Examination of potential of B-CNT (6, 0), Al-CNT (6, 0) and Ga-CNT (6, 0) as novel catalysts to oxygen reduction reaction: A DFT study

Abstract

In this study, the potential of B-CNT (6, 0), Al-CNT (6, 0), Ga-CNT (6, 0) to oxygen reduction reaction via LH and ER mechanisms were examined. The optimal reaction pathways to oxygen reduction on studied surfaces were proposed form thermodynamic view point. In this study, the overpotential values on B-CNT (6, 0), Al-CNT (6, 0), Ga-CNT (6, 0) were 0.35, 0.33 and 0.31 V, respectively. Results showed that overpotential values to oxygen reduction reaction on B-CNT (6, 0), Al-CNT (6, 0), Ga-CNT (6, 0) were lower than overpotential of doped graphene nanoribbons and platinum-based catalysts. Results indicated that, the surface-*OH formation and surface-*OH and H2O creation on B-CNT (6, 0), Al-CNT (6, 0), Ga-CNT (6, 0) were the rate-determining steps of paths 1 and 2, respectively. Results demonstrated that B-CNT (6, 0), Al-CNT (6, 0), Ga-CNT (6, 0) can be considered as potential catalysts to oxygen reduction reaction catalysts with high efficiently.