Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9.
Phys Chem Chem Phys
; 20(26): 18047-18055, 2018 Jul 04.
Article
em En
| MEDLINE
| ID: mdl-29932198
ABSTRACT
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.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
Phys Chem Chem Phys
Ano de publicação:
2018
Tipo de documento:
Article