To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule

Loewenstein's rule, which states that Al−O−Al motifs are energetically unstable, is fundamental to the understanding and design of zeolites. Here, using a combination of electronic structure calculations and lattice models, we show under which circumstances this rule becomes invalid and how it...

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Autores principales: Fant, Magnus, Ångqvist, Mattias, Hellman, Anders, Erhart, Paul
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986852/
https://www.ncbi.nlm.nih.gov/pubmed/33315307
http://dx.doi.org/10.1002/anie.202013256
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author Fant, Magnus
Ångqvist, Mattias
Hellman, Anders
Erhart, Paul
author_facet Fant, Magnus
Ångqvist, Mattias
Hellman, Anders
Erhart, Paul
author_sort Fant, Magnus
collection PubMed
description Loewenstein's rule, which states that Al−O−Al motifs are energetically unstable, is fundamental to the understanding and design of zeolites. Here, using a combination of electronic structure calculations and lattice models, we show under which circumstances this rule becomes invalid and how it can be rationally extended using the chabasite framework for demonstration.
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spelling pubmed-79868522021-03-25 To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule Fant, Magnus Ångqvist, Mattias Hellman, Anders Erhart, Paul Angew Chem Int Ed Engl Communications Loewenstein's rule, which states that Al−O−Al motifs are energetically unstable, is fundamental to the understanding and design of zeolites. Here, using a combination of electronic structure calculations and lattice models, we show under which circumstances this rule becomes invalid and how it can be rationally extended using the chabasite framework for demonstration. John Wiley and Sons Inc. 2021-01-22 2021-03-01 /pmc/articles/PMC7986852/ /pubmed/33315307 http://dx.doi.org/10.1002/anie.202013256 Text en © 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Communications
Fant, Magnus
Ångqvist, Mattias
Hellman, Anders
Erhart, Paul
To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
title To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
title_full To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
title_fullStr To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
title_full_unstemmed To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
title_short To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
title_sort to every rule there is an exception: a rational extension of loewenstein's rule
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986852/
https://www.ncbi.nlm.nih.gov/pubmed/33315307
http://dx.doi.org/10.1002/anie.202013256
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