Cationic Zinc Species in ZSM-5 Zeolites: Structure and Stability from Embedded Cluster Modeling

REFERENCES

• Nachtigall , P. 2005 . Stud. Surf. Sci. Catal. , 157 : 243
   Google Scholar
• Sulimov , V.B. , Sushko , P.V. , Edwards , A.H. , Shluger , A.L. and Stoneham , A.M. 2002 . Phys. Rev. B , 66 : 024108
   Google Scholar
• Sherwood , P. , de Vries , A.H. , Guesta , M.F. , Schreckenbach , G. , Catlow , C.R.A. , French , S.A. , Sokol , A.A. , Bromley , S.T. , Thiel , W. , Turner , A.J. , Billeter , S. , Terstegen , F. , Thiel , S. , Kendrick , J. , Rogers , S.C. , Casci , J. , Watson , M. , King , F. , Karlsen , E. , Sjjvoll , M. , Fahmi , A. , Schäfer , A. and Lennartz , C. 2003 . J. Mol. Struct.: THEOCHEM , 632 : 1
   Web of Science ®Google Scholar
• Sierka , M. and Sauer , J. 1997 . Faraday Discuss. , 106 : 41
   Google Scholar
• Vollmer , J.M. , Stefanovich , E.V. and Truong , T.N. 1999 . J. Phys. Chem. B , 103 : 9415
   Google Scholar
• Nasluzov , V.A. , Ivanova , E.A. , Shor , A.M. , Vayssilov , G.N. , Birkenheuer , U. and Rösch , N. 2003 . J. Phys. Chem. B , 107 : 2228
   Google Scholar
• Ivanova Shor , E.A. , Shor , A.M. , Nasluzov , V.A. , Vayssilov , G.N. and Rösch , N. 2005 . J. Chem. Theory Comp. , 1 : 459
   PubMedGoogle Scholar
• Shor , A.M. , Ivanova Shor , E.A. , Nasluzov , V.A. , Vayssilov , G.N. and Rösch , N. 2007 . J. Chem. Theory Comp. , 3 : 2290
   PubMedGoogle Scholar
• Biscardi , J.A. , Meitzner , G.D. and Iglesia , E. 1998 . J. Catal. , 179 : 192
   Web of Science ®Google Scholar
• Biscardi , J.A. and Iglesia , E. 1999 . Phys. Chem. Chem. Phys. , 1 : 5753
   Google Scholar
• Berndt , H. , Lietz , G. and Völter , J. 1996 . Appl. Catal. , 146 : 365
   Google Scholar
• Hagen , A. , Schneider , E. , Benter , M. , Krogh , A. , Kleinert , A. and Roessner , F. 2004 . J. Catal. , 226 : 171
   Google Scholar
• Heemsoth , J. , Tegeler , E. , Roessner , F. and Hagen , A. 2001 . Micropor. Mesopor. Mater. , 46 : 185
   Google Scholar
• Sun , Y. and Brown , T.C. 2002 . Int. J. Chem. Kinet. , 34 : 467
   Google Scholar
• Kolyagin , Y.G. , Ordomsky , V.V. , Khimyak , Y.Z. , Rebrov , A.I. , Fajula , F. and Ivanova , I.I. 2006 . J. Catal. , 238 : 122
   Google Scholar
• Kazansky , V.B. and Serikh , A.I. 2004 . Phys. Chem. Chem. Phys. , 6 : 3760
   Google Scholar
• Kazansky , V.B. and Serikh , A.I. 2004 . Micropor. Mesopor. Mater. , 70 : 151
   Google Scholar
• El-M , El-Malki , van Santen , R.A. and Sachtler , W.M.H. 1999 . J. Phys. Chem. B , 103 : 4611
   Google Scholar
• Stepanov , A.G. , Arzumanov , S.S. , Parmon , V.N. , Yu.G , Kolyagin , Ivanova , I.I. and Freude , D. 2007 . Catal. Lett. , 114 : 85
   Google Scholar
• Stepanov , A.G. , Arzumanov , S.S. , Gabrienko , A.A. , Parmon , V.N. , Ivanova , I.I. and Freude , D. 2008 . Chem. Phys. Chem. , 9 : 2559
   Google Scholar
• Rice , M.J. , Chakraborty , A.K. and Bell , A.T. 2000 . J. Phys. Chem. B , 104 : 9987
   Google Scholar
• Pidko , E.A. and van Santen , R.A. 2007 . J. Phys. Chem. C , 111 : 2643
   Web of Science ®Google Scholar
• Yakovlev , A.L. , Shubin , A.A. , Zhidomirov , G.M. and van Santen , R.A. 2000 . Catal. Lett. , 70 : 175
   Google Scholar
• Shubin , A.A. , Zhidomirov , G.M. , Yakovlev , A.L. and van Santen , R.A. 2001 . J. Phys. Chem. B , 105 : 4928
   Google Scholar
• Benco , L. , Bucko , T. , Hafner , J. and Toulhoat , H. 2005 . J. Phys. Chem. B , 109 : 22491
   PubMedGoogle Scholar
• Benco , L. , Bucko , T. , Hafner , J. and Toulhoat , H. 2005 . J. Phys. Chem. B , 109 : 20361
   PubMed Web of Science ®Google Scholar
• Aleksandrov , H.A. , Vayssilov , G.N. and Rösch , N. 2005 . Stud. Surf. Sci. Catal. , 158A : 593
   Google Scholar
• Dunlap , B.I. and Rösch , N. 1990 . Adv. Quantum Chem. , 21 : 317
   Google Scholar
• Belling , T. , Grauschopf , T. , Krüger , S. , Nörtemann , F. , Staufer , M. , Mayer , M. , Nasluzov , V.A. , Birkenheuer , U. , Hu , A. , Matveev , A.V. , Shor , A.M. , Fuchs-Rohr , M.S.K. , Neyman , K.M. , Ganyushin , D.I. , Kerdcharoen , T. , Woiterski , A. , Gordienko , A. B. , Majumder , S. and Rösch , N. 2004 . PARAGAUSS version 3.0 , Technische Universität München .
