To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
Journal article, 2021
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.
Loewenstein rule
Al distribution
catalysis
zeolites
Author
Magnus Fant
Student at Chalmers
Mattias Ångqvist
Chalmers, Physics, Materials and Surface Theory
Anders Hellman
Chalmers, Physics, Chemical Physics
Paul Erhart
Chalmers, Physics, Condensed Matter and Materials Theory
Angewandte Chemie - International Edition
1433-7851 (ISSN) 1521-3773 (eISSN)
Vol. 60 10 5132-5135Computational Materials Design Of Transport Properties
Knut and Alice Wallenberg Foundation, 2015-07-01 -- 2020-06-30.
Analysis and Modelling Service for Engineering Materials Studied with Neutrons
Swedish Research Council (VR) (2018-06482), 2018-11-01 -- 2020-12-31.
Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations
Swedish Research Council (VR) (2020-04935), 2020-12-01 -- 2024-11-30.
Subject Categories
Philosophy
Other Engineering and Technologies not elsewhere specified
Other Physics Topics
Condensed Matter Physics
DOI
10.1002/anie.202013256
PubMed
33315307
Related datasets
Data and code for "To every rule there is an exception: A rational extension of Loewenstein's rule" [dataset]
DOI: 10.5281/zenodo.4287250