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基于甲脒的二硫化秋兰姆作为低碳钢酸腐蚀的高效抑制剂：电化学、表面及密度泛函理论/蒙特卡罗模拟研究

Formamidine-Based Thiuram Disulfides as Efficient Inhibitors of Acid Corrosion of Mild Steel: Electrochemical, Surface, and Density Functional Theory/Monte Carlo Simulation Studies.

作者信息

Akpan Ekemini D, Oladipo Segun D, Quadri Taiwo W, Olasunkanmi Lukman O, Nwanna Esther E, Omondi Bernard, Ebenso Eno E

机构信息

College of Science, Engineering and Technology University of South Africa, Johannesburg 1710, South Africa.

School of Chemistry and Physics, University of Kwazulu-Natal, Westville Campus, Private Bag X54001, Durban 4000, South Africa.

出版信息

ACS Omega. 2022 Jul 20;7(30):26076-26091. doi: 10.1021/acsomega.2c00985. eCollection 2022 Aug 2.

DOI:10.1021/acsomega.2c00985
PMID:35936469
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9352172/
Abstract

Electrochemical, surface, and density functional theory (DFT)/Monte Carlo (MC) simulation studies were used in investigating the characteristics of ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-bis(2,6-dimethylphenyl)formimidamide) (), ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-bis(2,6-diisopropylphenyl)formimidamide) (), ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-dimesitylformimidamide) (), and ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-bis(2,6-dichlorophenyl)formimidamide) () as inhibitors of acid corrosion of mild steel. The inhibitors were found to effectively reduce the rates of steel dissolution at the anode as well as cathodic hydrogen evolution. The order of inhibition efficiencies of studied compounds is (PDP/LPR/EIS: 98.60/97.98/96.94%) > (PDP/LPR/EIS: 98.36/96.86/96.90%) > (PDP/LPR/EIS: 94.66/87.44/94.30%) > (PDP/LPR/EIS: 83.57/77.02/75.17%) at 1.00 mM, and the overall efficiencies appeared to depend on the molecular and electronic structures of the compounds. The compounds offered high resistance to charge transfer across the electrode/electrolyte system by forming adsorbed film whose resistance increased with an increase in concentration. Findings suggested that the adsorption process involved combined chemisorption and physisorption. DFT calculations and MC simulations provided theoretical justifications for the experimental results.

摘要

采用电化学、表面和密度泛函理论（DFT）/蒙特卡罗（MC）模拟研究，来考察,'-(二硫烷-1,2-二羰基硫代)双(,'-双(2,6-二甲基苯基)甲脒)（）、,'-(二硫烷-1,2-二羰基硫代)双(,'-双(2,6-二异丙基苯基)甲脒)（）、,'-(二硫烷-1,2-二羰基硫代)双(,'-二均三甲苯基甲脒)（）和,'-(二硫烷-1,2-二羰基硫代)双(,'-双(2,6-二氯苯基)甲脒)（）作为低碳钢酸腐蚀抑制剂的特性。发现这些抑制剂能有效降低阳极处钢的溶解速率以及阴极析氢速率。在1.00 mM时，所研究化合物的缓蚀效率顺序为（动电位极化/线性极化电阻/电化学阻抗谱：98.60/97.98/96.94%）>（动电位极化/线性极化电阻/电化学阻抗谱：98.36/96.86/96.90%）>（动电位极化/线性极化电阻/电化学阻抗谱：94.66/87.44/94.30%）>（动电位极化/线性极化电阻/电化学阻抗谱：83.57/77.02/75.17%），总体效率似乎取决于化合物的分子结构和电子结构。这些化合物通过形成吸附膜，对电极/电解质系统中的电荷转移提供了高电阻，且该电阻随浓度增加而增大。研究结果表明，吸附过程涉及化学吸附和物理吸附的结合。DFT计算和MC模拟为实验结果提供了理论依据。

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