Abstract
The oxygen reduction reaction mechanisms catalyzed by B, N doped α- and γ-graphyne were investigated in detail by DFT methods, in which doped graphynes with different configurations could exhibit different oxygen reduction reaction activities. The B or N single-doped α-B1G and α-N2G and co-doped α-B1N2G and α-B1N3G show relatively low catalytic activities, owing to their unfavorable reversible potential in oxygen reduction steps, while the co-doped α-B1N4G with separated B, N and single-doped γ-NG show relatively high activities. With the further increasing of the N content, the onset potential is largely enhanced to 0.413 V for α-B1(N4)3G. The origin of activity of α-B1(N4)3G and γ-NG is attributed to the higher energy levels of the highest occupied molecular orbital and/or more positive charge (spin) density distributions.
Published Version
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