Adsorption of small molecules on the [Zn-Zn]2+linkage in zeolite. A DFT study of ferrierite
- Author(s)
- Lubomir Benco
- Abstract
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(s)
- Computational Materials Physics
- Journal
- Surface Science
- Volume
- 656
- Pages
- 115-125
- No. of pages
- 11
- ISSN
- 0039-6028
- DOI
- https://doi.org/10.1016/j.susc.2016.10.011
- Publication date
- 02-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Condensed Matter Physics, Materials Chemistry, Surfaces, Coatings and Films, Surfaces and Interfaces
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/adsorption-of-small-molecules-on-the-znzn2linkage-in-zeolite-a-dft-study-of-ferrierite(b7667da7-8ab2-46fa-883a-721b471fd28e).html