C₆₀ as a metal-free catalyst for lithium-oxygen batteries

Carbon materials have shown significant potential as catalysts for lithium-oxygen batteries (LOBs). However, the intrinsic carbon sites are typically inert, necessitating extensive modifications and resulting in a limited density of active sites. Here we present C₆₀ as a metal-free cathode catalyst for LOBs, using density functional theory calculations and experimental verifications. The lithiation reactions on the pristine carbon sites of C₆₀ are energetically favorable due to its curved π-conjugation over the pentagon–hexagon networks. The kinetic analysis specifically reveals low energy barriers for Li₂O₂ decomposition and Li diffusion on C₆₀. Consequently, C₆₀ exhibits significantly higher catalytic activity than typical carbon materials such as graphene and carbon nanotubes. Our electrochemical measurements validate the predictions, notably demonstrating that the intrinsic activity of C₆₀ is comparable to that of noble metals.