Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER

L. Grajciar1, C. O. Areán2, A. Pulido1, P. Nachtigall1
1Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, Prague 2, Czech Republic
2Departamento de Química, Universidad de las Islas Baleares, E-07122 Palma de Mallorca, Spain

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citation_author=E. G. Derouane; citation_author=G. Crehan; citation_author=C. J. Dillon; citation_author=D. Bethell; citation_author=H. He; citation_author=S. B. Derouane-Abd Hamid; citation_journal_title=J. Catal.; citation_volume=194; citation_pages=410;citation_publication_date=2000;

citation_author=S. Rossini; citation_journal_title=Catal. Today; citation_volume=77; citation_pages=467;citation_publication_date=2003;

citation_author=A. Corma; citation_journal_title=J. Catal.; citation_volume=216; citation_pages=298;citation_publication_date=2003;

citation_author=G. Busca; citation_journal_title=Chem. Rev.; citation_volume=107; citation_pages=5366;citation_publication_date=2007;

citation_author=Y. S. Jin; citation_author=A. Auroux; citation_author=J. C. Vedrine; citation_journal_title=Appl. Catal.; citation_volume=37; citation_pages=1;citation_publication_date=1988;

citation_author=K. S. N. Reddy; citation_author=B. S. Rao; citation_author=V. P. Shiralkar; citation_journal_title=Appl. Catal., A; citation_volume=95; citation_pages=53;citation_publication_date=1993;

citation_author=A. Feller; citation_author=J. A. Lercher; citation_journal_title=Adv. Catal.; citation_volume=48; citation_pages=229;citation_publication_date=2004;

citation_author=A. Corma; citation_journal_title=Chem. Rev.; citation_volume=95; citation_pages=559;citation_publication_date=1995;

citation_author=J. Aguilar; citation_author=S. B. C. Pergher; citation_author=C. Detoni; citation_author=A. Corma; citation_author=F. V. Melo; citation_author=E. Sastre; citation_journal_title=Catal. Today; citation_volume=133–135; citation_pages=667;citation_publication_date=2008;

citation_author=J. Pérez-Pariente; citation_author=E. Sastre; citation_author=V. Fornes; citation_author=J. A. Martens; citation_author=P. A. Jacobs; citation_author=A. Corma; citation_journal_title=Appl. Catal.; citation_volume=69; citation_pages=125;citation_publication_date=1991;

citation_author=P. Nortier; citation_author=A. P. Borosy; citation_author=M. Allavena; citation_journal_title=J. Phys. Chem. B; citation_volume=101; citation_pages=1347;citation_publication_date=1997;

citation_author=M. Brändle; citation_author=J. Sauer; citation_journal_title=J. Am. Chem. Soc.; citation_volume=120; citation_pages=1556;citation_publication_date=1998;

citation_author=W. E. Farneth; citation_author=R. J. Gorte; citation_journal_title=Chem. Rev.; citation_volume=95; citation_pages=615;citation_publication_date=1995;

citation_author=E. A. Paukshtis; citation_author=E. N. Yurchenko; citation_journal_title=React. Kinet. Catal. Lett.; citation_volume=16; citation_pages=131;citation_publication_date=1981;

citation_author=M. A. Makarova; citation_author=K. M. Alghefaili; citation_author=J. Dwyer; citation_journal_title=J. Chem. Soc., Faraday Trans.; citation_volume=90; citation_pages=383;citation_publication_date=1994;

citation_author=A. Zecchina; citation_author=C. O. Arean; citation_journal_title=Chem. Soc. Rev.; citation_volume=25; citation_pages=187;citation_publication_date=1996;

citation_author=A. Zecchina; citation_author=G. Spoto; citation_author=S. Bordiga; citation_journal_title=Phys. Chem. Chem. Phys.; citation_volume=7; citation_pages=1627;citation_publication_date=2005;

citation_author=D. Nachtigallova; citation_author=L. Vrbka; citation_author=O. Bludsky; citation_author=P. Nachtigall; citation_journal_title=Phys. Chem. Chem. Phys.; citation_volume=10; citation_pages=4189;citation_publication_date=2008;

citation_author=P. Nachtigall; citation_author=O. Bludsky; citation_author=L. Grajciar; citation_author=D. Nachtigallova; citation_author=M. R. Delgado; citation_author=C. O. Arean; citation_journal_title=Phys. Chem. Chem. Phys.; citation_volume=11; citation_pages=791;citation_publication_date=2009;

citation_author=J. Datka; citation_author=B. Sulikowski; citation_author=B. Gil; citation_journal_title=J. Phys. Chem.; citation_volume=100; citation_pages=11242;citation_publication_date=1996;

