Decoding the corrosion inhibition mechanism of a new cinnamaldehyde derivative for mild steel in HCl medium by ToF-SIMS and AIMD

IF 7.4 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Corrosion Science Pub Date : 2025-09-03 DOI:10.1016/j.corsci.2025.113289

Z.N. Jiang , J.M. Duan , S.Y. Tian , R.Y. Xue , C.F. Dong , G.A. Zhang

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Abstract

A green corrosion inhibitor, (2E, 4E)-2-cyano-5-phenyl-2,4-pentadienoic acid (CPPA), was synthesized via one-step modification of cinnamaldehyde. CPPA exhibits outstanding inhibition effect for mild steel (MS) in HCl medium with an inhibition efficiency of 98.83 % at a concentration of 0.6 mM with good inhibition stability. The inhibition mechanism of CPPA was elucidated by combining surface characterization techniques with ab initio molecular dynamics (AIMD) simulations. XPS and ToF-SIMS analyses indicate that CPPA molecules could adsorb on MS surface by covalent bonding through N, C, and O atoms. AIMD simulations reveal that CPPA approaches to steel surface motivated by van der Waals force, i.e., physisorption occurs. Subsequently, the physisorption of CPPA is transformed into a strong and stable chemisorption, which was demonstrated by IGMH, CPPA-Fe bond length, electron density difference and PDOS characteristics. The adsorbed CPPA film significantly improves the hydrophobicity of MS surface, and acts as a shield to effectively hinder the diffusion and access of corrosive particles to steel surface, thus exhibiting outstanding and stable corrosion inhibition performance.

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用ToF-SIMS和AIMD分析肉桂醛衍生物对低碳钢在HCl介质中的缓蚀机理

以肉桂醛为原料，一步法合成了绿色缓蚀剂(2E, 4E)-2-氰基-5-苯基-2,4-五二烯酸（CPPA）。在盐酸介质中，CPPA对低碳钢（MS）的缓蚀效果显著，在浓度为0.6 mM时，缓蚀效率为98.83 %，缓蚀稳定性好。结合表面表征技术和从头算分子动力学（AIMD）模拟，阐明了CPPA的抑制机制。XPS和ToF-SIMS分析表明，CPPA分子可以通过N、C、O原子共价键吸附在质谱表面。仿真结果表明，CPPA在范德华力的驱动下接近钢表面，即发生物理吸附。随后，通过IGMH、CPPA- fe键长、电子密度差和PDOS特性证明了CPPA的物理吸附转变为强而稳定的化学吸附。吸附后的CPPA膜显著提高了MS表面的疏水性，并起到屏蔽作用，有效阻止腐蚀性颗粒向钢表面扩散和接近，表现出优异而稳定的缓蚀性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Corrosion Science 工程技术-材料科学：综合

CiteScore

13.60

自引率

18.10%

发文量

763

审稿时长

46 days

期刊介绍： Corrosion occurrence and its practical control encompass a vast array of scientific knowledge. Corrosion Science endeavors to serve as the conduit for the exchange of ideas, developments, and research across all facets of this field, encompassing both metallic and non-metallic corrosion. The scope of this international journal is broad and inclusive. Published papers span from highly theoretical inquiries to essentially practical applications, covering diverse areas such as high-temperature oxidation, passivity, anodic oxidation, biochemical corrosion, stress corrosion cracking, and corrosion control mechanisms and methodologies. This journal publishes original papers and critical reviews across the spectrum of pure and applied corrosion, material degradation, and surface science and engineering. It serves as a crucial link connecting metallurgists, materials scientists, and researchers investigating corrosion and degradation phenomena. Join us in advancing knowledge and understanding in the vital field of corrosion science.