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  • 1
    Electronic Resource
    Electronic Resource
    Determination of the mechanism of activation of the Ni-zeolite-Y catalyst by computational techniques (1994)
    Springer
    Journal of computer-aided materials design 1 (1994), S. 169-176 
    Details
    ISSN: 1573-4900
    Keywords: Zeolites ; Catalysis ; Lattice simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Summary Lattice simulations and quantum mechanical techniques are used to study the energetics involved in the activation of the Ni-zeolite-Y catalyst, which requires migration of the Ni2+ cation from the S1 (hexagonal prism) to the supercage. We show that the barrier to migration of the nickel ions may be overcome by interaction of the migrating ion with molecules such as H2O, NH3 and C2H2 in the supercage, thereby explaining the role of the latter species in the activation process.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00708707
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Strategies for modelling of catalysts (1988)
    Springer
    Journal of computer aided molecular design 2 (1988), S. 255-258 
    Details
    ISSN: 1573-4951
    Keywords: Catalyst design ; Substrates, Substrate-sorbant interaction ; Reaction pathways ; Zeolites
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary and conclusions The strategy summarised above in which modelling calculations are combined with QM cluster calculations is a viable procedure for the study of catalysis. Our discussion has emphasised studies of zeolite catalysts but the same approach could be used in modelling reactions catalysed on metal and metal oxide surfaces. Moreover, the techniques and potentials are available for these methods to have a wide range of applications.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01531998
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    Paper (German National Licenses)
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