citation_author=W. P. J. H. Jacobs; citation_author=H. Jobic; citation_author=J. H. M. C. Vanwolput; citation_author=R. A. van Santen; citation_journal_title=Zeolites; citation_volume=12; citation_pages=315;citation_publication_date=1992;

citation_author=C. O. Arean; citation_author=A. A. Tsyganenko; citation_author=O. V. Manoilova; citation_author=G. T. Palomino; citation_author=M. P. Mentruit; citation_author=E. Garrone; citation_journal_title=Chem. Commun.; citation_pages=455;citation_publication_date=2001;

citation_author=J. Datka; citation_author=B. Gil; citation_author=T. Domagala; citation_author=K. Gora-Marek; citation_journal_title=Microporous Mesoporous Mater.; citation_volume=47; citation_pages=61;citation_publication_date=2001;

citation_author=N. Y. Topsøe; citation_author=K. Pedersen; citation_author=E. G. Derouane; citation_journal_title=J. Catal.; citation_volume=70; citation_pages=41;citation_publication_date=1981;

citation_author=L. M. Kustov; citation_author=V. B. Kazansky; citation_author=S. Beran; citation_author=L. Kubelkova; citation_author=P. Jiru; citation_journal_title=J. Phys. Chem.; citation_volume=91; citation_pages=5247;citation_publication_date=1987;

citation_author=A. Zecchina; citation_author=S. Bordiga; citation_author=G. Spoto; citation_author=D. Scarano; citation_author=G. Petrini; citation_author=G. Leofanti; citation_author=M. Padovan; citation_author=C. O. Arean; citation_journal_title=J. Chem. Soc., Faraday Trans.; citation_volume=88; citation_pages=2959;citation_publication_date=1992;

citation_author=M. Jia; citation_author=H. Lechert; citation_author=H. Forster; citation_journal_title=Zeolites; citation_volume=12; citation_pages=32;citation_publication_date=1992;

citation_author=R. Beaumont; citation_author=D. Barthomeuf; citation_journal_title=J. Catal.; citation_volume=26; citation_pages=218;citation_publication_date=1972;

citation_author=D. Barthomeuf; citation_author=B. Imelik; citation_journal_title=Stud. Surf. Sci. Catal.; citation_volume=5; citation_pages=55;citation_publication_date=1980;

citation_author=C. O. Arean; citation_author=O. V. Manoilova; citation_author=A. A. Tsyganenko; citation_author=G. T. Palomino; citation_author=M. P. Mentruit; citation_author=F. Geobaldo; citation_author=E. Garrone; citation_journal_title=Eur. J. Inorg. Chem.; citation_pages=1739;citation_publication_date=2001;

citation_author=H. Stach; citation_author=J. Janchen; citation_author=H. G. Jerschkewitz; citation_author=U. Lohse; citation_author=B. Parlitz; citation_author=M. Hunger; citation_journal_title=J. Phys. Chem.; citation_volume=96; citation_pages=8480;citation_publication_date=1992;

citation_author=J. P. Shen; citation_author=T. Sun; citation_author=X. W. Yang; citation_author=D. Z. Jiang; citation_author=E. Z. Min; citation_journal_title=J. Phys. Chem.; citation_volume=99; citation_pages=12332;citation_publication_date=1995;

citation_author=B. Gil; citation_author=S. I. Zones; citation_author=S.-J. Hwang; citation_author=M. Bejblova; citation_author=J. Cejka; citation_journal_title=J. Phys. Chem. C; citation_volume=112; citation_pages=2997;citation_publication_date=2008;

citation_author=N. Zilková; citation_author=M. Bejblová; citation_author=B. Gil; citation_author=S. I. Zones; citation_author=A. W. Burton; citation_author=C.-Y. Chen; citation_author=Z. Musilová-Pavlacková; citation_author=G. Kosová; citation_author=J. Cejka; citation_journal_title=J. Catal.; citation_volume=266; citation_pages=79;citation_publication_date=2009;

citation_author=Z. Musilova-Pavlackova; citation_author=M. Kubu; citation_author=A. W. Burton; citation_author=S. I. Zones; citation_author=M. Bejblova; citation_author=J. Cejka; citation_journal_title=Catal. Lett.; citation_volume=131; citation_pages=393;citation_publication_date=2009;

citation_author=B. Gil; citation_author=E. Broclawik; citation_author=J. Datka; citation_author=J. Klinowski; citation_journal_title=J. Phys. Chem.; citation_volume=98; citation_pages=930;citation_publication_date=1994;

citation_author=D. Barthomeuf; citation_journal_title=Mater. Chem. Phys.; citation_volume=17; citation_pages=49;citation_publication_date=1987;

citation_author=P. J. O’Malley; citation_author=J. Dwyer; citation_journal_title=J. Phys. Chem.; citation_volume=92; citation_pages=3005;citation_publication_date=1988;

