Hydrogen Evolution Reaction (HER) on Nitrogen-Doped Fullerene as the Efficient Electrocatalyst

Earth abundant carbon materials have been spotlighted in the field of electrocatalysis. Because of low reactivity of the carbon materials, heteroatom doping, structural, and chemical-induced defects were suggested to enhance the catalytic activity of the carbon materials. Among them, nitrogen-doping was successfully applied to achieve the enhanced catalytic activity. Despite of high electrocatalytic activity of nitrogen doped graphene and carbon nanotube, studies on nitrogen-doped fullerene are lack. In this study, we investigated reaction mechanism of hydrogen evolution reaction (HER) on nitrogendoped fullerene via the free energy of hydrogen adsorption, which could be an important descriptor for the activity of HER. Our results indicated that adjacent carbon atoms to nitrogen atom showed highly enhanced catalytic performance. The free energy of hydrogen adsorption was 0.11 eV, which is lower than 0.35 eV for that of pristine fullerene. In terms of hydrogen coverage, more carbon atoms on nitrogen-doped fullerene became thermoneutral active sites for hydrogen adsorption as the coverage increases; a comparable state with platinum