ZIF‑8 Vibrational Spectra: Peak Assignments and Defect Signals

Zeolitic imidazolate framework (ZIF-8) is a promising material for gas separation applications. It also serves as a prototype for numerous ZIFs, including amorphous ones, with a broader range of possible applications, including sensors, catalysis, and lithography. It consists of zinc coordinated wit...

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Bibliographic Details
Published in:ACS applied materials & interfaces 2024-05, Vol.16 (21), p.27887-27897
Main Authors: Ahmad, Mueed, Patel, Roshan, Lee, Dennis T., Corkery, Peter, Kraetz, Andrea, Prerna, Tenney, Samuel A., Nykypanchuk, Dmytro, Tong, Xiao, Siepmann, J. Ilja, Tsapatsis, Michael, Boscoboinik, J. Anibal
Format: Article
Language:English
Subjects:
Defects in ZIFs
IR Spectra
MATERIALS SCIENCE
MOFs
Peak Assignments
Surfaces, Interfaces, and Applications
Vibrational Spectroscopy
ZIFs
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Summary:Zeolitic imidazolate framework (ZIF-8) is a promising material for gas separation applications. It also serves as a prototype for numerous ZIFs, including amorphous ones, with a broader range of possible applications, including sensors, catalysis, and lithography. It consists of zinc coordinated with 2-methylimidazolate (2mIm) and has been synthesized with methods ranging from liquid-phase to solvent-free synthesis, which aim to control its crystal size and shape, film thickness and microstructure, and incorporation into nanocomposites. Depending on the synthesis method and postsynthesis treatments, ZIF-8 materials may deviate from the nominal defect-free ZIF-8 crystal structure due to defects like missing 2mIm, missing zinc, and physically adsorbed 2mIm trapped in the ZIF-8 pores, which may alter its performance and stability. Infrared (IR) spectroscopy has been used to assess the presence of defects in ZIF-8 and related materials. However, conflicting interpretations by various authors persist in the literature. Here, we systematically investigate ZIF-8 vibrational spectra by combining experimental IR spectroscopy and first-principles molecular dynamics simulations, focusing on assigning peaks and elucidating the spectroscopic signals of putative defects present in the ZIF-8 material. We attempt to resolve conflicting assignments from the literature and to provide a comprehensive understanding of the vibrational spectra of ZIF-8 and its defect-induced variations, aiming toward more precise quality control and design of ZIF-8-based materials for emerging applications.
ISSN:1944-8244
1944-8252
DOI:10.1021/acsami.4c02396