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近期,我院青年教师肖蓓蓓,研究生刘厚义,杨磊等的研究成果“Design effective graphene with TM/O moietyf for the oxygen electrode reaction”在《ACS Appl. Energy Mater.》上发表。

发布时间:2020-01-03浏览次数:596

    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