Democratizing the Assessment of Thermal Robustness of Metal-Organic Frameworks

S. Bonakala, A. Abutaha, E. Palani, A. Samara, S. Mansour, F. El-Mellouhi
Hamad Bin Khalifa University,

Keywords: Molecular Dynamics Simulations, Metal Organic Frameworks, thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and in situ powder X-ray diffraction (PXRD)


With the pressing need of having reliable materials for carbon dioxide capture, metal-organic frameworks (MOFs) have shown promising performance due to their flexibility 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 its performance under thermal variations. We choose 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 ⁰C 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.