Stability of Metal–Organic Frameworks in Organic Media with Acids and Bases

Metal–organic frameworks (MOFs) have been widely used in the sorption and separation realms, in which chemical resistance plays an important role. However, there is a notable lack of research on the stability of MOFs in organic media. Herein, we investigate the stability of five MOFs (UiO-66-NH2, MIL-101(Cr), HKUST-1, MOF-74(Ni), and ZIF-8) in organic media, including acids and bases. Material characterizations based on powder X-ray diffraction and gas sorption provide a comprehensive analysis of the stability trends. In aqueous systems, these MOFs align with Pearson’s Hard and Soft Acids and Bases (HSAB) theory. Conversely, in organic solvents, all five MOFs exhibit enhanced robustness compared to that in aqueous systems, even in the presence of acids and bases. Molecular dynamics (MD) simulations offer molecular-level insights into the interactions between the MOFs and organic molecules. These findings may assist in seeking robust MOF candidates to apply in suitable organic-containing liquid systems such as catalysis and separation.