Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c02815
Abstract: 1:1 metal complexes of small crown-ethers are structurally similar to extraframework sites in metal-exchanged zeolites. Using ab initio calculations, we show that adsorbed molecular hydrogen follow... read more here.
Keywords: extraframework; ether complexes; small crown; crown ether ... See more keywords
Global optimization of extraframework ensembles in zeolites: structural analysis of extraframework aluminum species in MOR and MFI zeolites
Sign Up to like & getrecommendations! Published in 2022 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d2cp03603g
Abstract: Metal-modified zeolites are versatile catalytic materials with a wide range of industrial applications. Their catalytic behaviour is determined by the nature of externally introduced cationic species, i.e., its geometry, chemical composition, and location within the… read more here.
Keywords: extraframework aluminum; geometry; global optimization; aluminum species ... See more keywords