吡唑啉酮类缓蚀剂在1 mol/L盐酸中吸附缓蚀机理的研究

中国腐蚀与防护学报

2010, Vol. 30

Issue (4): 278-282

研究报告

本期目录 | 过刊浏览

吡唑啉酮类缓蚀剂在1 mol/L盐酸中吸附缓蚀机理的研究

曹琨^1,2,李伟华²,于良民¹,李云菊³,侯保荣²

1. 中国海洋大学化学化工学院青岛 266100
2. 中国科学院海洋研究所山东省腐蚀科学重点实验室青岛 266071
3. 重庆大学化学与化工学院重庆 400044

THEORETICAL STUDY OF PYRAZOLONE AS CORROSION INHIBITOR OF STEEL IN 1 mol/L HCl MEDIA

CAO Kun^1,2, LI Weihua², YU Liangmin¹, LI Yunju³,HOU Baorong²

1. College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao 266100
2. Shandong Key Laboratory of Corrosion Science, Institute of Oceanology, Chinese Academy of Sciences, Qingdao 266071
3. College of Chemistry and Chemical Engineering,Chongqing University, Chongqing 400044

全文: PDF(1082 KB)

摘要:

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。

关键词 ：缓蚀剂, 吡唑啉酮, 量子化学, 吸附等温线

Abstract：

The inhibition of corrosion of mild steel in 1 mol/L HCl by 1-phenyl-3-methyl-5-pyrazolone (PMP) and 1-phenyl-3-carbethoxy-5-pyrazolone (PCP) was investigated by using mass loss experiment and quantum chemical method: semi-empirical PM3 and density functional theory (DFT) method 6-31G*. The results of mass loss test showed that the highest inhibition efficiency of PMP and PCP reached 93% and 91% respectively at 1.0×10^-3 mol/L. A linear fit to Langmuir isotherm was obtained between C/θ and C. Quantum chemical parameters such as highest occupied molecular orbital energy (E_HOMO), lowest unoccupied molecular orbital energy (E_LUMO), energy gap (ΔE) and dipole moment (μ) have been calculated for these compounds by using semi-empirical PM3 and 6-31G*. The lone electron pair of the nitrogen atom and the π-electrons of the phenyl make it possible to form coordination bond with iron surface.

Key words： corrosion inhibitor pyrazolone quantum chemical absorption isotherm

收稿日期: 2009-07-09

ZTFLH:

TG174.42

基金资助:

国家高技术研究发展计划项目（2008AA09Z317）资助

通讯作者: 李伟华 E-mail: liweihua@ms.qdio.ac.cn

Corresponding author: LI Weihua E-mail: liweihua@ms.qdio.ac.cn

作者简介: 曹琨，男，1984年，博士生，研究方向为金属腐蚀与防护

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引用本文:

曹琨,李伟华,于良民,李云菊,侯保荣. 吡唑啉酮类缓蚀剂在1 mol/L盐酸中吸附缓蚀机理的研究[J]. 中国腐蚀与防护学报, 2010, 30(4): 278-282.
CAO Kun, YU Liang-Min, LI Wei-Hua, HOU Bao-Rong, LI Yun-Ju. THEORETICAL STUDY OF PYRAZOLONE AS CORROSION INHIBITOR OF STEEL IN 1 mol/L HCl MEDIA. J Chin Soc Corr Pro, 2010, 30(4): 278-282.

链接本文:

https://www.jcscp.org/CN/ 或 https://www.jcscp.org/CN/Y2010/V30/I4/278

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