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Cluster model adsorbate-zeolite systems

The previous two sections of this review deal with classical simulation methods. A description of the activation of adsorbates by acidic sites, together with any bond breaking or bond formation that may take place, is the realm of quantum mechanical (QM) simulations. These types of calculations are particularly well-suited to zeolite-adsorbate systems when the cluster approximation is used. The active acidic site in the zeolite is modeled by a molecular cluster, formed by cutting out a small portion of... [Pg.84]

See other pages where Cluster model adsorbate-zeolite systems is mentioned: [Pg.209]    [Pg.253]    [Pg.432]    [Pg.438]    [Pg.110]    [Pg.127]    [Pg.149]    [Pg.159]    [Pg.336]    [Pg.85]    [Pg.18]    [Pg.346]    [Pg.85]    [Pg.20]    [Pg.157]    [Pg.666]   
See also in sourсe #XX -- [ Pg.2 ]



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