Abstract: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 ran… Show more
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