运用吸附模型和量子化学的方法研究了1-苯基-3-甲基-5-吡唑啉酮(PMP)和1-苯基-3-乙酯基-5-吡唑啉酮(PCP)作为酸洗缓蚀剂在1 mol/L盐酸中对碳钢的缓蚀机理.通过与吸附等温式拟合,该缓蚀剂在碳钢表而吸附过程符合Langmuir吸附等温线.通过量子化学半经验算法PM3以及从头算法6-31G*得到的量子化学参数:最高占有分子轨道能量(EHOMO)、最低分子空轨道能量(ELUMO)、能差(△E)以及偶极距(μ)说明,PMP和PCP酮通过与碳钢表面铁原子作用形成配位键和反馈键,在碳钢表面形成一层吸附膜,减缓腐蚀反应的发生.
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