UiO-66 is one of the most popular MOF materials for catalysis. The Brønsted acidity of its Zr<sub>6</sub>-node is often critical to its catalytic power, particularly in organic transformations such as esterification and hydrolysis. However, the acidity of each individual proton is difficult to measure directly in experiments, which could limit our understanding of the catalytic mechanism. Here, we used density functional theory calculations to quantify the Brønsted acidity of different protons on both pristine and defective Zr6-nodes, including a recently-discovered defective pattern which involves monodentate binding of a carboxylate linker. The calculated acidities were in a different order than the previously reported results that were indirectly assigned from acid-base titration data. Additional computational analyses were performed to help explain the results and reveal the underlying factors that could affect the Brønsted acidity.

Revisiting the brønsted acidity in the metal-organic framework UiO-66

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