Details of Grant 

EPSRC Reference:	GR/K56469/01
Title:	STRUCTURE AND REACTIVITY OF MICROPOROUS SOLIDS CONTAINING METAL ATOMS/IONS,STUDIED BY THEORY & EXPERI
Principal Investigator:	Catlow, Professor R
Other Investigators:	Bell, Dr R
Researcher Co-Investigators:
Project Partners:
Department:	Davy Faraday Research Laboratory
Organisation:	Royal Institution of Great Britain
Scheme:	Standard Research (Pre-FEC)
Starts:	01 March 1996	Ends:	28 February 1999	Value (£):	92,186
EPSRC Research Topic Classifications:	Catalysis & Applied Catalysis
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:
Summary on Grant Application Form
We will apply computer modelling techniques (based on both forcefield and quantum mechanical methods) together with synchrotron radiation techniques in a coordinated study of structural and dynamical properties of microporous materials containing cation in both framework and extra framework systems. Both development and application of the technqiues will be required; the former will focus on derivation of forcefields and the adaptation of quantum mechanical techniques to metal containing centres. Applications will focus on the elucidation (by both computation and experiment) of Lewis acid sites in novel transition metal modified aluminophosphates (ALPOs); secondly, on the accurate modelling of extra framework cation location in zeolites and the study of dynamical simulation techniques of the diffusion of key small molecules in these systems. Quantum mechanical techniques based on both Hartree-Fock and Density Functional methodologies will use novel embedding techniques developed by us and will be applied to study reaction mechanisms in zeolite containing framework substituted transition metal species, notably theCu/ ZSM-5,de-NOx and TS1 partial oxidation systems. There will be a symbiotic relationship between the theoretical investigations and proposed synchrotron radiation studies employing diffraction and EXAFS (used both separately and in combination) which will be used in structural studies of both framework and extra framework cation containing zeolites and ALPOs. Structural changes during reactions will also be investigated. The complementarity of theory and experiment will be exploited to the full.
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Organisation Website:	http://www.rigb.org