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Issue 26, 2018
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Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9

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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.

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

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Publication details

The article was received on 01 Mar 2018, accepted on 06 Jun 2018 and first published on 06 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP01369A
Citation: Phys. Chem. Chem. Phys., 2018,20, 18047-18055
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    Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9

    J. Arce-Molina, R. Grau-Crespo, D. W. Lewis and A. R. Ruiz-Salvador, Phys. Chem. Chem. Phys., 2018, 20, 18047
    DOI: 10.1039/C8CP01369A

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