Theoretical study demonstrates bifunctional catalytic activity in two-dimensional metal-organic frameworks, highlighting electronic mechanisms governing oxygen reactions.
based on the relationship of adsorbed intermediates. Furthermore, the d-band center theory and crystal orbital Hamilton populations (COHPs) were used to relate the OER/ORR activity to the d-electrons of the central metal. Our study not only provides a novel bifunctional electrocatalyst but also provides some references for other 2D MOFs as electrocatalysts.
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Xu et al. (2023) studied this question.
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