Atomistic simulation of zeolite surfaces

B. Slater, J.O. Titiloye, F.M. Higgins, S.C. Parker

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)417-424
Number of pages8
JournalCurrent Opinion in Solid State and Materials Science
Issue number5
Publication statusPublished - Oct 2001


  • Atomistic simulation
  • Zeolite surfaces
  • LTA


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