   Google Scholar
• Belling , T. , Grauschopf , T. , Krüger , S. , Mayer , M. , Nörtemann , F. , Staufer , M. , Zenger , C. and Rösch , N. 1999 . High Performance Scientific and Engineering Computing , Edited by: Bungartz , H.-J. , Durst , F. and Zenger , C. Vol. 8 , 439 Heidelberg : Lecture Notes in Computational Science and Engineering, Springer .
   Google Scholar
• Becke , A.D. 1988 . Phys. Rev. A , 38 : 3098
   PubMed Web of Science ®Google Scholar
• Perdew , J.P. 1986 . Phys. Rev. B , 33 : 8822 (1986). 34: 7406
   PubMed Web of Science ®Google Scholar
• van Duijneveldt , F.B. 1971 . IBM Res. Report RJ , 945
   Google Scholar
• Veillard , A. 1968 . Theor. Chim. Acta , 12 : 405
   Google Scholar
• Bär , M.R. and Sauer , J. 1994 . Chem. Phys. Lett. , 226 : 405
   Google Scholar
• Huzinaga , S. 1977 . J. Chem. Phys. , 66 : 4245
   Web of Science ®Google Scholar
• Yudanov , I.V. , Sahnoun , R. , Neyman , K.M. and Rösch , N. 2002 . J. Chem. Phys. , 117 : 9887
   Google Scholar
• Gale , J. GULP, 1.3 version, Imperial College London, 2002
   Google Scholar
• Gale , J.D. 1997 . J. Chem. Soc. Faraday Trans. , 93 : 629
   Google Scholar
• Aleksandrov , H.A. , Vayssilov , G.N. and Rösch , N. 2006 . J. Mol. Catal. A , 256 : 149
   Google Scholar
• Klamt , A. and Schürmann , G.J. 1993 . Chem. Soc., Perkin Trans. , 2 : 799
   Google Scholar
• Andzelm , J. , Kölmel , C. and Klamt , A. 1995 . J. Chem. Phys. , 103 : 9312
   Web of Science ®Google Scholar
• Barone , V. and Cossi , M. 1998 . J. Phys. Chem. A , 102 : 1995
   Web of Science ®Google Scholar
• Amovilli , C. , Barone , V. , Cammi , R. , Cances , E. , Cossi , M. , Mennucci , B. , Pomelli , C.S. and Tomasi , J. 1998 . Adv. Quantum Chem. , 32 : 227
   Web of Science ®Google Scholar
• Fuchs , M.S.K. , Shor , A.M. and Rösch , N. 2002 . Int. J. Quantum Chem. , 86 : 487
   Google Scholar
• Deka , R.C. , Ivanova Shor , E.A. , Shor , A.M. , Nasluzov , V.A. , Vayssilov , G.N. and Rösch , N. 2005 . J. Phys. Chem. B , 109 : 24304
   PubMedGoogle Scholar
• Ivanova Shor , E.A. , Nasluzov , V.A. , Shor , A.M. , Vayssilov , G.N. and Rösch , N. 2007 . J. Phys. Chem. B , 111 : 12340
   Google Scholar
• Shor , A.M. , Ivanova Shor , E.A. , Laletina , S. , Nasluzov , V.A. , Vayssilov , G.N. and Rösch , N. 2009 . Chem. Phys. , 363 : 33
   Google Scholar
• Chirlian , L.E. and Francl , M.M. 1987 . J. Comput. Chem. , 8 : 894
   Web of Science ®Google Scholar
• Breneman , C.M. and Wiberg , K.B. 1990 . J. Comput. Chem. , 11 : 361
   Web of Science ®Google Scholar
• Catlow , C.R.A. and Mackrodt , W.C. 1982 . Computer Simulations of Solids , Edited by: Catlow , C.R.A. and Mackrodt , W.C. Vol. 166 , 3 Berlin : Springer . Lecture Notes in Physics
   Google Scholar
• Joyner , R.W. , Smith , A.D. , Stockenhuber , M. and van den Bergy , M.W.E. 2004 . Phys. Chem. Chem. Phys. , 6 : 5435
   Google Scholar
• van Bokhoven , J.A. , van der Eerden , A.M.J. and Prins , R. 2004 . J. Am. Chem. Soc. , 126 : 4506
   PubMedGoogle Scholar
• van Koningsveld , H. , Jansen , J.C. and van Bekkum , H. 1990 . Zeolites , 10 : 235
   Google Scholar
• Penzien , J. , Abraham , A. , van Bokhoven , J.A. , Jentys , A. , Müller , T.E. , Sievers , C. and Lercher , J.A. 2004 . J. Phys. Chem. B , 108 : 4116
   Web of Science ®Google Scholar