RuO2(110) OER Free Energy Step Diagram
η = 2.293 V | Limiting step: 2 | T=298.15K
Step Free Energies
| Step | Reaction | ΔG (eV) |
|---|
| 1 | * + H₂O → *OH + H⁺ + e⁻ | 2.4952 |
| 2 | *OH → *O + H⁺ + e⁻ | 3.5229 |
| 3 | *O + H₂O → *OOH + H⁺ + e⁻ | -1.6336 |
| 4 | *OOH → O₂ + * + H⁺ + e⁻ | 0.5355 |
Gibbs Free Energies
| System | G (eV) | E_DFT (eV) | ZPE (eV) | TS (eV) |
|---|
| clean | -4274.792781 | -4274.792781 | 0.00000 | 0.00000 |
| *OH | -4282.673257 | -4282.673257 | 0.00000 | 0.00000 |
| *O | -4275.737636 | -4275.737636 | 0.00000 | 0.00000 |
| *OOH | -4287.746883 | -4287.746883 | 0.00000 | 0.00000 |
| H2O(g) | -13.788359 | -14.226625 | 0.57198 | 0.18090 |
| H2(g) | -6.825402 | -6.768772 | 0.26829 | 0.37626 |