Die u:cris Detailansicht:

Adsorption of small molecules on the [Zn-Zn]2+linkage in zeolite. A DFT study of ferrierite

Autor(en)
Lubomir Benco
Abstrakt

In zeolites monovalent Zn(I) forms a sub-nano particles [Zn-Zn]2+ stabilized in rings of the zeolite framework, which exhibit interesting catalytic properties. This work reports on adsorption properties of [Zn-Zn](2+) particles in zeolite ferrierite investigated for a set of probing diatomic (N-2, O-2, H-2, CO, NO) and triatomic (CO2, N2O, NO2, H2O) molecules using dispersion-corrected DFT. Three [Zn-Zn]2+ sites are compared differing in the location and stability. On all sites molecules form physisorbed clusters with the molecule connected on-top of the Zn Zn linkage. In physisorbed clusters adsorption induces only slight change of bonding and the geometry of the Zn-Zn linkage. Some molecules can form stable chemisorbed clusters in which the molecule is integrated between two Zn+ cations. The sandwich-like chemisorption causes pronounced changes of bonding and can lead to the transfer of the electron density between two Zn+ cations and to a change of the oxidation state. The knowledge of bonding of small molecules can help understanding of the mechanism of conversion reactions catalyzed by sub-nano [Zn-Zn] particles

Organisation(en)
Computergestützte Materialphysik
Journal
Surface Science
Band
656
Seiten
115-125
Anzahl der Seiten
11
ISSN
0039-6028
DOI
https://doi.org/10.1016/j.susc.2016.10.011
Publikationsdatum
02-2017
Peer-reviewed
Ja
ÖFOS 2012
103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik
Schlagwörter
ASJC Scopus Sachgebiete
Condensed Matter Physics, Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces
Link zum Portal
https://ucrisportal.univie.ac.at/de/publications/b7667da7-8ab2-46fa-883a-721b471fd28e