化学
轨道能级差
吸附
X射线光电子能谱
塔菲尔方程
化学吸附
分子轨道
朗缪尔吸附模型
硫酸
腐蚀
电化学
无机化学
密度泛函理论
物理化学
分析化学(期刊)
分子
计算化学
化学工程
有机化学
电极
工程类
作者
Ibrahim Y. Yaagoob,Lipiar K. M. O. Goni,Mohammad A. Jafar Mazumder,Chandrabhan Verma,Shaikh A. Ali,Akram Alfantazi
摘要
Abstract In the current study, a tetracationic quaternary ammonium salt (TCQAC) was synthesized and characterized and its ability to suppress corrosion on mild steel (MS) in a 0.5 M H 2 SO 4 solution was examined. Various chemical, electrochemical, and surface characterization techniques were utilized to study the inhibition efficiency of TCQAC. The TCQAC manifests 99.83% efficiency at 20 ppm concentration. Out of all the examined isotherm models, the Langmuir isotherm offered the best fit for the TCQAC adsorption on the MS surface. A very high negative value of Δ G ads (−45.18 kJ mol −1 ) suggests that the adsorption of TCQAC followed the chemisorption mechanism. Electrochemical studies indicate that TCQAC increases the linear and charge transfer resistances (LPR and R ct , respectively). TCQAC slows down the anodic and cathodic Tafel reactions; however, it acts as an anodic‐type inhibitor at 5, 10, and 20 ppm. The appearance of extra Cl and N signals in the energy dispersive x‐ray (EDX) spectrum and an improvement in surface smoothness in the scanning electron microscope (SEM) image of the inhibited sample corroborated the adsorption method of corrosion inhibition. X‐ray photoelectron spectroscopy (XPS) study indicates that TCQAC creates corrosion preventive layers by chemical adsorption. In Frontier molecular orbitals (FMOs), highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were delocalized around the central part that comprises two benzyls, four allyls, and one hydrocarbon ((CH 2 ) 6 ) moieties and two quaternary nitrogen atoms. The outcomes of XPS and density functional theory (DFT) analyses indicate that the chemisorption of TCQAC occurs by dπ–pπ bonding with the surface iron atoms. The π‐electrons of aryl and allyl moieties extensively participate in the bonding.
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