. 2021 Nov 10;11(57):36257–36264. doi: 10.1039/d1ra06943h

Calculated reaction barriers (E_a in eV), reaction energies (ΔE in eV), and imaginary frequencies (IMF, cm⁻¹) for elementary reactions of H₂O₂ decomposition on the Fe₃O₄(311) surface.

Elementary steps	E _a	ΔE	IMF (cm⁻¹)
Molecular adsorption
H₂O_2(gas) → H₂O₂*	—	−1.17
H₂O₂* → 2OH*	0.76	−1.44	i424
H₂O₂* → H* + OOH*	0.52	0.22	i493

Dissociate adsorption
H₂O₂_(gas) → H + OOH*	—	−1.57
H* + OOH* → H* + O* + OH*	0.24	0.20	i641
H* + O* + OH→ 2OH	—	−1.44
H* + OOH* → OO* + 2H*	0.79	0.002	i943

Calculated reaction barriers (Ea in eV), reaction energies (ΔE in eV), and imaginary frequencies (IMF, cm−1) for elementary reactions of H2O2 decomposition on the Fe3O4(311) surface.