FTT-based reactivity for the CH₃ OH formation on Fe²⁺ @SiO₂. (a) Reaction mechanism identified for CH₃ OH formation on Fe²⁺ @SiO₂. (b) Energy profiles (in kcal mol⁻¹ ) of the CH₃OH formation, using as 0th reference energy the A + H₂ + CO asymptote. Colour-coding: red, relative ZPE-corrected energies; green, purple, and blue, relative Gibbs energies at 200, 400, and 600 K, respectively. (c) Optimised geometries of the four transition state structures (bond distances in Å). Colour-coding: white, H atoms; grey, C atoms; red, O atoms; beige, Si atoms; and orange, Fe atoms.