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

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 two heteroatoms per cell, we parameterize an atomistic effective Hamiltonian to describe the e...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018, Vol.2 (26), p.1847-1855
Main Authors: Arce-Molina, Jorge, Grau-Crespo, Ricardo, Lewis, Dewi W, Ruiz-Salvador, A. Rabdel
Format: Article
Language:English
Subjects:
Aluminum
Screening
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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 two heteroatoms per cell, 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. We introduce a method to allow the screening of large configurational spaces of heteroatom distributions in zeotype materials.
ISSN:1463-9076
1463-9084
DOI:10.1039/c8cp01369a