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CrownEther-zeolites-H2+SI.pdf (1.07 MB)
Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites
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submitted on 31.03.2020 and posted on 01.04.2020by Toshiki Wulf, Thomas Heine
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 follows the same trends in adsorption energies and
vibrational frequencies at both types of metal sites. Unlike zeolites,
crown-ethers can be characterized in the gas phase, which opens new
possibilities for understanding the bonding of dihydrogen at undercoordinated
metal sites to help guide the rational design of porous materials for hydrogen
isotope separation. Because more strongly binding adsorbates affect the
geometry of the hosts, the similarity of crown-ethers and zeolites with regard to
the vibrational spectra of the adsorbed molecule seems to be limited to H₂.