Abstract The corrosion inhibition effect of the three main constituents in henna extract: lawsone, gallic acid and α- d -glucose, on the Fe (001) surface was studied using density functional theory. Quantum chemical descriptors as well as the interaction energies predict their corrosion inhibition efficiencies to follow the trend: lawsone > gallic acid > α- d glucose consistent with experiments. Lawsone and gallic acid were found to strongly chemisorb on the surface through formation of O Fe or C Fe bonds while the interactions of α-D glucose with the surface are rather weak as steric effects preclude ring C and O interactions with surface Fe-atoms.

中文翻译：

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解开指甲花提取物对铁的腐蚀抑制机制：密度泛函理论研究

摘要 使用密度泛函理论研究了指甲花提取物中的三种主要成分：罗松酮、没食子酸和α-d-葡萄糖对Fe(001)表面的缓蚀作用。量子化学描述符以及相互作用能预测其腐蚀抑制效率遵循趋势：劳森>没食子酸>α-d葡萄糖与实验一致。发现劳森和没食子酸通过形成 O Fe 或 C Fe 键强烈地化学吸附在表面上，而 α-D 葡萄糖与表面的相互作用相当弱，因为空间效应排除了环 C 和 O 与表面 Fe 原子的相互作用。