citation_author=A. G. Pelmenshchikov; citation_author=E. A. Paukshtis; citation_author=V. G. Stepanov; citation_author=V. I. Pavlov; citation_author=E. N. Yurchenko; citation_author=K. G. Ione; citation_author=G. M. Zhidomirov; citation_author=S. Beran; citation_journal_title=J. Phys. Chem.; citation_volume=93; citation_pages=6725;citation_publication_date=1989;

citation_author=A. Redondo; citation_author=P. J. Hay; citation_journal_title=J. Phys. Chem.; citation_volume=97; citation_pages=11754;citation_publication_date=1993;

citation_author=E. Fois; citation_author=A. Gamba; citation_author=G. Tabacchi; citation_journal_title=J. Phys. Chem. B; citation_volume=102; citation_pages=3974;citation_publication_date=1998;

citation_author=M. Sierka; citation_author=J. Sauer; citation_journal_title=J. Phys. Chem. B; citation_volume=105; citation_pages=1603;citation_publication_date=2001;

citation_author=G. J. Kramer; citation_author=R. A. van Santen; citation_journal_title=J. Am. Chem. Soc.; citation_volume=115; citation_pages=2887;citation_publication_date=1993;

citation_author=J. Sauer; citation_journal_title=Chem. Rev.; citation_volume=89; citation_pages=199;citation_publication_date=1989;

citation_author=R. A. van Santen; citation_author=G. J. Kramer; citation_journal_title=Chem. Rev.; citation_volume=95; citation_pages=637;citation_publication_date=1995;

citation_author=P. Treesukol; citation_author=J. P. Lewis; citation_author=J. Limtrakul; citation_author=T. N. Truong; citation_journal_title=Chem. Phys. Lett.; citation_volume=350; citation_pages=128;citation_publication_date=2001;

citation_author=A. Simperler; citation_author=R. G. Bell; citation_author=M. D. Foster; citation_author=A. E. Gray; citation_author=D. W. Lewis; citation_author=M. W. Anderson; citation_journal_title=J. Phys. Chem. B; citation_volume=108; citation_pages=7152;citation_publication_date=2004;

citation_author=E. A. I. Shor; citation_author=A. M. Shor; citation_author=V. A. Nasluzov; citation_author=G. N. Vayssilov; citation_author=N. Rosch; citation_journal_title=J. Chem. Theory Comput.; citation_volume=1; citation_pages=459;citation_publication_date=2005;

citation_author=M. Castella-Ventura; citation_author=Y. Akacem; citation_author=E. Kassab; citation_journal_title=J. Phys. Chem. C; citation_volume=112; citation_pages=19045;citation_publication_date=2008;

citation_author=M. Sierka; citation_author=U. Eichler; citation_author=J. Datka; citation_author=J. Sauer; citation_journal_title=J. Phys. Chem. B; citation_volume=102; citation_pages=6397;citation_publication_date=1998;

citation_author=M. Sierka; citation_author=J. Sauer; citation_journal_title=Faraday Discuss.; citation_volume=106; citation_pages=41;citation_publication_date=1997;

citation_author=U. Eichler; citation_author=M. Brändle; citation_author=J. Sauer; citation_journal_title=J. Phys. Chem. B; citation_volume=101; citation_pages=10035;citation_publication_date=1997;

citation_author=T. Demuth; citation_author=J. Hafner; citation_author=L. Benco; citation_author=H. Toulhoat; citation_journal_title=J. Phys. Chem. B; citation_volume=104; citation_pages=4593;citation_publication_date=2000;

citation_author=C. Lo; citation_author=B. L. Trout; citation_journal_title=J. Catal.; citation_volume=227; citation_pages=77;citation_publication_date=2004;

citation_author=G. Sastre; citation_author=N. Katada; citation_author=K. Suzuki; citation_author=M. Niwa; citation_journal_title=J. Phys. Chem. C; citation_volume=112; citation_pages=19293;citation_publication_date=2008;

citation_author=Y. Jeanvoine; citation_author=J. G. Angyan; citation_author=G. Kresse; citation_author=J. Hafner; citation_journal_title=J. Phys. Chem. B; citation_volume=102; citation_pages=5573;citation_publication_date=1998;

citation_author=P. Ugliengo; citation_author=B. Civalleri; citation_author=C. M. Zicovich-Wilson; citation_author=R. Dovesi; citation_journal_title=Chem. Phys. Lett.; citation_volume=318; citation_pages=247;citation_publication_date=2000;

citation_author=K. Suzuki; citation_author=T. Noda; citation_author=G. Sastre; citation_author=N. Katada; citation_author=M. Niwa; citation_journal_title=J. Phys. Chem. C; citation_volume=113; citation_pages=5672;citation_publication_date=2009;

citation_author=P. A. Vaughan; citation_journal_title=Acta Crystallogr.; citation_volume=21; citation_pages=983;citation_publication_date=1966;

