椭圆皂叶提取物在酸性环境中作为碳钢缓蚀剂的实验、统计建模和分子动力学模拟概念

IF 0.8 4区化学 Q4 CHEMISTRY, MULTIDISCIPLINARY

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie Pub Date : 2019-01-01 DOI:10.17159/0379-4350/2019/v72a22

C. S. Okafor, V. Anadebe, O. Onukwuli

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引用次数: 16

摘要

研究了椭圆皂角叶提取物作为绿色缓蚀剂在不同浓度盐酸中对碳钢的缓蚀性能。为了确定吸附强度和抑制现象，采用密度泛函理论对提取物的分子结构进行建模。此外，还采用电化学方法和统计模型对其缓蚀效果进行了评价。电化学研究表明，在LSE浓度为1.5 g、温度为303 K、HCl浓度为1 M的条件下，抑菌率为89%。电化学研究表明，缓蚀现象受混合控制，缓蚀过程符合Langmuir等温线。腐蚀颗粒的傅里叶变换红外光谱(FTIR)和表面检测(SEM)通过吸附萃取物证实了金属表面保护膜的存在。

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Experimental, Statistical Modelling and Molecular Dynamics Simulation Concept of Sapium ellipticum Leaf Extract as Corrosion Inhibitor for Carbon Steel in Acid Environment

The inhibitive performance of Sapium ellipticum leaf extract as green corrosion inhibitor for carbon steel in varying concentrations in hydrochloric acid has been investigated. To determine the adsorption strength and phenomenon of inhibition, density functional theory was adopted to model the molecular structure of the extract. Also to evaluate the inhibition efficiency weight loss, electrochemical method and statistical modelling was employed. Optimum inhibition efficiency of 89 % was achieved from electrochemical study at conditions of 1.5 g LSE concentration, temperature of 303 K and 1 M HCl, respectively. The electrochemical study signifies that the phenomenon of inhibition is under mixed control and the inhibition process is in accordance with Langmuir isotherm. Fourier transform infrared spectroscopy (FTIR) of the corrosion particles and surface examination (SEM) confirms the existence of the protective film on the metal surface through the adsorption of extract species.

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来源期刊

South African Journal of Chemistry-Suid-Afrikaanse Tydskrif Vir Chemie 化学-化学综合

CiteScore

3.10

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Original work in all branches of chemistry is published in the South African Journal of Chemistry. Contributions in English may take the form of papers, short communications, or critical reviews.