The transport mechanism of water molecules on the surface of single-layer β-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 β-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.

中文翻译：

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纯氮掺杂β-石墨烯表面附近的水传输机理研究

水分子在单层表面的传输机制β-graphyne 由第一性原理计算研究。结果表明，当水分子以不同的姿态被吸附时，其对应的传输路径是不同的。当 N 原子掺杂sp碳原子，水分子的传输途径与本征相反β-graphyne，这是由于原子 s 之间的电荷转移。因此，本研究有助于理解石墨炔表面纳米级水传输的机理，为探索水与石墨炔的相互作用提供理论依据。