Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.041
Publication date: 16th December 2024
Metal-organic frameworks (MOFs) have been one of the most advancing classes of materials in the past few years, with immense potential in the fields of catalysis,[1] gas storage,[2] drug delivery,[3] water purification,[4] etc. However, the fundamental aspect of determining the precise chemical composition of the synthesised MOFs is lacking sufficient attention, although it is crucial for many advanced applications, such as catalysis.
Here, we developed a simple yet robust methodology to derive the minimal formula of the synthesised MOF material.[5] To achieve this, we combine Nuclear Magnetic Resonance (NMR) spectroscopy, Thermogravimetric analysis (TGA), and UV-Vis spectroscopy. We investigated the previously used methodologies that solely rely on TGA and demonstrated why the assumptions that were made in this technique are not justified. We further dive deep into the use of NMR to quantify the different organic molecules present in the framework. We have also shown the crucial influence of digestion methods and relaxation time on the accurate determination of the minimal formula. Finally, we highlighted the importance of determining the amount of chloride ions in the MOF structure and showcased that chloride is present in significant quantities when a MOF is synthesized from chloride-based precursors such as ZrCl4 of ZrOCl2.
We also introduce the concept of “room temperature molar mass” as this is more significant in terms of applications of MOFs and has arrived at a fully charge-balanced and chemically feasible minimal formula. We used our methodology to derive the room temperature minimal formula of MOF-808 and UiO-66 to show the generality of our technique. This work thus lays the foundation for a more rigorous reporting of MOF compositions.
The authors thank the Swiss National Science Foundation (51NF-40-205608 and 218106) and the FWO Fellowship (G025624N; 68090/11C9320N) for funding. The authors acknowledge Ajmal Roshan Unniram Parambil for validating the methodology and the fruitful discussions.
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