▎ 摘　　要

Metal corrosion can potentially cause catastrophic engineering accidents threatening personal safety; thus, coating protection is a tremendously valuable anti-corrosion initiative. Recently, biphenylene, a novel two-dimensional (2D) graphene-based material, has achieved a remarkable synthetic breakthrough; the anti-corrosion properties of biphenylene, with its specific pore structure, are predicted to be beneficial in applications of metal corrosion resistance. In this study, the anti-corrosion mechanism of biphenylene is deciphered utilizing first principles and molecular dynamics. The results suggest that biphenylene with tetragonal, hexagonal, and octagonal carbon rings supplies adequate sites for stable O atom adsorption. The charge transfer amounts of +0.477 and +0.420 e facilitate the formation of a compact oxygen-rich layer on the material surface to acquire outstanding anti-corrosion properties. The moderate wettability of biphenylene prevents the water-based solution from encroaching on the biphenylene coating and substrate. In addition, the intensive binding between biphenylene and the aluminum substrate strengthens the integration of the two heterogeneous structures with -413.7 and 415.5 eV, which guarantees the durable application of biphenylene coating.