采用分子模拟方法，研究了含有卤素离子的硫酸溶液中2-巯基苯并噁唑（MBO）、2-巯基苯并咪唑（MBI）和2-巯基苯并噻唑（MBT）三种头基唑类缓蚀剂在Fe表面的吸附成膜机理，从平衡吸附构型、缓蚀剂膜内水分子分布和迁移运动规律、缓蚀剂与金属表面相互作用能等方面系统探索了不同唑类缓蚀剂的缓蚀机理。结果表明：三种缓蚀剂的成膜性能由大到小顺序为MBT > MBI > MBO，质子化的缓蚀剂头基与带负电的金属表面卤素离子之间的静电相互作用是导致不同唑类缓蚀剂成膜性能差异的关键，卤素离子与质子化缓蚀剂分子存在协同作用，能够大大增强缓蚀剂在酸性溶液中的缓蚀性能。

Molecular simulation method was used to study the film formation mechanism of azole inhibitors with different head groups, including 2-mercaptobenzoxazole (MBO), 2-mercaptobenzimidazole (MBI) and 2-mercaptobenzothiazole (MBT), on Fe surface in halogen-containing sulfuric acid solution. The corrosion inhibition mechanism of different azole inhibitors was systematically explored in terms of equilibrium adsorption configuration, distribution and migration of water molecules in the inhibitor film, and interaction energy between the inhibitor and metal surface. The results show that the order of inhibition efficiency of three inhibitors was MBT>MBI>MBO. The electrostatic interaction between protonated inhibitor head group and negatively charged metal surface halogen ions was the key to the difference of film-forming performance of different azole inhibitors. The synergistic effect of halogen ions and protonated inhibitor molecules could greatly enhance the corrosion inhibition ability of inhibitors in acidic solutions.