Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8

The Journal of Physical Chemistry Letters
Chenyang ZhangJordan R Schmidt

Abstract

Zeolitic imidazolate frameworks (ZIFs) are an important class of porous crystalline metal-organic framework (MOF) materials that have attracted widespread attention for applications ranging from gas adsorption and separation to catalysis. Although the bulk crystal structures of MOFs are typically well-characterized, comparatively little is known regarding MOF defect structures. Drawing on analogies with conventional silicon-based zeolites, we utilize computational methods to examine the structure and stability of putative point-defect structures (including vacancies, substitutions, and "dangling" linkers) within the prototypical ZIF-8 structure. Considering both postsynthetic (gas-phase) and synthetic (solution-phase) conditions, we find that several of the defect structures lie low in energy relative to the defect-free parent crystal, with barriers to defect formation that are large but surmountable under relevant temperatures. These results are consistent with prior experimental observations of ZIF stability and reactivity and suggest that defects may play an important role in influencing the long-term stability of MOFs under conditions that include exposure to water vapor and trace contaminants such as acid gases.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Jun 27, 2006·Proceedings of the National Academy of Sciences of the United States of America·Kyo Sung ParkOmar M Yaghi
Apr 12, 2007·Journal of the American Chemical Society·Hui WuTaner Yildirim
Jul 16, 2008·Nature Materials·Christian BaerlocherStacey I Zones
Apr 23, 2009·Chemical Society Reviews·Zhenqiang Wang, Seth M Cohen
Nov 3, 2009·Accounts of Chemical Research·Anh PhanOmar M Yaghi
Jan 28, 2012·Chemical Reviews·Hong-Cai ZhouOmar M Yaghi
Oct 24, 2012·Journal of the American Chemical Society·Olga KaragiaridiJoseph T Hupp
Mar 23, 2013·Inorganic Chemistry·Honghan FeiSeth M Cohen
Mar 29, 2014·Chemical Society Reviews·Jianfeng Yao, Huanting Wang
May 31, 2014·Chemical Society Reviews·Jérôme CanivetDavid Farrusseng
Sep 30, 2014·Chemical Reviews·Nicholas C BurtchKrista S Walton
Oct 28, 2014·Chemistry : a European Journal·Jie LiangJunliang Sun
Jan 15, 2015·Angewandte Chemie·Hiroyasu FurukawaOmar M Yaghi
Feb 5, 2015·Inorganic Chemistry·Sajani A BasnayakeKenneth J Balkus
Mar 17, 2015·Journal of the American Chemical Society·Kiwon EumSankar Nair
Apr 14, 2015·Physical Chemistry Chemical Physics : PCCP·Matthew J CliffeAndrew L Goodwin
Jun 4, 2015·Angewandte Chemie·Zhenlan FangRoland A Fischer
Aug 14, 2015·The Journal of Physical Chemistry Letters·David S Sholl, Ryan P Lively

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Citations

Feb 16, 2017·Nature Communications·L Marleny Rodríguez-AlbeloJorge A R Navarro
Jun 22, 2017·Chemical Communications : Chem Comm·Guillaume Fraux, François-Xavier Coudert
Jan 25, 2018·Advanced Materials·Stefano DissegnaRoland A Fischer
Aug 24, 2019·Physical Chemistry Chemical Physics : PCCP·Minhua ZhangYifei Chen
Jun 15, 2021·Chemistry of Materials : a Publication of the American Chemical Society·Jian HaoKumar Varoon Agrawal
Jul 3, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Terence Zhi Xiang HongKun Zhou
Sep 13, 2018·ACS Applied Materials & Interfaces·Subhadip GoswamiJoseph T Hupp
Jun 26, 2018·The Journal of Physical Chemistry Letters·Chu HanDavid S Sholl
Jul 17, 2020·Chemical Reviews·Jenna L MancusoChristopher H Hendon
Jan 16, 2021·ACS Applied Materials & Interfaces·Pengbo Lyu, Guillaume Maurin
Oct 23, 2021·Journal of the American Chemical Society·Kai CuiJ R Schmidt

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