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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
  1. The Mono(B) configuration was not calculated as a cluster due to the prediction of a high total energy in the periodic model