Hydrogen Evolution Reaction on Fullerene Activated by Substitution of Nitrogen via DFT Calculation

Abstract

Carbon based materials have been focused as alternatives for existing precious electrocatalyst of fuel cell and electrolysis. Among them, heteroatom doped CNT and graphene have been studied since its optimal performance and stability. Heteroatom doping changes the electronic structure of adjacent carbon atoms, and activates them. Differently with CNT and graphene, there was not much study about fullerene as electrocatalyst. Recently, some papers suggested that heteroatom doped fullerene (heterofullerene) can be used as electrocatalyst (e.g. oxygen evolution reaction and oxygen reduction reaction). However, whether fullerene become alternatives for transition metals or metal oxides have to be investigated. In this study, we explored hydrogen evolution reaction on nitrogen doped fullerene using DFT calculation. Nitrogen doping activated three carbon atoms as hydrogen adsorption site. When hydrogen was simultaneously adsorbed on two carbon atoms near nitrogen, it showed optimal electrocatalytic performance, comparable with that of Pt.