Two-dimensional metal–organic frameworks as bifunctional electrocatalysts for the oxygen evolution reaction and oxygen reduction reaction (OER/ORR): a theoretical study
Feifei Xu, Zhixiao Gao, Zhencui Ge, Hao Ma, Hao Ren, Houyu Zhu, Yuhua Chi, Wenyue Guo, Wen Zhao
Abstract
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.
Topics & Concepts
OverpotentialBifunctionalOxygen evolutionCatalysisChemistryElectrocatalystBifunctional catalystInorganic chemistryMetalAdsorptionChemical engineeringPhysical chemistryElectrochemistryOrganic chemistryElectrodeEngineeringElectrocatalysts for Energy ConversionAdvanced battery technologies researchAdvancements in Battery Materials