Metal-organic frameworks (MOFs) have attracted considerable attention for diverse applications ranging from gas adsorption to catalysis. Nonetheless, the long-term stability of MOF materials has received significantly less scrutiny, particularly under "working" conditions that may involve high temperatures and exposure to water and/or acid gases. I will present computational results focusing on point defect structures (including vacancies, substitutions, and “dangling” linkers) within zeolitic imidazolate frameworks (ZIFs), which may serve as "nucleation" sites for subsequent ZIF degradation. 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. I will also discuss results for the interaction of acid gases with these defective ZIFs and the spectroscopic signatures of these interactions.

Computational characterization of defects in zeolitic imidazolate frameworks

252nd National Meeting (2016)

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