Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs

Han, Rebecca; Sholl, David S.

doi:10.1021/acs.jpcc.6b09317

Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs

Journal Article · Fri Nov 11 00:00:00 EST 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b09317· OSTI ID:1388752

Han, Rebecca ^[1]; Sholl, David S. ^[1]

Georgia Inst. of Technology, Atlanta, GA (United States)

Degradation of metal–organic frameworks (MOFs) in aqueous, humid, and acid gas environments likely begins at defect sites. Until now, however, theoretical studies of MOFs have widely assumed an ideal defect-free structure. Here we present a computational model for low-energy extended defects in bulk zeolitic imidazolate frameworks (ZIFs) that are analogous to stacking faults in zeolites. We demonstrate the thermodynamic accessibility of stacking faults in ZIFs and examine the impact of these defects on pore diffusion and accessible surface area. We identify strong correlations between the defect density of a structure and its X-ray diffraction spectra. Finally, by examining a topologically isomorphic ZIF that has been reported experimentally we find characteristic defect-induced peak broadening and splitting in the reported powder patterns, giving strong evidence for the existence for stacking faults in this material.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME); Georgia Inst. of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012577

OSTI ID:: 1388752

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 48 Vol. 120; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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