The regulatory function of the d-orbital structure in TM@g-t-C<sub>4</sub>N<sub>3</sub> for bifunctional catalysis of the oxygen evolution/reduction reaction
Zhenduo Wang, Mei-Chen Wu, Yuhong Huang, Jian‐Min Zhang, Xiumei Wei
Abstract
A series of bifunctional OER/ORR SACs supported on g-t-C 4 N 3 is proposed. It is found from DFT calculations that the d-orbital structure can regulate the catalytic activity of g-t-C 4 N 3 -based SACs.
Topics & Concepts
BifunctionalCatalysisChemistryFunction (biology)Oxygen evolutionOxygenCrystallographyComputational chemistryPhysical chemistryBiologyBiochemistryOrganic chemistryElectrochemistryElectrodeEvolutionary biologyElectrocatalysts for Energy ConversionAdvanced Memory and Neural ComputingSemiconductor materials and devices