Design of Effective Graphene with the TM/O Moiety for the Oxygen Electrode Reaction

• Published in: ACS applied energy materials Vol. 3; no. 1; pp. 260 - 267
• Main Authors: Xiao, B. B, Liu, H. Y, Yang, L, Song, E. H, Jiang, X. B, Jiang, Q
• Format: Journal Article
• Language: English
• Published: American Chemical Society 27-01-2020
• Subjects: thermodynamic analysis; functional graphene; oxygen electrode reaction; electrocatalysis; density functional theory
• ISSN: 2574-0962; 2574-0962
• DOI: 10.1021/acsaem.9b01457

Development of effective bifunctional electrocatalysts for the oxygen electrode reaction is desirable. In this work, the electrocatalytic performance of transition metals and oxygen (TM/O) codecorated graphene 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 E b. The enhanced E b weakens the adsorption ability and decreases the corresponding overpotentials. Our finding provides a rational strategy to design functional carbon-based electrocatalysts.