Table 3.
Energy gap (Eg), chemical hardness (η), chemical potential (μ), and electrophilicity index (ω) values of *O2, *H2O, *H2O2 intermediates and defect structures.
| Defect | Intermediate/structure | Eg/eV | η/eV | μ/eV | ω/eV |
|---|---|---|---|---|---|
| CU2–N6/GR (01) | Cu2–N6/Gr | 0.04 | 0.04 | −0.13 | 0.23 |
| O + O | 0.03 | 0.03 | −0.14 | 0.33 | |
| H2O | 0.03 | 0.03 | −0.12 | 0.23 | |
| H2O2 | – | – | – | – | |
| CU2–N6/GR (02) | O + O | 0.03 | 0.03 | −0.14 | 0.35 |
| H2O | 0.03 | 0.03 | −0.12 | 0.22 | |
| H2O2 | – | – | – | – | |
| CU2–N8/GR | Cu2–N8/Gr | 0.05 | 0.05 | −0.12 | 0.15 |
| O2 | 0.04 | 0.04 | −0.13 | 0.19 | |
| H2O | 0.05 | 0.05 | −0.11 | 0.13 | |
| H2O2 | – | – | – | – | |
| CU-N4/GR | Cu–N4/Gr | 0.03 | 0.03 | −0.13 | 0.27 |
| O2 | 0.04 | 0.04 | −0.13 | 0.19 | |
| H2O | 0.04 | 0.04 | −0.11 | 0.16 | |
| H2O2 | 0.03 | 0.03 | −0.12 | 0.21 |