Electrostatic potential-derived charge: a universal OER performance descriptor for MOFs.

ABSTRACT: Metal-organic frameworks (MOFs) provide opportunities for the design of high-efficiency catalysts attributed to their high compositional and structural tunability. Meanwhile, the huge number of MOFs poses a great challenge to experimental-intensive development of high-performance functional applications. By taking the computationally feasible and structurally representative trigonal prismatic secondary building units (SBUs) of MOFs as the entry point, we introduce a descriptor-based approach for designing high-performance MOFs for the oxygen evolution reaction (OER). The electrostatic potential-derived charge (ESPC) is identified as a robust and universal OER performance descriptor of MOFs, showing a distinct linear relationship with the onset potentials of OER elemental steps. Importantly

SUBMITTER: Xue X 

PROVIDER: S-EPMC9667949 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature