O2 binding to cytochrome c oxidase-inspired nanomaterials

We investigate O2 binding to cytochrome c oxidase (CcO)-inspired nanomaterials using ab initio density functional calculations. We consider iron-porphyrin (FeP) and copper-(imidazole)3 [Cu(Im)3] as a representative of the active binuclear center, and explore the effect of the Cu(Im)3 on the FeP–O2 adduct in relation to the geometric, vibrational, electronic and energetic properties. We find that the Cu(Im)3 induces the weak O–O and Fe–O bonds mainly because of the electron transfer to the O2 and the spin polarization of the Fe and O2 by bridging the O2 between the Fe and Cu, possibly resulting in the facile O2 dissociation.