Table 1.
Total and relative energies from DFT PBE96 simulations for the vacuum surface models and solvated surfaces models of the (100) surface of goethite
| Surface model | Molecular formula of supercell | Average total energy (a.u.) | Relative energy (kJ/mol) |
|---|---|---|---|
| Vacuum surface models | |||
| 3 × 2 surface I | Fe24O60H48 | −1660.543130 | 0 |
| 3 × 2 surface II | Fe24O60H48 | −1660.379184 | 430.6 |
| 3 × 2 surface ID | Fe24O60H48 | −1660.328303 | 564.3 |
| Solvated surface models | |||
| 3 × 2 surface I + 53H2O | Fe24O113H154 | −2570.717514 | 0 |
| 3 × 2 surface II + 53H2O | Fe24O113H154 | −2570.566486 | 397.7 |
| 3 × 2 surface ID + 53H2O | Fe24O113H154 | −2570.498789 | 574.5 |