The family of catecholate-based MOFs are generally thought to conduct electrical charge along the π-stacked pillars contained within. However, the assembly of these MOFs requires the removal of several protons and electrons during the self-assembly of the MOF. In the most simple example, Ni3(HITP)2, the linker is required to lose 6H+ and 3e– to achieve charge neutrality. This talk discusses the energetics of the emergence of H–, H, and H+ defects in the broader family (Metal)3(Ligand)2 family of MOFs, and offers one explanation for the observation of semiconducting behavior for MOFs that are predicted to be metallic.

Hydrogenic defects in conductive metal-organic frameworks

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