ZIF-8 Vibrational Spectra: Peak Assignments and Defect Signals

Ahmad, Mueed; Patel, Roshan; Lee, Dennis T.; Corkery, Peter; Kraetz, Andrea; Prerna, None; Tenney, Samuel A.; Nykypanchuk, Dmytro; Tong, Xiao; Siepmann, J. Ilja; Tsapatsis, Michael; Boscoboinik, J. Anibal

doi:10.1021/acsami.4c02396

Title: ZIF-8 Vibrational Spectra: Peak Assignments and Defect Signals

Journal Article · 15 May 2024 · ACS Applied Materials and Interfaces

DOI: https://doi.org/10.1021/acsami.4c02396 · OSTI ID:2372688

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^[3]; Corkery, Peter ^[4]; Kraetz, Andrea ^[4];

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^[5]; Nykypanchuk, Dmytro ^[5]; Tong, Xiao ^[5];

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Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
Univ. of Minnesota, Minneapolis, MN (United States)
Stony Brook Univ., NY (United States); Johns Hopkins Univ., Baltimore, MD (United States)
Johns Hopkins Univ., Baltimore, MD (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Johns Hopkins Univ., Baltimore, MD (United States); Johns Hopkins Univ., Laurel, MD (United States)

In this study, Zeolitic Imidazolate Framework-8 (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 post-synthesis 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. Infra-red (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 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 towards more precise quality control and design of ZIF-8-based materials for emerging applications.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: SC0012704; SC0021212; SC0021304; SC0021268

OSTI ID:: 2372688

Report Number(s):: BNL--225697-2024-JAAM; {"","Journal ID: ISSN 1944-8244"}

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 21 Vol. 16; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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