Chemical Ordering in Zeolites
Typ
Examensarbete för masterexamen
Program
Applied physics (MPAPP), MSc
Publicerad
2019
Författare
Fant, Magnus
Modellbyggare
Tidskriftstitel
ISSN
Volymtitel
Utgivare
Sammanfattning
Over the last century, zeolites have come to be among one of the most widely used
catalysts. With their unique framework and ion exchanging capabilities zeolites show
great promise for future applications in solar cells, water purification and thermal
energy storage. Zeolites are a group of aluminosilicates, where the aluminium atoms
is the origin to many of these interesting properties. In order be able to exploit the
full potential of zeolites, more insight of regarding the aluminium distribution in
the framework is required. By utilizing computational methods such as cluster
expansions and thermodynamic Monte Carlo sampling, this thesis has shed some
new light on how it is energetically favourable for Al to cluster in protonated SSZ-
13. In addition, divalent counter ions was also examined and similar behaviour was
found for them as well. These results prove that the generally accepted Löwenstein’s
rule does not apply for charge compensated zeolites.
Beskrivning
Ämne/nyckelord
zeolites , SSZ-13 , cluster expansion , DFT , MC , computational physics