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. 2022 Jun 2;7(23):19794–19803. doi: 10.1021/acsomega.2c01562

Figure 1.

Figure 1

Structural configurations, PDOS, and catalytic performances of CuN3 moieties with various concentrations. (a–c) SACs containing one, two, and three CuN3 moieties in the simulation box are labeled as 1-CuN3, 2-CuN3, and 3-CuN3, respectively. The bond lengths (Å) of C–N are listed as well. (d–f) PDOSs of 1-CuN3, 2-CuN3, and 3-CuN3. (g–i) Free energy profiles of ORR proceeding on 1-CuN3, 2-CuN3, and 3-CuN3, respectively. (j–l) Free energy profiles of OER proceeding on 1-CuN3, 2-CuN3, and 3-CuN3, respectively. In (g–l), the green arrow refers to the rate-determining step (RDS) and the numbers in green are the values of overpotentials (V).