Theoretical and experimental research of the ability of quinolin-8-ol compound derivative to inhibit C-steel corrosion in a molar hydrochloric acid environment

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2025-01-07 DOI:10.1016/j.cdc.2025.101181

N. Timoudan , A. Barrahi , L. Adlani , Abhinay Thakur , M. Rbaa , F. Benhiba , R. Hsissou , I. Warad , H. Zarrok , B. Lakhrissi , G. Kaichouh , F. Bentiss , A. Zarrouk

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引用次数: 0

Abstract

In this work, the effectiveness of 5-((2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazol-1-yl)methyl)quinoline-8-ol (NDIQ) as a corrosion inhibitor for carbon- steel (C/steel) of 1.0 M hydrochloric acid was examined using electrochemical methods, scanning electron microscopy (SEM-EDS), and ultraviolet-visible spectrophotometry (UV–Vis). At a concentration of 1 × 10⁻³M and a T of 303 K, the highest corrosion inhibition efficiency of NDIQ reached 97.4 %. The results gathered through polarization curve analysis (PCA) showed that NDIQ acts as a mixed/type inhibitor. Additionally, the adsorption of molecules onto the C/steel surface was modeled using density functional theory, and molecular dynamics simulations (DFT-MD). Theoretical studies based on quantum chemistry and molecular dynamics simulations confirmed the remarkable adsorption of quinoline-8-ol on the metal sample.

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喹啉-8-醇化合物衍生物在摩尔盐酸环境中抑制c -钢腐蚀能力的理论和实验研究

本文采用电化学、扫描电子显微镜（SEM-EDS）和紫外可见分光光度法（UV-Vis）研究了5-(（2-（4-硝基苯基）-4,5-二苯基- 1h -咪唑-1-基）甲基喹啉-8-醇（NDIQ）作为碳钢（C/钢）在1.0 M盐酸中的缓蚀效果。在浓度为1 × 10−3M、温度为303 K时，NDIQ的缓蚀效率最高，达到97.4%。极化曲线分析（PCA）结果表明，NDIQ为混合型缓蚀剂。此外，利用密度泛函理论和分子动力学模拟（DFT-MD）模拟了分子在C/钢表面的吸附。基于量子化学和分子动力学模拟的理论研究证实了喹啉-8-醇在金属样品上的显著吸附。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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