Theoretical Calculations on Zeolites: The Aluminium Substitution in Mordenite, Ferrierite and ZSM-5

References

• Den Ouden , C. J.J. and Smith , B. 1988 . Monte Carlo Simulations on the Relation between Structure and Properties of Zeolites: The Adsorption of small Hydrocarbons . J. Phys. Chem. , 92 : 7169
   Google Scholar
• Derouane , E. G. and Fripiat , J. G. A Non-empirical molecular orbital study of the siting and pairing of aluminum in Mordenite . Proc. 6th Intern. Zeolite Conf. Reno . Nevada. pp. 717
   Google Scholar
• Fripiat , J. G. , Galet , P. , Delhalle , J. , Andre , J. M. , Nagy , J. B. and Derouane , E. G. 1985 . A Nonempirical molecular orbital study of the Siting and Pairing of Aluminum in Ferrierite . J. Phys. Chem. , 89 : 1932
   Google Scholar
• Alvarado-Swaisgood , A. , Barr , M. K. , Hay , P. J. and Redondo , A. 1991 . Ab Initio Quantum Chemical Calculations of Aluminum Substitution in Zeolites ZSM-5 . J. Phys. Chem. , 95 : 10031
   Google Scholar
• Dewar , M. J.S. and Thiel , W. 1977 . Ground States of Molecules. 38. The MnDO Method. Approximations and parameters . J. Am. Chem. Soc. , 99 : 4899
   Web of Science ®Google Scholar
• Beran , S. and Dubsky , J. 1979 . Quantum Chemical Study of the Electronic Structure of Na-X and Na-Y Zeolites . J. Phys. Chem. , 83 : 2528
   Google Scholar
• Mintova , S. , Valtchev , V. and Kanev , I. 1993 . On the crystallization mechanism of zeolite ZSM–5: part 2. MNDO calculations of basic characteristics of some diamines used as templates . Zeolites , 13 : 305
   Google Scholar
• 1992 . Catalysis Package, ver. 2.00 , Biosym Technologies Inc. .
   Google Scholar
• Alberti , A. , Davoli , P. and Vezzalini , G. 1986 . The crystal structure refinement of a natural mordenite . Z. Kryst. , 175 : 249
   Google Scholar
• Vaughan , P. A. 1966 . The crystal structure of the Zeolite Ferrierite . Acta Cryst. , 21 : 983
   Web of Science ®Google Scholar
• Van Koningsveld , H. , Van Bekkum , H. and Jansen , C. J. 1987 . On the Location and Disorder of the Tetrapropylammonium (TPA) Ion in Zeolite ZSM–5 with Improved Framework Accuracy . Acta Cryst. , B43 : 127
   Google Scholar
• Price , G. D. , Wood , I. G. and Akporiaye , D. E. 1992 . “ The Prediction of Zeolite Structures ” . In ‘Modeling of structure and Reactivity in zeolites’ , Edited by: Catalow , C. R.A. London : Academic Press .
   Google Scholar
• Fitzgerald , G. , Coe , G. G. , Klotz , H. C. and Macdougall , J. E. 1993 . Application of Density Functional Theory to Al Distribution in Mordenite . Mat. Res. Soc. Symp. Proc. , 291 : 239
   Google Scholar
• Sauer , J. 1989 . Molecular Models in Ab Initio Studies of Solids and Surfaces . Chem. Rev. , 89 : 99
   Google Scholar
• Beran , S. 1983 . Quantum Chemical Study of The Physical Characterstics of HZSM–5 Zeolite abd Comparison with Faujasite . Zeit. Phys. Chem. Neue Folge , 137 : 89
   Google Scholar
• Fripiat , J. G. , Berger-Andrè , F. , Andrè , J. and Derouane , E. G. 1983 . Non-empirical quantum Mechanical Calculations on Pentasil-type Zeolites . Zeolites , 3 : 306
   Google Scholar
• Derouane , E. G. and Fripiat , J. G. 1985 . Non-empirical quantum chemical study of the siting and pairing of aluminum in the MFI framework . Zeolites , 5 : 165
   Google Scholar
• Schroder , K. , Sauer , J. , Leslie , M. and Catlow , C. R.A. 1992 . Siting of Al and bridging hydroxyl groups in ZSM–5: A Computer simulation study . Zeolites , 12 : 20
   Google Scholar
• Olson , D. H. , Kokotailo , G. T. , Lawton , S. L. and Meier , W. M. 1981 . J. Phys. Chem. , 85 : 2238
   Web of Science ®Google Scholar
• Karmer , G. J. and Van Santen , R. A. 1993 . Theoritical Determination of Proton Affinity Differences in Zeolites . J. Ame. Chem. Soc. , 115 : 2887
   Google Scholar
• Lin , J. , Chao , K. and Wang , Y. 1991 . The location of cations in Cs-exchanged ZSM–5 Zeolite . Zeolites , 11 : 377
   Google Scholar