Study on the mechanism of water transport near the surface of pristine and nitrogen-doped β-graphyne

The transport mechanism of water molecules on the surface of single-layer [Formula: see text]-graphyne is investigated from the first-principles calculations. The result indicates that when water molecules are adsorbed in different stances, their corresponding transport paths are different. When N atoms are doped with sp carbon atoms, the transport pathway of water molecules is opposite to that of intrinsic [Formula: see text]-graphyne, which is due to the charge transfer between atom s. Consequently, this study is conducive to understand the mechanism of nanoscale water transport on the graphyne surface and provides a theoretical basis for exploring the interaction between water and graphyne.