A covalent organic framework with asymmetric coordination for the oxygen reduction reaction: a computational study
Through constant-potential first-principles calculations coupled with microkinetic modelling, a covalent organic framework with an asymmetric CoN<sub>2</sub>O<sub>2</sub> moiety is identified to exhibit remarkable oxygen reduction activity, for which the theoretical half-wave potential is 0.98 V. Electronic structure analysis reveals that the asymmetric coordination environment effectively modulates charge redistribution at the active site, thereby enhancing the activation of oxygen species.
Authors
- Albert Pang
- Yujia Tang (ORCID: https://orcid.org/0009-0000-6942-1450)
- Yu Wang (ORCID: https://orcid.org/0000-0002-8833-9564)
- Yafei Li (ORCID: https://orcid.org/0000-0002-6136-863X)
- Bin Shi
Institutions
- Nanjing Normal University (CN)
- Nanjing University of Information Science and Technology (CN)
- Nanjing University of Science and Technology (CN)
Publication Details
- Journal
- Chemical Communications
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cc02119g
- Citations
- 1
- Primary Topic
- Metal-Organic Frameworks: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.54