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Detailed atomic/molecular-level/electronic-scale computer modeling and electrochemical explorations of the adsorption and anti-corrosion effectiveness of the green nitrogen-based phytochemicals on the mild steel surface in the saline solution
Journal of Molecular Liquids ( IF 5.3 ) Pub Date : 2020-09-17 , DOI: 10.1016/j.molliq.2020.114312
Sajjad Akbarzadeh , Mohammad Ramezanzadeh , Bahram Ramezanzadeh , Ghasem Bahlakeh

High corrosion protection performance and eco-friendly properties have made the plants' extracts as effective corrosion inhibitors for mild steel in chloride-containing media. The presence of nitrogen-based functionalities in the Papaver somniferum leaves/stem molecules made it a high-efficient corrosion inhibitor in simulated seawater. The adsorption of graphene-like molecules of Papaver sominiferum on the substrate was studied theoretically (by molecular dynamic (MD), Monte Carlo (MC), and density functional theory (DFT)) and experimentally by taking the advantages of Fourier transform infrared spectroscopy (FT-IR), grazing incidence X-ray diffraction (GI-XRD), Raman spectroscopy, ultraviolet-visible (UV–Vis) test, atomic force microscope (AFM), field emission scanning electron microscope (FE-SEM), and contact angle (CA) method. Moreover, the corrosion inhibition degrees and mechanism of the Papaver sominiferum extract (PSE) in different concentrations were examined through the potentiodynamic polarization spectroscopy (PPS) and electrochemical impedance spectroscopy (EIS). EIS outcomes evidenced that by addition of 1600 ppm of PSE to the 3.5% wt. NaCl media, an inhibition efficiency (IE) of 91%, was achieved. In particular, the Nyquist diagram illustrated that the system resistance reached approximately 15 kΩ.cm2 in the case of the PSE1600 sample. The FE-SEM images and Raman spectroscopy results affirmed the steel surface coverage by an inhibitive graphene-like film. Actually, the construction of some complexes such as p-tert-Pentyl-N,N-bis(3-phenylpropyl)aniline, and iron cyanide was reported by GI-XRD analysis. Additionally, the PSE molecules adsorption on the mild steel surface was also proved by the comprehensive theoretical studies.



中文翻译:

详细的原子/分子水平/电子规模计算机建模和电化学探索,用于研究盐溶液中低碳钢表面上基于绿色氮的植物化学物质的吸附和防腐效果

高腐蚀防护性能和环保特性使植物提取物成为含氯介质中低碳钢的有效腐蚀抑制剂。罂粟叶/茎分子中氮基官能团的存在使其成为模拟海水中的高效腐蚀抑制剂。罂粟的类石墨烯分子的吸附从理论上(通过分子动力学(MD),蒙特卡洛(MC)和密度泛函理论(DFT))对基质上的杂质进行了研究,并利用傅里叶变换红外光谱(FT-IR),掠入射X射线进行了实验衍射(GI-XRD),拉曼光谱,紫外可见(UV-Vis)测试,原子力显微镜(AFM),场发射扫描电子显微镜(FE-SEM)和接触角(CA)方法。此外,罂粟的腐蚀抑制程度和机理通过电位动力学极化光谱法(PPS)和电化学阻抗光谱法(EIS)检查了不同浓度的提取物(PSE)。EIS结果表明,通过在3.5%wt。中添加1600 ppm PSE。NaCl介质的抑制效率(IE)为91%。特别地,奈奎斯特图所示,该系统的电阻大约15达到kΩ.cm 2在PSE1600样品的情况下。FE-SEM图像和拉曼光谱结果证实了抑制性石墨烯状薄膜的钢表面覆盖率。实际上,某些配合物的构建,例如对-叔戊基-NN通过GI-XRD分析报告了-双(3-苯基丙基)苯胺和氰化铁。此外,综合理论研究还证明了PSE分子在低碳钢表面上的吸附。

更新日期:2020-09-18
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