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.
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Catlow, C.R.A. Strategies for modelling of catalysts. J Computer-Aided Mol Des 2, 255–258 (1988). https://doi.org/10.1007/BF01531998
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DOI: https://doi.org/10.1007/BF01531998