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.

catalysis

Loewenstein rule

Al distribution

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 5132-5135

Computational 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), 2018-11-01 -- 2020-12-31.

Phase behavior and electronic properties of mixed halide perovskites from atomic scale simulations

Swedish Research Council (VR), 2020-12-01 -- 2024-11-30.

Subject Categories

Other Engineering and Technologies not elsewhere specified

Other Physics Topics

Condensed Matter Physics

DOI

10.1002/anie.202013256

PubMed

33315307

More information

Latest update

5/11/2021