1. To model the catalytic adsorption and reaction of acetonitrle at the active sites of zeolite-Y and silicalite. Calculations will involve studying the former with both Na+ or Cs+ counterions in the active site, and Na+ only for the latter.
2. To analyse the structures and properties of different basic zeolite active sites in an attempt to improve our understanding of the physical basis for the catalytic effect of basic zeolites.
3. To elucidate experimental phenomena of zeolite catalysed reactions.
(a) To determine why the selectivity of the zeolites for the two possible products, acrylonitrile and propionitrile, is affected by both zeolite type and metal ion type.
(b) To determine why the amount of acetonitrile converted in the catalytic reaction is different in the zeolites in question and/or in the presence of different metal ions in the active site.
