Screening green corrosion inhibitors to prevent Al anode corrosion is essential for the development of high-performance Al-air batteries. This paper explores the potential of amide derivative, thiobenzamide (TBA), as the corrosion inhibitor for Al anode, and provides a universal and preferred option for improving Al-air batteries. An array of techniques were employed to probe the inhibition effect of TBA for Al-air battery in 4 M NaOH electrolyte. It is encouraging that TBA as a mixed-type corrosion inhibitor reached the inhibition efficiency of 67.8 % at an optimum addition of 0.07 M, and the specific capacity of Al-air battery dramatically increased from 461.9 mAh·g⁻¹ (for the uninhibited system) to 1532.6 mAh·g⁻¹ (for the TBA added system). The results of X-ray photoelectron spectroscopy (XPS) combined with ab initio molecular dynamics (AIMD) confirm that TBA can be adsorbed on the surface of Al to form a protective film, thus preventing the hydrogen evolution self-corrosion of Al anode. Herein the adsorption behavior occurred mainly through the Al–S–Al and N–Al bonding interaction between S/N atoms in TBA and Al atoms on Al surface based on the investigation of coordination numbers. The computational modeling analysis has revealed an electrolyte regulation way to improve the performance of Al-air batteries in alkaline medium.

筛选绿色缓蚀剂来防止铝阳极腐蚀对于高性能铝空气电池的发展至关重要。本文探讨了酰胺衍生物硫代苯甲酰胺（TBA）作为铝负极缓蚀剂的潜力，并为改进铝空气电池提供了普遍且优选的选择。采用一系列技术探讨了TBA在4 M NaOH电解液中对铝空气电池的抑制作用。令人鼓舞的是，TBA作为混合型缓蚀剂，在最佳添加量0.07 M时，缓蚀效率达到67.8%，铝空气电池的比容量从461.9 mAh·g ⁻¹（对于未缓蚀体系）) 至 1532.6 mAh·g ^-1 (对于添加TBA的系统)。X射线光电子能谱（XPS）结合从头算分子动力学（AIMD）的结果证实，TBA可以吸附在Al表面形成保护膜，从而防止Al阳极析氢自腐蚀。根据配位数的研究，吸附行为主要通过TBA中的S/N原子与Al表面的Al原子之间的Al-S-Al和N-Al键合相互作用发生。计算模型分析揭示了一种提高铝空气电池在碱性介质中性能的电解质调节方法。