Cd2+ incorporation in small-pore LEV/ERI intergrown zeolites: a multi-methodological study

Cametti, Georgia; Scheinost, Andreas C.; Churakov, Sergey V. (2021). Cd2+ incorporation in small-pore LEV/ERI intergrown zeolites: a multi-methodological study. Microporous and mesoporous materials, 313, p. 110835. Elsevier 10.1016/j.micromeso.2020.110835

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Small-pore zeolites are successfully employed as catalysts, sorbents and molecular sieves. Their physiochemical properties can be tuned by modifying their extraframework cation (EF) composition via ion exchange. In this study, we investigate the crystal structure of a Cd-exchanged levyne (LEV) intergrown with erionite (ERI) by combining Single Crystal X-ray Diffraction (SCXRD), Molecular Dynamic simulations (MD) and Extended X-ray Absorption Fine-Structure spectroscopy (EXAFS). Data obtained from the different techniques consistently indicate that Cd2+ in LEV is arranged in a nearly ordered fashion. In contrast, strong disorder of the EF species (Cd2+ and H2O) is observed in the ERI cavities. Here, Cd2+ forms aqueous complexes that are more mobile in comparison to LEV, where Cd2+ bonds to both H2O and framework-oxygen atoms. The formation of Cd-clusters is excluded based on EXAFS analysis. Finally, to discriminate between thermal and static disorder, we propose a new approach based on combined MD and geometry optimization.

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