Atomistic simulation of zeolite surfaces

Slater, B., Titiloye, J.O., Higgins, F.M. and Parker, S.C. (2001). Atomistic simulation of zeolite surfaces. Current Opinion in Solid State and Materials Science, 5 (5), pp. 417-424.


The aim of this paper is to describe the current state of atomistic simulation of zeolite surfaces by describing what has been achieved and to show how the surface structures are modelled. This is illustrated by using atomistic simulation techniques to model the {100} surface of zeolite LTA. The pure siliceous and aluminated CaNa-A and Na-A with Si/Al = 1 structures were considered. The surface showed three stable terminations but the relative stability varied with composition. The resulting surface structures and geometries show extensive framework distortions, especially in the aluminated forms where the cations formed strong interaction with the zeolite framework thereby increasing their adsorption energies and stabilising their cation position.

Publication DOI:
Divisions: Engineering & Applied Sciences > Electrical, electronic & power engineering
Engineering & Applied Sciences > Chemical engineering & applied chemistry
Engineering & Applied Sciences > European Bioenergy Research Institute (EBRI)
Additional Information: Copyright 2007 Elsevier B.V., All rights reserved.
Uncontrolled Keywords: Atomistic simulation,Zeolite surfaces,LTA
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Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
Published Date: 2001-10
Authors: Slater, B.
Titiloye, J.O.
Higgins, F.M.
Parker, S.C.


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