Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes

Cora, F. and Alfredsson, M. and Barker, C.M. and Bell, R.G. and Foster, M.D. and Saadoune, I. and Simperler, A. and Catlow, C.R.A. (2003) Modeling the framework stability and catalytic activity of pure and transition metal-doped zeotypes. Journal of Solid State Chemistry, 176 (2). pp. 496-529. ISSN 0022-4596. (The full text of this publication is not available from this repository)

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Abstract

We present a thorough computational study of transition metal-doped zeolite and aluminophosphate (AIPO) frameworks. The structural and electronic chemistry of the dopants is examined with ab initio quantum mechanical calculations, and the results correlated with the Bronsted and Lewis acid strength, and with the redox potential of the dopant ions in the framework. The energetics of doping is provided, and is employed to analyze the mode of dopant incorporation, and its site ordering in the microporous framework. In total, 23 dopant ions are examined in the isostructural framework of chabasite and AlPO-34. These cover most of the isomorphous framework replacements known to occur experimentally, but also framework replacements that have not yet been achieved. In this case, ab initio modeling techniques are employed in a predictive way. Finally, we present a computational study of the alkene epoxidation on titanosilicates, that covers the whole catalytic cycle. (C) 2003 Elsevier Inc. All rights reserved.

Item Type: Article
Additional information: ISI Document Delivery No.: 750VE Times Cited: 14 Cited Reference Count: 124
Uncontrolled keywords: zeolites AlPOs transition metaldopant heterogenous catalysis catalytic activity acidity reaction modeling X-RAY-ABSORPTION MOLECULAR-SIEVE CATALYSTS SOLID ACID CATALYSTS TEMPERATURE-PROGRAMMED DESORPTION DENSITY-FUNCTIONAL THEORY HETEROGENEOUS CATALYSTS HARTREE-FOCK MICROPOROUS ALUMINOPHOSPHATES INTERATOMIC POTENTIALS EXCHANGED ZEOLITES
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Depositing User: Maria Alfredsson
Date Deposited: 05 Sep 2008 11:43
Last Modified: 14 Jan 2010 14:17
Resource URI: http://kar.kent.ac.uk/id/eprint/4772 (The current URI for this page, for reference purposes)
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