论文简介如下：
Development of effective bifunctionalelectrocatalysts for oxygen electrode reaction is desirable. In this work, the electrocatalytic performance of transition metals and oxygen (TM/O) codecoratedgraphene is evaluated by density functional theory calculations. The outstanding NiO2-pen moiety (a NiO2C2 structure with O atoms in the pentatomic ring) is screened out due to its low overpotential and good stability. Furthermore, the results indicate that the catalytic activity of TM/O sites is inversely correlated with the binding energy Eb. The enhanced Eb weakens the adsorption ability and decreases the corresponding overpotentials. Our finding provides a rational strategy to design functional carbon-based electrocatalysts.
Keywords:electrocatalysis, oxygen electrode reaction, functional graphene, density functional theory, thermodynamic analysis
全文链接：https://pubs.acs.org/doi/10.1021/acsaem.9b01457