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. 2023 Feb 7;8(3):1330–1335. doi: 10.1021/acsenergylett.3c00068

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
a

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.