Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings
Abstract
:1. Introduction
2. Results and Discussion
2.1. Structure, Stability, Electronic Property and HER Electrocatalytic Activity of Pristine R-graphyne
2.2. The HER Performance of TM@R-graphyne (TM = Fe, Ru, Os, Co, Rh, Ir, Ni, Pd and Pt)
2.3. Evaluation of OER Catalytic Activity of TM@R-graphyne
3. Computational Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Li, C.; Li, T.; Yu, G.; Chen, W. Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings. Molecules 2023, 28, 3888. https://doi.org/10.3390/molecules28093888
Li C, Li T, Yu G, Chen W. Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings. Molecules. 2023; 28(9):3888. https://doi.org/10.3390/molecules28093888
Chicago/Turabian StyleLi, Cuimei, Tianya Li, Guangtao Yu, and Wei Chen. 2023. "Theoretical Investigation of HER and OER Electrocatalysts Based on the 2D R-graphyne Completely Composed of Anti-Aromatic Carbon Rings" Molecules 28, no. 9: 3888. https://doi.org/10.3390/molecules28093888