Table 2 Periodic (total energies, eV) and cluster (Gibbs free energies, Hartrees) with relative differences (ΔE and ΔG, respectively) among model configurations and the respective outer-sphere models which are set to 0 as a reference
From: Density functional theory modeling of chromate adsorption onto ferrihydrite nanoparticles
E | ΔE (kJ/mol) | G | ΔG (kJ/mol) | |
|---|---|---|---|---|
Aqueous | − 4309.16810 | + 60 | – | – |
Outer-sphere | ||||
Periodic | − 4309.78815 | 0 | – | – |
M06/2x | − 6814.00142 | 0 | − 6813.58455 | 0 |
B3LYP | − 6815.08577 | 0 | − 6814.68635 | 0 |
PBE0 | − 6811.91911 | 0 | − 6811.50906 | 0 |
Mono(A) | ||||
Periodic | − 4308.52000 | + 122 | – | – |
M06/2x | − 6813.98644 | + 39 | − 6813.56964 | + 39 |
B3LYP | − 6815.07531 | + 27 | − 6814.67559 | + 28 |
PBE0 | − 6811.91929 | − 1 | − 6811.50402 | + 13 |
Mono(B) | − 4306.73599 | + 294 | – | – |
Bi(A) | ||||
Periodic | − 4308.44527 | + 130 | – | – |
M06/2x | − 6813.97253 | + 76 | − 6813.56314 | + 56 |
B3LYP | − 6815.07753 | + 22 | − 6814.68274 | + 9 |
PBE0 | − 6811.90971 | + 25 | − 6811.50634 | + 7 |
Bi(B) | ||||
Periodic | − 4310.15441 | − 35 | – | – |
M06/2x | − 6813.96421 | + 98 | − 6813.55141 | + 87 |
B3LYP | − 6815.07864 | + 19 | − 6814.67830 | + 21 |
PBE0 | − 6811.90861 | + 28 | − 6811.49878 | + 27 |