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