Atom level insight into corrosion behavior of modified aluminum in chloride solution: Reactive atomistic simulations vs experiment

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

Corrosion Science Pub Date : 2025-07-03 DOI:10.1016/j.corsci.2025.113157

Arkadiusz Żydek , Marzena Mitoraj-Królikowska , Jakub Marchewka , Arkadiusz Szewczyk , Pavel A. Korzhavyi , Marcela E. Trybula

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引用次数: 0

Abstract

Atomic-level investigations of adsorption behavior of 1H- benzotriazole (BTAH) on Al surface are presented. Combination of reactive molecular dynamics method with experimental measurements is used for describing behavior of BTAH layer on oxide-coated Al surface upon contact with chloride-containing solution at 298 K. A thick BTAH layer formed on Al surface consists of two regions, a pseudo-monolayer at the BTAH/oxide interface and a loosely packed layer with randomly oriented BTAH molecules at the BTAH/aqueous solution interface. Physical adsorption dominates over chemisorption of BTAH to oxide-coated Al surface. Corrosion inhibition by a self-assembled BTAH layer was discovered. A protective action by the self-assembled layer was first detected by EIS data and then supported with analysis of electrochemical parameters by using equivalent electrical circuit (EEC) model to observe a strong capacitive behavior. Dissolution of BTAH layer becomes a critical factor controlling its inhibition action caused by weakening of intermolecular hydrogen bonding between BTAH molecules. Al-Cl bonds formed confirming pitting corrosion occurrence on oxide-coated Al surface. An increase in surface roughness with increasing immersion times was also observed for unmodified Al as well as for BTAH-modified Al surface.

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改性铝在氯溶液中的腐蚀行为：反应原子模拟与实验

介绍了1H-苯并三唑（BTAH）在铝表面吸附行为的原子水平研究。采用反应分子动力学方法和实验测量相结合的方法，描述了在298 K温度下，氧化铝表面的BTAH层与含氯溶液接触时的行为。在Al表面形成的厚BTAH层由两个区域组成，即BTAH/氧化物界面处的伪单层和BTAH/水溶液界面处由随机取向的BTAH分子松散堆积的层。BTAH在氧化铝表面的物理吸附优于化学吸附。发现了自组装BTAH层的缓蚀作用。首先通过EIS数据检测自组装层的保护作用，然后通过等效电路（EEC）模型分析电化学参数，观察到自组装层的强电容行为。由于BTAH分子间氢键的减弱，BTAH层的溶解成为控制其抑制作用的关键因素。铝-氯键的形成证实了氧化铝表面发生了点蚀。对于未改性的Al和btah改性的Al表面，也观察到表面粗糙度随着浸泡时间的增加而增加。

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.