Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 120, Issue 48, Pages 27380-27388Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b09317
Keywords
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Funding
- Center for Understanding and Control of Acid Gas-Induced Evolution of Materials for Energy (UNCAGE-ME), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012577]
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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. 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.
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