A covalent organic framework with asymmetric coordination for the oxygen reduction reaction: a computational study
Aoshuang Pang1, Bo-Cong Shi2, Yu Wang1
1Jiangsu Key Laboratory of New Power Batteries, Ministry of Education Key Laboratory of NSLSCS, School of Chemistry and Materials Science, Nanjing Normal University, 1 Wenyuan Road, Nanjing 210023, P. R. China. yu.wang@njnu.edu.cn.
Abstract:
Through constant-potential first-principles calculations coupled with microkinetic modelling, a covalent organic framework with an asymmetric CoN2O2 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.
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