comput. Chem. 18 (1997) 775.
71. O. Bludsky, M. Silhan, P. Nachtigall, T. Bucko, L. Benco and J. Hafner, J. Phys. Chem. B 109 (2005) 9631.
72. C. Lo and B.L. Trout. J. Catal. 227 (2004) 77.
73. P. Ugliengo, B. Civalleri, C.M. Zicovich-Wilson and R. Dovesi, Chem. Phys. Lett. 318 (2000) 247.
74. Y. Jeanvoine, J.G. Angyan, G. Kresse and J. Hafner, J. Phys. Chem. B 102 (1998) 5573.
75. T. Demuth, J. Hafner, L. Benco and H. Toulhoat, J. Phys. Chem. B 104 (2000) 4593.
76. L. Benco, T. Demuth, J. Hafner and F. Hutschka, J. Chem. Phys. 111 (1999) 7537.
77. E. Fois, A. Gamba and G. Tabacchi, J. Phys. Chem. B 102 (1998) 3974.
78. L.J. Smith, A. Davidson and A.K. Cheetham, Catal. Lett. 49 (1997) 143.
79. R. Shah, J.D. Gale and M.C. Payne, Phase Transitions 61 (1997) 67.
80. X. Rozanska, R.A. van Santen, T. Demuth, F. Hutschka and J. Hafner, J. Phys. Chem. B 107 (2003) 1309.
81. R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem. 100 (1996) 11688.
82. F. Pascale, P. Ugliengo, B. Civalleri, R. Orlando, P. D'Arco and R. Dovesi, J. Chem. Phys. 117 (2002) 5337.
83. V. Bolis, M. Broyer, A. Barbaglia, C. Busco, G.M. Foddanu and P. Ugliengo, J. Mol. Catal. A. 204 (2003) 561.
84. B. Civalleri, A.M. Ferrari, M. Llunell, R. Orlando, M. Merawa and P. Ugliengo, Chem. Mater. 15 (2003) 3996.
85. X. Solans-Monfort, V. Branchadell, M. Sodupe, C.M. Zicovich-Wilson, E. Gribov, G. Spoto, C. Busco and P. Ugliengo, J. Phys. Chem. B 108 (2004) 8278.
86. P. Ugliengo, C. Busco, B. Civalleri and C.M. Zicovich-Wilson, Mol. Phys. 103 (2005) 2559.
87. F.J. Torres, B. Civalleri, C. Pisani and P. Ugliengo, J. Phys. Chem. B 110 (2006) 10467.
88. F. Birch, Phys. Rev. 71 (1947) 809.
89. M. Bernasconi, G.L. Chiarotti, P. Focher, S. Scandolo, E. Tosatti and M. Parrinello, J. Phys. Chem. Solids 56 (1995) 501.
90. C. Tuma and J. Sauer, Phys. Chem. Chem. Phys. 8 (2006) 3955.
91. G. Engelhardt and D. Michel, High-Resolution Solid-State NMR of Silicates and Zeolites, Wiley, Chichester, 1987.
92. M. Hunger and W. Wang, Adv. Catal. 50 (2006) 149.
93. G. Engelhardt and R. Radeglia, Chem. Phys. Lett. 108 (1984) 271.
94. B. Bussemer, K.P. Schröder and J. Sauer, Sol. State Nucl. Magn. Reson. 9 (1997) 155.
95. L.M. Bull, B. Bussemer, T. Anupold, A. Reinhold, A. Samoson, J. Sauer, A.K. Cheetham and R. Dupree, J. Am. Chem. Soc. 122 (2000) 4948.
96. M. Häser, R. Ahlrichs, H.P. Baron, P. Weis and H. Horn, Theor. Chim. Acta, Berlin 83 (1992) 455.
97. M. Profeta, F. Mauri and C.J. Pickard, J. Am. Chem. Soc. 125 (2003) 541.
98. L.M. Bull, A.K. Cheetham, T. Anupold, A. Reinhold, A. Samoson, J. Sauer, B. Bussemer, Y. Lee, S. Gann, J. Shore, A. Pines and R. Dupree, J. Am. Chem. Soc. 120 (1998) 3510.
99. E. Lippmaa, A. Samoson and M. Magi, J. Am. Chem. Soc. 108 (1986) 1730.
100. J. Kucera and P. Nachtigall, Microporous Mesoporous Mater. 85 (2005) 279.
101. G. Valerio and A. Goursot, J. Phys. Chem. B 103 (1999) 51.
102. D. Nachtigallova, P. Nachtigall and J. Sauer, Phys. Chem. Chem. Phys. 3 (2001) 1552.
103. L. Barbosa, R.A. van Santen and J. Hafner, J. Am. Chem. Soc. 123 (2001) 4530.
104. J.R. Hill and J. Sauer, J. Phys. Chem. 99 (1995) 9536.
105. L. Benco, T. Bucko, J. Hafner and H. Toulhoat, J. Phys. Chem. B 109 (2005) 22491.
106. P. Nachtigall and R. Bulanek, Appl. Catal. A-Gen. 307 (2006) 118.
107. E. Garrone, R. Bulanek, K. Frolich, C. OteroArean, M. RodriguezDelgado, G.T. Palomino, D. Nachtigallova; P. Nachtigall, J. Phys. Chem. B. 110, (2006), 22542.
