Abstract
UiO-66 is one of the most popular metal–organic framework materials for catalysis. The Brønsted acidity of its Zr6-node is often critical to its catalytic power, but the acidity of each individual proton is difficult to measure directly in experiments. Here, we used density functional theory calculations to quantify the Brønsted acidity of different protons on both pristine and defective Zr6-nodes. The calculated acidities were in a different order than the previously reported results that were indirectly assigned from titration. Additional computational analyses were performed to help explain the results and reveal the underlying factors that could affect the acidity.
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