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Small Crown-Ether Complexes as Molecular Models for Dihydrogen Adsorption in Undercoordinated Extraframework Cations in Zeolites

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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... Click to show full 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...

Keywords: extraframework; ether complexes; small crown; crown ether; molecular models; complexes molecular

Journal Title: Journal of Physical Chemistry C
Year Published: 2020

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