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Computer modeling of the active-site configurations within the NO decomposition catalyst Cu-ZSM-5

Sayle, D.C., Catlow, C.R.A., Gale, J.D., Perrin, M.A., Nortier, P. (1997) Computer modeling of the active-site configurations within the NO decomposition catalyst Cu-ZSM-5. Journal of Physical Chemistry A, 101 (18). pp. 3331-3337. ISSN 10895639 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:46834)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://www.scopus.com/inward/record.url?eid=2-s2.0...

Abstract

Static atomistic simulation techniques have been employed to identify the low-energy configurations for copper ions within the Cu-ZSM-5 catalyst. We find that both isolated copper and copper clusters form within the zeolite channels, 80% of which are associated with framework aluminum species. A particularly stable and common species comprises two copper ions bridged with extra-framework OH species, which we propose may be a useful model for the active site in Cu-ZSM-5 catalysts.

Item Type: Article
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J Phys Chem A [Field not mapped to EPrints] AD - Davy-Faraday Laboratory, Royal Institution of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, Imperial College, South Kensington, London SW7 2AY, United Kingdom [Field not mapped to EPrints] AD - Ctr. de Rech. de Rhône-Poulenc, 52 Rue de la Haie Coq, 93308 Aubervilliers Cedex, France [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 06 Mar 2015 16:43 UTC
Last Modified: 16 Nov 2021 10:19 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46834 (The current URI for this page, for reference purposes)

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