Structure and Thermodynamic Stability of Zeolitic Imidazolate Framework Surfaces
Extensive efforts over the last several decades have focused on the possibility of “crystal engineering” metal–organic framework (MOF) materials with bulk properties tailored toward specific applications. However, beyond their bulk structure, MOF interfaces and surfaces can also play an important role in governing the materials properties relevant to many applications, including both interfacial mass and/or charge transport. We presently examine the diversity of stable surface structures/terminations of zeolitic imidazolate frameworks (ZIFs), a subclass of MOFs, under a variety of conditions that are characteristic of either gas-phase, “post-synthetic” conditions (relevant to many MOF applications) or solution-phase conditions (typical of those used during MOF synthesis). We construct surface phase diagrams to predict the most stable ZIF surface terminations as a function of external parameters (including temperature, adsorbate pressures, and pH), making explicit comparison against prior experimental observations, when possible. Overall, we find that the resulting phase diagrams can be used to explain the results of prior experimental studies of ZIF terminations across a variety of conditions and provide important insights into the factors that govern the structure of ZIF interfaces.
- Research Organization:
- UW-Madison
- Sponsoring Organization:
- National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; Wisconsin Alumni Research Foundation; Wisconsin Institutes for Discovery
- Contributing Organization:
- UW-Madison Center for High Throughput Computing (CHTC)
- Grant/Contract Number:
- SC0014059
- OSTI ID:
- 1657503
- Journal Information:
- Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 2 Vol. 124; ISSN 1932-7447
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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