Potential role of a novel green eco-friendly inhibitor in corrosion inhibition of mild steel in HCl solution: Detailed macro/micro-scale experimental and computational explorations
Potential role of a novel green eco-friendly inhibitor in corrosion inhibition of mild steel in HCl solution: Detailed macro/micro-scale experimental and computational explorations
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DOI：
10.1016/j.conbuildmat.2020.118464
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发表时间：
2020-06-10
影响因子：
7.4
通讯作者：
Ramezanzadeh, Mohammad
中科院分区：
文献类型：
--
作者：
Dehghani, Ali;Bahlakeh, Ghasem;Ramezanzadeh, Mohammad
采用紫茎叶提取物作为新型环保型绿色缓蚀剂，对低碳钢进行了酸蚀处理。用电化学方法测定了紫茎叶水提物对紫荆苷、金菊素和胸腺苷的抑制活性。通过多次表面实验考察了紫菜叶提取物对降低HCl侵蚀性的影响。利用傅里叶变换红外光谱（FT-IR）和紫外可见光谱（UV-Vis）对提取物的结构进行了表征。电化学阻抗谱（EIS）分析表明，提高紫杉叶提取物的浓度（800ppm）， 2.5 h后，紫杉叶提取物的抑制率可达93%。极化曲线表明，紫枣叶提取物通过混合缓蚀作用抑制了钢的腐蚀。表面研究确保了紫杉叶提取物在MS表面损伤/粗糙度降低方面的有效性。同时，根据Langmuir等温线模型，紫枣叶提取物分子在钢表面发生吸附。除了实验探索外，还选择了包括经典模拟（分子动力学，MD与蒙特卡罗连接，MC）和量子化学计算（密度泛函理论，DFT）在内的理论工具来获得萃取物在目标金属上吸附及其活性位点的基本电子/原子尺度细节。分子模拟了绿色萃取物分子在钢上的吸附趋势，支持了实验结果。(C) 2020 Elsevier Ltd.版权所有。
Ziziphora leaves extract was utilized as a new eco-friendly green inhibitor for acidic-induced corrosion of mild steel (MS). The inhibition activity of various phytochemicals present in the Ziziphora leaves aqueous extract, e.g., acacetin, chrysin, and thymonin were probed by electrochemical examinations. The influence of Ziziphora leaves extract on HCl aggressiveness reduction was inspected via several surface experiments. Moreover, the structure of extract phytochemicals was characterized by Fourier transform infrared spectroscopy (FT-IR) spectroscopy and ultraviolet-visible (UV-Vis) spectroscopy. The electrochemical impedance spectroscopy (EIS) analysis evidences that by increasing the concentration of Ziziphora leaves extract (up to 800 ppm) the inhibition performance raises to 93% (after 2.5 h). The polarization curves reveals that through mixed inhibition control the corrosion of steel was retarded by Ziziphora leaves extract. The surface studies ensure the Ziziphora leaves extract effectiveness in MS surface damage/roughness reduction. Also, the Ziziphora leaves extract molecules adsorption on the steel surface occurs according to the Langmuir isotherm model. Alongside experimental explorations, theoretical tools including classical simulations (molecular dynamics, MD connected with Mote Carlo, MC) and quantum chemical computations (density functional theory, DFT) were chosen for obtaining basic electronic/atomic-scale details about the extract compounds adsorption on target metal and their active sites. The results of molecular simulations the adsorption tendency of green extract molecules on the steel, which supports the experimental outcomes. (C) 2020 Elsevier Ltd. All rights reserved.