Issue 2, 2012

Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

Abstract

We show that dispersive interactions are important components in modelling zeolitic imidazolate frameworks (ZIF). Our comparative study of Zn-based and LiB-based zeolitic imidazolate frameworks reveals that, unexpectedly, both families exhibit a very similar structure-energy relationship, and exhibit a much larger energy spread than previously proposed. This finding suggests that from thermodynamic considerations, the diversity and synthesizability of LiB-based structures should be very similar to Zn-based ZIFs but very porous Zn- and LiB-ZIFs are predicted to be particularly challenging to synthesize. However, fewer unique LiB-based structure types have been synthesized thus far which suggests kinetic barriers may be more significant for LiB frameworks than Zn-based materials.

Graphical abstract: Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

Supplementary files

Article information

Article type
Communication
Submitted
08 Jul 2011
Accepted
14 Nov 2011
First published
25 Nov 2011

CrystEngComm, 2012,14, 374-378

Comparison of the relative stability of zinc and lithium-boron zeolitic imidazolate frameworks

R. Galvelis, B. Slater, A. K. Cheetham and C. Mellot-Draznieks, CrystEngComm, 2012, 14, 374 DOI: 10.1039/C1CE05854A

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