Table 1 Fh surface acidity calculations: umbrella sampling results versus MUSIC models
From: Probing atomic-scale processes at the ferrihydrite-water interface with reactive molecular dynamics
Proton (ReaxFF charge) | \(\Delta \text {G}\) \((\text {kJ mol}^{-1})\) | \(\text {pK}_a\) | MUSIC modela | |
|---|---|---|---|---|
Species | \(\text {pK}_a\) | |||
1 (medium) | 48.1 ± 0.6 | 8.40 ± 0.1 | Fe2OH | 8.2 |
2 (high) | 40.9 ± 0.4 | 7.17 ± 0.07 | FeOH2 | 8.0 |
3 (low) | 33.4 ± 0.4 | 5.85 ± 0.08 | Fe3OH | 5.5 |