Critical role of dynamic flexibility in ge-containing zeolites: impact on diffusion

Gutierrez-Sevillano, J. J., Calero, S., Hamad, S., Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719, Rey, F., Valencia, S., Palomino, M., Balestra, S. R. G. and Ruiz-Salvador, A. R. (2016) Critical role of dynamic flexibility in ge-containing zeolites: impact on diffusion. Chemistry- A European Journal, 22 (29). pp. 10036-10043. ISSN 1521-3765 doi: 10.1002/chem.201600983

Abstract/Summary

Incorporation of germanium in zeolites is well known to confer static flexibility to their framework, by stabilizing the formation of small rings. In this work, we show that the flexibility associated to Ge atoms in zeolites goes beyond this static effect, manifesting also a clear dynamic nature, in the sense that it leads to enhanced molecular diffusion. Our study combines experimental and theoretical methods providing evidence for this effect, which has not been described previously, as well as a rationalization for it, based on atomistic grounds. We have used both pure-silica and silico-germanate ITQ-29 (LTA topology) zeolites as a case study. Based on our simulations, we identify the flexibility associated to the pore breathing-like behavior induced by the Ge atoms, as the key factor leading to the enhanced diffusion observed experimentally in Ge-containing zeolites.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/66026
Identification Number/DOI	10.1002/chem.201600983
Refereed	Yes
Divisions	Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Publisher	Wiley
Download/View statistics	View download statistics for this item