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Democratizing the Assessment of Thermal Robustness of Metal–Organic Frameworks

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submitted on 2024-04-04, 07:59 and posted on 2024-04-04, 07:59 authored by Satyanarayana Bonakala, Anas Abutaha, Palani Elumalai, Ayman Samara, Said Mansour, Fedwa El-Mellouhi

With the pressing need of having reliable materials for carbon dioxide capture, metal–organic frameworks (MOFs) have shown promising performance due to their flexible sign and tunable functionality by applying reticular chemistry principles. One of the main characteristics of practical MOFs is to design thermally robust candidates for sustainable functionality. Here, we introduce a comprehensive methodology for examining the thermal stability of MOFs by combining theoretical calculations and affordable experimental methods to fully describe their performance under thermal variations. We chose the prototypical MOF, HKUST-1, to assess the methodology by performing density functional theory and classical molecular dynamics simulations and validating with experiments such as in situ powder X-ray diffraction, differential scanning calorimetry, and thermogravimetric analysis. HKUST-1 shows thermal robustness until a temperature of 240 °C at different atmospheric gases with a reversible breathing trend with temperature. This methodology is affordable as it uses minimal experimental testing and can be applied to any MOF materials to explore its suitability for practical applications.

Other Information

Published in: ACS Omega
License: https://creativecommons.org/licenses/by-nc-nd/4.0/
See article on publisher's website: https://dx.doi.org/10.1021/acsomega.2c05345

History

Language

  • English

Publisher

American Chemical Society

Publication Year

  • 2022

License statement

This Item is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU