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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Published inJournal of molecular catalysis. A, Chemical Vol. 115; no. 3; pp. 431 - 448
Main Authors 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 Journal Article Conference Proceeding
LanguageEnglish
Published Amsterdam Elsevier B.V 07.02.1997
Elsevier
Subjects
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
Heterogeneous catalysis
Microporosity
Adsorption
Theoretical study
Reaction mechanism
Zeolite
Structure
Modeling
Molecular sieve
Surface structure
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Summary: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