Modelling of structure, sorption, synthesis and reactivity in catalytic systems

We illustrate the current status of the application of computer modelling methods to catalytic systems by taking recent examples from modelling of both long range and local structural properties of microporous materials, surface structures of oxides, sorption in zeolites, host–template interactions...

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Veröffentlicht in:	Journal of molecular catalysis. A, Chemical Chemical, 1997-02, Vol.115 (3), p.431-448
Hauptverfasser:	Catlow, C.R.A., Ackermann, L., Bell, R.G., Gay, D.H., Holt, S., Lewis, D.W., Nygren, M.A., Sastre, G., Sayle, D.C., Sinclair, P.E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Catalysts: preparations and properties Chemistry Exact sciences and technology General and physical chemistry Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	We illustrate the current status of the application of computer modelling methods to catalytic systems by taking recent examples from modelling of both long range and local structural properties of microporous materials, surface structures of oxides, sorption in zeolites, host–template interactions in aluminophosphates and reaction mechanisms on oxide surfaces and at acid sites in zeolites. We emphasise the role of modelling techniques in the interpretation of experimental studies in catalysis.
ISSN:	1381-1169 1873-314X
DOI:	10.1016/S1381-1169(96)00349-4