Table 1. Results of Nudged Elastic Band (NEB) Calculations for the Dissociation of OOH to O/OHa.
r [Å] | Ga [eV] | ΔG [eV] |
---|---|---|
∞ | 0.97 | –0.45 |
8.5 | 0.78 | –0.19 |
8.0 | 0.68 | –0.18 |
6.0 | 0.51 | –0.18 |
4.0 | 0.32 | 0.07 |
Results obtained at the CoCo model with variable pore radius (r). Ga is the activation barrier; ΔG = ΔGO/OH – ΔGOOH is the dissociation reaction free energy.