抄録
We consider hemoglobin (Hb) components for possible use as cathode electrode catalyst in polymer electrolyte fuel cells (PEFCs). We choose iron-porphyrin (FeP) and (imidazole)FeP [(Im)FeP] as a representative heme complex of the Hb active site, and investigate their catalytic activities for O2 dissociation using it ab initio calculations based on density functional theory (DFT). The imidazole ligand suppresses the donation/back-donation of electrons between Fe and O2, resulting in the weakening of the Fe-O2 bond and the strengthening of the O-O bond. Therefore, the catalytic activity of FeP is higher than that of (Im)FeP. [DOI: 10.1380/ejssnt.2004.226]
