Computational Investigation of the Lewis Acidity in Three-Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P

American Chemical Society (ACS) - Tập 118 Số 35 - Trang 7526-7534 - 2014
Ho Viet Thang1, Miroslav Rubeš2, Ota Bludský3, Petr Nachtigall2
1Department of Physical and Macromolecular Chemistry, Faculty of Sciences, Charles University, Hlavova 8, 128 40 Prague 2, Czech Republic
2Department of Physical and Macromolecular#R#Chemistry, Faculty of Sciences, Charles University, Hlavova 8, 128 40 Prague 2, Czech Republic
3Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 166 10 Praha 6, Czech Republic

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Tài liệu tham khảo

Corma A., 1995, Chem. Rev., 95, 559, 10.1021/cr00035a006

Kubicka D., 2013, Catal. Rev., 55, 1, 10.1080/01614940.2012.685811

Valtchev V., 2013, Chem. Soc. Rev., 42, 263, 10.1039/C2CS35196J

Perez-Ramirez J., 2012, Nat. Chem., 4, 250, 10.1038/nchem.1310

Roth W. J., 2011, Catal. Sci. Technol., 1, 43, 10.1039/c0cy00027b

Roth W. J., 2011, J. Am. Chem. Soc., 133, 6130, 10.1021/ja200741r

Roth W. J., 2013, Nat. Chem., 5, 628, 10.1038/nchem.1662

10.1021/ja410844f

Chlubna P., 2013, Chem. Mater., 25, 542, 10.1021/cm303260z

Jo C., 2013, Catal. Sci. Technol., 3, 2119, 10.1039/c3cy00146f

Koo J. B., 2010, J. Catal., 276, 327, 10.1016/j.jcat.2010.09.024

Nachtigall P., 2012, Phys. Chem. Chem. Phys., 14, 1552, 10.1039/C2CP23237E

Nachtigallova D., 2004, Phys. Chem. Chem. Phys., 6, 5580, 10.1039/B414296A

Boscoboinik J. A., 2012, Angew. Chem., Int. Ed., 51, 6005, 10.1002/anie.201201319

Boscoboinik J. A., 2013, J. Phys. Chem. C, 117, 13547, 10.1021/jp405533s

Nachtigall P., 2009, Phys. Chem. Chem. Phys., 11, 791, 10.1039/B812873A

Paillaud J.-L., 2004, Science, 304, 990, 10.1126/science.1098242

Corma A., 2004, Chem. Commun.

Shvets O. V., 2013, Microporous Mesoporous Mater., 182, 229, 10.1016/j.micromeso.2013.03.023

Kresse G., 1993, Phys. Rev. B, 48, 13115, 10.1103/PhysRevB.48.13115

Perdew J., 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Blochl P. E., 1994, Phys. Rev. B, 50, 17953, 10.1103/PhysRevB.50.17953

Kresse G., 1999, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758

Grimme S., 2006, J. Comput. Chem., 27, 1787, 10.1002/jcc.20495

Lee K., 2010, Phys. Rev. B, 82, 081101, 10.1103/PhysRevB.82.081101

Bludsky O., 2003, J. Phys. Chem. A, 107, 10381, 10.1021/jp036504b

http://www.iza-structure.org/databases/.

Nachtigallova D., 1999, Phys. Chem. Chem. Phys., 1, 2019, 10.1039/a900214f

Nachtigall P., 2006, Appl. Catal., A, 307, 118, 10.1016/j.apcata.2006.03.020

Woon D., 1993, J. Chem. Phys., 98, 1358, 10.1063/1.464303

Halkier A., 1998, Chem. Phys. Lett., 286, 243, 10.1016/S0009-2614(98)00111-0

Weigend F., 2005, Phys. Chem. Chem. Phys., 7, 3297, 10.1039/b508541a

Boys S., 1970, Mol. Phys., 19, 553, 10.1080/00268977000101561

Bludsky O., 2008, J. Chem. Phys., 128, 114102, 10.1063/1.2890968

Ho T., 1996, J. Chem. Phys., 104, 2584, 10.1063/1.470984

Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.Gaussian 09,Revision D.01;Gaussian Inc.:Wallingford, CT, 2009.

Werner, H. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; L.Cooper, D.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklaß, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.MOLPRO, a package of ab initio programs.

TURBOMOLEV6.5 2013, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989–2007, TURBOMOLE GmbH, since 2007; available fromhttp://www.turbomole.com.

Klimes J., 2012, J. Chem. Phys., 137, 120901, 10.1063/1.4754130

10.1039/C3CP54738H

10.1016/j.cattod.2013.10.036

Savitz S., 1999, J. Phys. Chem. B, 103, 3687, 10.1021/jp990157h

Čičmanec P., 2013, Adsorption, 19, 381, 10.1007/s10450-012-9461-8

Kucera J., 2003, Phys. Chem. Chem. Phys., 5, 3311, 10.1039/B304332K

Nachtigallova D., 2006, Phys. Chem. Chem. Phys., 8, 4849, 10.1039/B612238H

Arean C. O., 2007, Phys. Chem. Chem. Phys., 9, 4657, 10.1039/b709073k

Grajciar L., 2010, Phys. Chem. Chem. Phys., 12, 1497, 10.1039/b917969k

10.1021/cr400600f

Nachtigall P., 2007, J. Phys. Chem. C, 111, 11353, 10.1021/jp0716785