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Experimental and theoretical approach for a better understanding of the mechanisms of adsorption and inhibition of corrosion for carbon steel by thiazolidine derivatives in 1 M HCl medium
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-31 , DOI: 10.1039/d4cp02609h L Chahir 1 , N Benzbiria 2 , F Z Tahri 3 , M El Faydy 4 , F Benhiba 1, 5 , D Benmessaoud Left 2 , M Zertoubi 2 , I Warad 6, 7 , M Allali 8 , K Bougrin 3, 9 , A Zarrouk 1, 7
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-31 , DOI: 10.1039/d4cp02609h L Chahir 1 , N Benzbiria 2 , F Z Tahri 3 , M El Faydy 4 , F Benhiba 1, 5 , D Benmessaoud Left 2 , M Zertoubi 2 , I Warad 6, 7 , M Allali 8 , K Bougrin 3, 9 , A Zarrouk 1, 7
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Many sectors have employed various strategies to prolong the life of steel because of its strength and high manufacturing and installation costs. The use of organic inhibitors has been widespread in recent years. The purpose of this investigation is to evaluate the activity of recently synthesized derivatives, namely (Z)-5-benzylidenethiazolidine-2,4-dione (FT-2a), (Z)-5-(2,4-dichlorobenzylidene)thiazolidine-2,4-dione (FT-2c), and (Z)-3-allyl-5-(2,4-dichlorobenzylidene)thiazolidine-2,4-dione (FT-3c), in inhibiting corrosion through electrochemical assays on carbon steel (CS) in 1 M HCl at 303 K. The chosen products (FT-2a, FT-2c, and FT-3c) were selected as corrosion inhibitors due to their eco-friendly composition and biodegradability, aligning with the increasing demand for sustainable products. The findings revealed that the inhibitory activities of FT-2a, FT-2c, and FT-3c improved with increasing concentration, reaching maximum values of 94.10%, 95.30%, and 96.50% for FT-2a, FT-2c, and FT-3c, respectively. In contrast, the corrosion mitigation effectiveness decreased by around 22.69% (for FT-2a), 18.87% (for FT-2c), and 17.81% (for FT-3c) with the rise in temperature from 303 to 333 K. An overview of potentiodynamic polarization (PDP) plots revealed that the three products function as mixed-type inhibitors and adsorb according to the Langmuir isotherm in the corrosive 1 M HCl solution. Surface analysis [scanning electron microscopy (SEM-EDX), contact angle (CA), and X-ray diffraction (XRD)] of the CS specimens demonstrated that the chosen inhibitors were absorbed and formed protective layers that mitigated the impact of corrosion. Strong interactions between FT-2a, FT-2c, and FT-3c molecules and Fe ions at particular atomic sites were identified by analysis of UV-visible spectra. Using techniques such as Fukui functions, molecular dynamics simulations (MDS), and DFT calculations, the impact of the molecular structure of FT-2a, FT-2c, and FT-3c on their capacity to suppress corrosion was investigated. In addition, the protonation of thiazolidine derivatives in acidic media was studied. The results of these various methods were very coherent.
