Site ordering of dopant ions in microporous aluminophosphates––size effects

Abstract

We apply computational techniques based on interatomic potentials, to investigate the site ordering of dopant ions in microporous aluminophosphate (AlPO) catalysts. We show that the larger the difference in ionic radius between host ion and dopant, the more site-ordered phases become energetically stable. We relate this result to the topological features of the host AlPO framework.