مشخصات پژوهش

As one of the potential candidates for electrocatalysis, metal free and nitrogen co-doped graphene has attracted extensive attention in recent years. In this work, the structural stability and ORR mechanism of GeN3 embedded graphene have been Studied theoretically. The kinetically most favorable reaction pathway for ORR is a four-electron process. The kinetically main favorable pathway is O2 dissociation, in witch rate-determining step is the O atom hydrogenation into OH with an energy barrier of 1.41 eV.