Calculated Bader charge and magnetization for Fe atoms, H2O2, and OH groups before and after H2O2 decomposition. The positive and negative values of the Bader charge represent the loss and gain electrons, respectively.
| Species | Bader charge | Magnetization | Species | Bader charge | magnetization |
|---|---|---|---|---|---|
| Free surface | Free surface | ||||
| Fetet | 1.32 | 3.782 | Feoct1 | 1.68 | 4.248 |
| Feoct | 1.67 | 4.240 | Feoct2 | 1.69 | 4.262 |
| Molecular adsorption | Dissociative adsorption | ||||
| Fetet | 1.36 | 3.804 | Feoct1 | 1.73 | 4.258 |
| Feoct | 1.67 | 4.243 | Feoct2 | 1.71 | 4.276 |
| H2O2 | −0.012 | — | H–OOH | −0.09 | — |
| OH on the Fetet/Feoct | OH on the Feoct1/Feoct2 | ||||
| Fetet | 1.69 | 4.249 | Feoct1 | 1.69 | 4.258 |
| Feoct | 1.71 | 4.234 | Feoct2 | 1.70 | 4.278 |
| OH–Fetet | −0.47 | — | OH–Feoct1 | −0.50 | — |
| OH–Feoct | −0.51 | — | OH–Feoct2 | −0.45 | — |