108. J. Kucera and P. Nachtigall, Phys. Chem. Chem. Phys. 5 (2003) 3311.
109. K.I. Hadjiivanov and G.N. Vayssilov, Adv. Catal. 47 (2002) 307.
110. A. Zecchina and C.O. Arean, Chem. Soc. Rev. 25 (1996) 187.
111. A.J. Lupinetti, V. Jonas, W. Thiel, S.H. Strauss and G. Frenking, Chem. Eur. J. 5 (1999) 2573.
112. A.S. Goldman and K. Krogh-Jespersen, J. Am. Chem. Soc. 118 (1996) 12159.
113. A.M. Ferrari; P. Ugliengo; E. Garrone, J. Chem. Phys., 105, (1996), 4129.
114. A.M. Ferrari; K. M. Neyman; N. Rosch, J. Phys. Chem. B, 101, (1997), 9292.
115. R. Ramprasad, W.F. Schneider, K.C. Hass and J.B. Adams, J. Phys. Chem. B 101 (1997) 1940.
116. M. Davidova, D. Nachtigallova, R. Bulanek and P. Nachtigall, J. Phys. Chem. B 107 (2003) 2327.
117. O. Bludsky, M. Silhan, D. Nachtigallova and P. Nachtigall, J. Phys. Chem. A 107 (2003) 10381.
118. O. Bludsky, M. Silhan and P. Nachtigall, J. Chem. Phys. 117 (2002) 9298.
119. D. Nachtigallova, P. Nachtigall and O. Bludsky, Phys. Chem. Chem. Phys. 6 (2004) 5580.
120. D. Nachtigallova, O. Bludsky, C. Otero Arean, R. Bulanek and P. Nachtigall, Phys. Chem. Chem. Phys. 8 (2006) 4849.
121. B.C. Johnson, C.A. Gonzales, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett. 221 (1994) 100.
122. M. Sierka and J. Sauer, J. Phys. Chem. B 105 (2001) 1603.
123. R.A. van Santen and G.J. Kramer, Chem. Rev. 95 (1995) 637.
124. B. Arstad and S. Kolboe, J. Am. Chem. Soc. 123 (2001) 8137.
125. J. F. Haw, W. Song, D.M. Marcus and J.B. Nicholas, Acc. Chem. Res. 36 (2003) 317.
126. F. Haase, J. Sauer and J. Hutter, Chem. Phys. Lett. 266 (1997) 397.
127. I. Stich, J.D. Gale, K. Terakura and M.C. Payne, J. Am. Chem. Soc. 121 (1999) 3292.
128. J. Sauer, M. Sierka and F. Haase, Acidic Catalysis by Zeolites. Ab initio Modeling of Transition Structures, in Transition State Modeling for Catalysis, D.G. Truhlar, K., Morokuma, (eds.), American Chemical Society, Washington, 1999, 358.
129. E. Nusterer, P.E. Blöchl and K. Schwarz, Chem. Phys. Lett. 253 (1996) 448.
130. E. Sandre, M.C. Payne, I. Stich and J.D. Gale, Determination of Transition State Structures Using Large Scale Ab intio Techniques, in Transition State Modeling for Catalysis, D.G. Truhler, K. Morokuma, (eds.), American Chemical Society, Washington, 1999, 346.
131. D. Lesthaeghe, V. Van Speybroeck, G.B. Marin and M. Waroquier, Angew. Chem. Int. Ed. 45 (2006) 1714.
132. E.A. Carter, G. Ciccotti, J.T. Hynes and R. Kapral, Chem. Phys. Lett. 156 (1989) 472.
133. S.R. Blaszkowski and R.A. van Santen, J. Am. Chem. Soc. 119 (1997) 5020.
134. C. Lo, C.A. Giurumescu, R. Radhakrishnan and B.L. Trout, Mol. Phys. 102 (2004) 281.
135. C. Dellago, P.G. Bolhuis, F.S. Csajka and D. Chandler, J. Chem. Phys. (1998) 1964.
136. C. Lo, R. Radhakrishnan and B.L. Trout, Catal. Today 102 (2005) 93.
137. T.T.N. Tajima, F. Toyama, K. Hirao, J. Am. Chem. Soc. 120 (1998) 8222.
138. M. Boronat, P. Viruela and A. Corma, J. Phys. Chem. A 102 (1998) 982.
139. M. Boronat, P.M. Viruela and A. Corma, J. Am. Chem. Soc. 126 (2004) 3300.
140. T.H. Dunning, J. Chem. Phys. 90 (1989) 1007.
141. M. Dolg, U. Wedig, H. Stoll and H. Preuss, J. Chem. Phys. 86 (1987) 866.
142. A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
143. M. Krossner and J. Sauer, J. Phys. Chem. 100 (1996) 6199.
144. S.A. Zygmunt, L.A. Curtiss and L.E. Iton, J. Phys. Chem. B 105 (2001) 3034.
145. M.V. Vener, X. Rozanska and J. Sauer, Phys. Chem. Chem. Phys. In preparation.