Theoretical Nanoarchitectonics: DFT Calculation of the Adsorption Energy of Oxygen Atoms on Platinum Nanowires Formed on One-Dimensionally Polymerized Fullerene Molecules

Abstract The adsorption energy of oxygen onto the Pt atoms bound to carbon substrates, such as one-dimensionally polymerized C 60 and Li@C 60 molecules, was investigated using density functional theory calculations. The oxygen adsorption energy varies depending on the bonding structure between Pt and carbon atoms. The local density of states (LDOS) center of the Pt 5d orbitals and the oxygen adsorption energy exhibited linear relationships, showing a decrease in the magnitude of oxygen adsorption energy with a downward shift of LDOS center of the Pt atoms bound to the one-dimensionally polymerized fullerene molecules. The study findings suggest that a suitable Pt-carbon bonding structure should be selected to improve the oxygen reduction reaction activity of Pt catalysts, whose bonding strength with oxygen is influenced by the supporting carbon atoms.