To Every Rule There is an Exception: A Rational Extension of Loewenstein's Rule
Artikel i vetenskaplig tidskrift, 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.

zeolites

catalysis

Al distribution

Loewenstein rule

Författare

Magnus Fant

Student vid Chalmers

Mattias Ångqvist

Chalmers, Fysik, Material- och ytteori

Anders Hellman

Chalmers, Fysik, Kemisk fysik

Paul Erhart

Chalmers, Fysik, Kondenserad materie- och materialteori

Angewandte Chemie - International Edition

1433-7851 (ISSN) 1521-3773 (eISSN)

Vol. 60 10 5132-5135

Ämneskategorier

Övrig annan teknik

Annan fysik

Den kondenserade materiens fysik

DOI

10.1002/anie.202013256

PubMed

33315307

Mer information

Senast uppdaterat

2021-02-28