中文翻译：
通过实验和理论方法更好地理解噻唑烷衍生物在 1 M HCl 介质中对碳钢的吸附和抑制腐蚀机制
由于钢材强度高且制造和安装成本高，许多行业都采用了各种策略来延长钢材的使用寿命。近年来，有机抑制剂的使用已得到广泛应用。本研究的目的是评估最近合成的衍生物的活性，即( Z )-5-亚苄基噻唑烷-2,4-二酮( FT-2a )、( Z )-5-(2,4-二氯亚苄基)噻唑烷- 2,4-二酮 ( FT-2c ) 和 ( Z )-3-烯丙基-5-(2,4-二氯亚苄基)噻唑烷-2,4-二酮 ( FT-3c ) 通过碳电化学测定抑制腐蚀在 303 K 的 1 M HCl 中对钢 (CS) 进行腐蚀。所选产品（ FT-2a 、 FT-2c和FT-3c ）因其环保成分和生物降解性而被选为缓蚀剂，符合日益增长的需求可持续产品。结果表明， FT-2a 、 FT-2c和FT-3c的抑制活性随着浓度的增加而提高， FT-2a 、 FT-2c和FT -3c的抑制活性达到最大值94.10%、95.30%和96.50%。分别为3c 。相比之下，随着温度从303 K升高到333 K，缓蚀效果下降了约22.69%（对于FT-2a ）、18.87%（对于FT-2c ）和17.81%（对于FT-3c ）。 动电位极化 (PDP) 图概述表明，这三种产品起到混合型抑制剂的作用，并根据朗缪尔等温线在腐蚀性 1 M HCl 溶液中吸附。 CS 样品的表面分析 [扫描电子显微镜 (SEM-EDX)、接触角 (CA) 和 X 射线衍射 (XRD)] 表明，所选抑制剂被吸收并形成保护层，减轻腐蚀的影响。通过紫外-可见光谱分析，确定了FT-2a 、 FT-2c和FT-3c分子与 Fe 离子在特定原子位点之间的强相互作用。利用福井函数、分子动力学模拟（MDS）和DFT计算等技术，研究了FT-2a 、 FT-2c和FT-3c的分子结构对其抑制腐蚀能力的影响。此外，还研究了噻唑烷衍生物在酸性介质中的质子化。这些不同方法的结果非常一致。
更新日期：2024-09-04
中文翻译：
通过实验和理论方法更好地理解噻唑烷衍生物在 1 M HCl 介质中对碳钢的吸附和抑制腐蚀机制
由于钢材强度高且制造和安装成本高，许多行业都采用了各种策略来延长钢材的使用寿命。近年来，有机抑制剂的使用已得到广泛应用。本研究的目的是评估最近合成的衍生物的活性，即( Z )-5-亚苄基噻唑烷-2,4-二酮( FT-2a )、( Z )-5-(2,4-二氯亚苄基)噻唑烷- 2,4-二酮 ( FT-2c ) 和 ( Z )-3-烯丙基-5-(2,4-二氯亚苄基)噻唑烷-2,4-二酮 ( FT-3c ) 通过碳电化学测定抑制腐蚀在 303 K 的 1 M HCl 中对钢 (CS) 进行腐蚀。所选产品（ FT-2a 、 FT-2c和FT-3c ）因其环保成分和生物降解性而被选为缓蚀剂，符合日益增长的需求可持续产品。结果表明， FT-2a 、 FT-2c和FT-3c的抑制活性随着浓度的增加而提高， FT-2a 、 FT-2c和FT -3c的抑制活性达到最大值94.10%、95.30%和96.50%。分别为3c 。相比之下，随着温度从303 K升高到333 K，缓蚀效果下降了约22.69%（对于FT-2a ）、18.87%（对于FT-2c ）和17.81%（对于FT-3c ）。 动电位极化 (PDP) 图概述表明，这三种产品起到混合型抑制剂的作用，并根据朗缪尔等温线在腐蚀性 1 M HCl 溶液中吸附。 CS 样品的表面分析 [扫描电子显微镜 (SEM-EDX)、接触角 (CA) 和 X 射线衍射 (XRD)] 表明，所选抑制剂被吸收并形成保护层，减轻腐蚀的影响。通过紫外-可见光谱分析，确定了FT-2a 、 FT-2c和FT-3c分子与 Fe 离子在特定原子位点之间的强相互作用。利用福井函数、分子动力学模拟（MDS）和DFT计算等技术，研究了FT-2a 、 FT-2c和FT-3c的分子结构对其抑制腐蚀能力的影响。此外，还研究了噻唑烷衍生物在酸性介质中的质子化。这些不同方法的结果非常一致。
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