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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,该缓蚀剂在碳钢表面吸附过程符合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(E_(HOMO))、最低分子空轨道能量(E_(LUMO))、能差(ΔE)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。
1-phenyl-3-methyl-5-pyrazolone (PMP) and 1-phenyl-3-carbethoxy-5-pyrazolone (PCP) have been studied by means of adsorption and quantum chemistry methods. Corrosion inhibition mechanism of carbon steel as a pickling inhibitor in 1 mol / L hydrochloric acid. By fitting with adsorption isotherm, the adsorption of the corrosion inhibitor on the surface of carbon steel accords with the Langmuir adsorption isotherm. Quantum chemical parameters obtained from quantum chemical semi-empirical algorithm PM3 and ab initio method 6-31G ~ *: energy of the highest occupied molecular orbital energy (E HOMO), lowest molecular orbital energy (E LUMO), energy difference (ΔE) And the dipole moment (μ) indicate that PMP and PCP ketones form a bonding film and a feedback bond by interacting with iron atoms on the surface of carbon steel to form an adsorption film on the surface of carbon steel to slow down the corrosion reaction.