citation_author=O. Bludsky; citation_author=M. Silhan; citation_author=P. Nachtigall; citation_author=T. Bucko; citation_author=L. Benco; citation_author=J. Hafner; citation_journal_title=J. Phys. Chem. B; citation_volume=109; citation_pages=9631;citation_publication_date=2005;

citation_author=F. D. Murnaghan; citation_journal_title=Proc. Natl. Acad. Sci. U. S. A.; citation_volume=30; citation_pages=244;citation_publication_date=1944;

citation_author=F. Birch; citation_journal_title=Phys. Rev.; citation_volume=71; citation_pages=809;citation_publication_date=1947;

citation_author=A. Pulido; citation_author=M. R. Delgado; citation_author=O. Bludsky; citation_author=M. Rubes; citation_author=P. Nachtigall; citation_author=C. O. Arean; citation_journal_title=Energy Environ. Sci.; citation_volume=2; citation_pages=1187;citation_publication_date=2009;

citation_author=G. Kresse; citation_author=J. Hafner; citation_journal_title=Phys. Rev. B: Condens. Matter; citation_volume=48; citation_pages=13115;citation_publication_date=1993;

citation_author=G. Kresse; citation_author=J. Furthmüller; citation_journal_title=Comput. Mater. Sci.; citation_volume=6; citation_pages=15;citation_publication_date=1996;

citation_author=J. P. Perdew; citation_author=K. Burke; citation_author=M. Ernzerhof; citation_journal_title=Phys. Rev. Lett.; citation_volume=77; citation_pages=3865;citation_publication_date=1996;

citation_author=J. P. Perdew; citation_author=K. Burke; citation_author=M. Ernzerhof; citation_journal_title=Phys. Rev. Lett.; citation_volume=78; citation_pages=1396;citation_publication_date=1997;

citation_author=P. E. Blöchl; citation_journal_title=Phys. Rev. B: Condens. Matter; citation_volume=50; citation_pages=17953;citation_publication_date=1994;

citation_author=G. Kresse; citation_author=D. Joubert; citation_journal_title=Phys. Rev. B: Condens. Matter Mater. Phys.; citation_volume=59; citation_pages=1758;citation_publication_date=1999;

citation_author=M. Leslie; citation_author=M. J. Gillan; citation_journal_title=J. Phys. C: Solid State Phys.; citation_volume=18; citation_pages=973;citation_publication_date=1985;

citation_author=U. Eichler; citation_author=C. M. Kölmel; citation_author=J. Sauer; citation_journal_title=J. Comput. Chem.; citation_volume=18; citation_pages=463;citation_publication_date=1997;

citation_author=A. Schafer; citation_author=H. Horn; citation_author=R. Ahlrichs; citation_journal_title=J. Chem. Phys.; citation_volume=97; citation_pages=2571;citation_publication_date=1992;

citation_author=R. Ahlrichs; citation_author=M. Bar; citation_author=M. Haser; citation_author=H. Horn; citation_author=C. Kolmel; citation_journal_title=Chem. Phys. Lett.; citation_volume=162; citation_pages=165;citation_publication_date=1989;

citation_author=O. Treutler; citation_author=R. Ahlrichs; citation_journal_title=J. Chem. Phys.; citation_volume=102; citation_pages=346;citation_publication_date=1995;

citation_author=J. D. Gale; citation_journal_title=J. Chem. Soc., Faraday Trans.; citation_volume=93; citation_pages=629;citation_publication_date=1997;

citation_author=V. Gabova; citation_author=J. Dedecek; citation_author=J. Cejka; citation_journal_title=Chem. Commun.; citation_pages=1196;citation_publication_date=2003;

citation_author=P. Sarv; citation_author=B. Wichterlova; citation_author=J. Cejka; citation_journal_title=J. Phys. Chem. B; citation_volume=102; citation_pages=1372;citation_publication_date=1998;

citation_author=S. Beran; citation_journal_title=J. Phys. Chem.; citation_volume=94; citation_pages=335;citation_publication_date=1990;

citation_author=I. N. Senchenya; citation_author=V. B. Kazansky; citation_author=S. Beran; citation_journal_title=J. Phys. Chem.; citation_volume=90; citation_pages=4857;citation_publication_date=1986;

citation_author=A. G. Pelmenshchikov; citation_author=V. I. Pavlov; citation_author=G. M. Zhidomirov; citation_author=S. Beran; citation_journal_title=J. Phys. Chem.; citation_volume=91; citation_pages=3325;citation_publication_date=1987;

citation_author=G. Sastre; citation_author=V. Fornes; citation_author=A. Corma; citation_journal_title=J. Phys. Chem. B; citation_volume=104; citation_pages=4349;citation_publication_date=2000;