The inhibition effect of metronidazole(MNZ),omeprazole(OPZ)and ketoconazole(KCZ)on steel in 5%H2SO4 solution were investigated by means of weight-loss method,And the influence of concentration,time and temperature on the inhibition per-formance of corrosion inhibitors were tested. The results showed that these corrosion inhibitor could effectively inhibit the corrosion of the steel in 5%H2 SO4 solution. We discussed the relationship between molecular structure of the three kinds of corrosion inhibi-tors and the corrosion inhibition in density functional theory( DFT) . The reswlts show that the corrosion inhibition efficiencies have a certain linearity relation to energy of HOMO,the energy gap between LUMO and HOMO. The theoretical evaluation accorded well with the experiment results.%本文采用失重法研究了在5%的H2 SO4溶液中甲硝唑( MNZ)、奥美拉唑( OPZ)和酮康唑( KCZ)对钢的缓蚀性能，同时测定了浓度、时间和温度对这类缓蚀剂缓蚀性能的影响。结果表明，在5%的H2 SO4溶液中这类缓蚀剂均能有效的抑制钢腐蚀，其中KCZ效果最好，缓蚀效率可达80%以上。并采用密度泛函( DFT)理论计算方法对三种缓蚀剂分子结构与缓蚀性能之间的关系进行了探讨，结果表明，缓蚀效率与分子的最高占据轨道的能量EHOMO、最低空轨道与最高占据轨道的能量差ΔE( ELUMO-EHOMO )有较好的相关性，理论评价结果与实验结果相吻合。
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