Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 3, Pages 459-464Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b02683
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Funding
- Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy, an Energy Frontier Research Center - DOE, Office of Science, BES [DESC0012577]
- National Science Foundation [CHE-0840494]
- UW-Madison
- Advanced Computing Initiative
- Wisconsin Alumni Research Foundation
- Wisconsin Institutes for Discovery
- National Science Foundation
- U.S. Department of Energy's Office of Science
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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.
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