Potential Application of Novel Boron-Doped Graphene\nNanoribbon as Oxygen Reduction Reaction Catalyst

Abstract

The development of carbon-based metal-free\nelectrocatalysts for\noxygen reduction reaction (ORR) is essential for large-scale commercial\napplications of fuel cells. Using density functional theory computations,\nwe explore the potentials of a novel boron-doped graphene nanoribbon\n(BGNR) as an excellent electrocatalyst for ORR in an acidic environment.\nThe plausible reaction pathways are studied, and the optimal reaction\nmechanism is identified. Our results show that ORR at BGNR prefers\nto proceed through a four-electron OOH pathway. The overpotential\nfor ORR on BGNR is calculated to be 0.38 V, which is lower than that\non the Pt-based catalysts (0.45 V). For comparison, we study the catalytic\nactivity of the single B-doped graphene nanoribbon (S-BGNR) and B-doped\ngraphene (BG) for ORR. Remarkably, the para-B distribution on BGNR\nleads to high affinity for O₂ adsorption and excellent\ncatalytic activity, which is superior to S-BGNR and BG. Our results\nindicate that BGNR is a promising metal-free ORR catalyst for fuel\ncells.