The electrocatalytic properties of endohedral fullerenes for hydrogen evolution reaction were recently predicted by DFT calculations. However, the experimental catalytic performance of these 0D-nanomaterials under realistic electrochemical environments has not been investigated. Here, we report for the first time the HER electrocatalytic behavior of Sc3N@D3(6140)-C68/MXenes heterostructure using a combination of experimental and theoretical techniques. The non-IPR Sc3N@D3(6140)-C68/MXenes compound exhibited decent catalytic performance toward molecular oxygen generation, with an onset potential of 0.85 mV vs RHE and excellent electrochemical stability, retaining 98% of the initial current after 24 h. The superior performance is attributed to the Schottky barrier between the fused pentagon rings and MXenes interfacial active site.
