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 C-60 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 C-60 are energetically favorable due to its curved -conjugation over the pentagon-hexagon networks. The kinetic analysis specifically reveals low energy barriers for Li2O2 decomposition and Li diffusion on C-60. Consequently, C-60 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 C-60 is comparable to that of noble metals.