Transition metal embedded in two-dimensional bi-BN as high activity single atom electrocatalyst for oxygen reduction reactions

Searching for stable, highly effective and cost-efficient catalysts for the oxygen reduction reaction (ORR) is important to addressing the energy crisis and environmental issues. A single atom embedded in two-dimensional boron nitride materials is a viable candidate for the ORR to replace Pt-based catalysts. Herein, by making use of density functional theory (DFT) simulations, we systematically study a novel two-dimensional boron nitride materials (bi-BN) embedded by 23 kinds of transition metal (TM) atoms ranging from Ti to Au as high activity single atom electrocatalyst for the ORR. According to the initial screening criteria (-4.92 eV < ?G(O*) < 0 eV), 13 kinds of TM-bi-BN (TM = Ti, V, Cr, Mn, Fe, Co, Ni, Ru, Rh, Pd, Ag, Pt, Au) meet the criteria and are selected to study their ORR performance in this work. Our calculations indicate that Au-bi-BN has the most superior ORR performance with the lowest overpotential (0.43 V), which was lower than that of Pt (0.45 V) as ORR catalyst. The origin of the catalytic activity of the ORR is studied by the linear correlation between these oxygen-containing intermediates, the volcanic curve, the d-band center and the crystal orbital Hamilton populations. Ab Initio Molecular Dynamics simulation suggests that Au-bi-BN is thermodynamically stable at 300 K. Our results not only offer valuable insights into the utility of boron-nitride materials as catalysts for ORR, but also facilitate the development of novel catalysts for ORR through improved comprehension of the material properties.