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Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9

Arce-Molina, J., Grau-Crespo, R., Lewis, D. W. and Ruiz-Salvador, A. R. (2018) Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9. Physical Chemistry Chemical Physics, 20 (26). pp. 18047-18055. ISSN 1463-9076

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To link to this item DOI: 10.1039/C8CP01369A

Abstract/Summary

We introduce a method to allow the screening of large configurational spaces of heteroatom distributions in zeotype materials. Based on interatomic potential calculations of configurations containing up to three heteroatoms, we parameterize an atomistic effective Hamiltonian to describe the energy of multiple substitutions, with consideration of both short- and long-range interactions. Then, the effective Hamiltonian is used to explore the full configurational space at other compositions, allowing the identification of the most stable structures for further analysis. We illustrate our approach with the aluminogermanate PKU-9, where we show that increasing the aluminium concentration changes the likely siting of Al, in agreement with experiment.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:77565
Uncontrolled Keywords:site-occupancy disorder, aluminogermanates
Publisher:Royal Society of Chemistry

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