Design of Effective Graphene with the TM/O Moiety for the Oxygen Electrode Reaction
Source abstract
Abstract
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 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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Electrocatalysts for Energy Conversion · Advancements in Battery Materials · Supercapacitor Materials and Fabrication
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
The State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050, China
School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
Key Laboratory of Automobile Materials, Ministry of Education, and Department of Materials Science and Engineering, Jilin University, Changchun 130022, China
Funding
National Natural Science Foundation of China
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