Synergy of dual-atom catalysts deviated from the scaling relationship for oxygen evolution reaction
Chinese Academy of Sciences · Qingdao Institute of Bioenergy and Bioprocess Technology · +4 more institutions
Abstract
Dual-atom catalysts, particularly those with heteronuclear active sites, have the potential to outperform the well-established single-atom catalysts for oxygen evolution reaction, but the underlying mechanistic understanding is still lacking. Herein, a large-scale density functional theory is employed to explore the feasibility of *O-*O coupling mechanism, which can circumvent the scaling relationship with improving the catalytic performance of N-doped graphene supported Fe-, Co-, Ni-, and Cu-containing heteronuclear dual-atom catalysts, namely, M'M@NC. Based on the constructed activity maps, a rationally designed descriptor can be obtained to predict homonuclear catalysts. Seven heteronuclear and four…
Citation impact
- FWCI
- 12.05
- Percentile
- 100%
- References
- 105
Authors
6- CFCong FangCorresponding
Chinese Academy of Sciences, Qingdao Institute of Bioenergy and Bioprocess Technology
- JZJian Zhou
Chinese Academy of Sciences, Qingdao Institute of Bioenergy and Bioprocess Technology, University of Chinese Academy of Sciences
- LZLili Zhang
Chinese Academy of Sciences, Qingdao Institute of Bioenergy and Bioprocess Technology, University of Chinese Academy of Sciences
- WWWenchao Wan
Max Planck Institute for Chemical Energy Conversion
- YDYuxiao Ding
Lanzhou Institute of Chemical Physics, University of Chinese Academy of Sciences
Topics & keywords
- Heteronuclear molecule
- Homonuclear molecule
- Catalysis
- Overpotential
- Atom (system on chip)
- Density functional theory
- Graphene
- Chemical physics