Fig. 5: Proton transfer dynamics.
\({\,\!}^\ast\)O–H distance \({d}_{{\,\!}^\ast{{\rm{OH}}}}\) (a), \({\,\!}^\ast\)O–O distance \({d}_{{\,\!}^\ast{{\rm{OO}}}}\) (b), Fe–\({\,\!}^\ast\)O distance \({d}_{{{{{{{{{\rm{Fe}}}}}}}}}^{* }{{{{{{{\rm{O}}}}}}}}}\) (c) and Fe spin polarization sFe (d) as a function of the time delay to a deprotonation (green line) or a protonation event (purple line), averaged over all proton transfer events (between an adsorbed oxygen \({\,\!}^\ast\)O and a second oxygen O from the solvent) in the simulations of Fe-porphyrin under an applied electric field. Shaded areas correspond to the standard error.
