Two-dimensional metal–organic frameworks as bifunctional electrocatalysts for the oxygen evolution reaction and oxygen reduction reaction (OER/ORR): a theoretical study

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.