First-principles analysis of effects of cerium doping on electrochemical corrosion behaviors of steel

IF 7.2 1区化学 Q1 CHEMISTRY, APPLIED

Journal of Rare Earths Pub Date : 2025-05-01 DOI:10.1016/j.jre.2025.04.027

Xiangjun Liu , Zhongqiao Ma , Changqiao Yang , Xiang Li , Jichun Yang , Huiping Ren , Hui Ma

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Abstract

Based on first-principles calculation framework, the surface model, anodic dissolution, cathodic oxygen absorption reaction, and other related electrochemical corrosion models of Fe-Ce system were constructed, and the influencing mechanism Ce doping on the corrosion resistance of Fe-Ce system in the Cl medium environment was analyzed. The results show that Ce doping on the first surface and subsurface inhibits the ionization of Fe atoms and greatly promotes the repassivation process of Fe matrix. Ce doping on the first layer is conducive to preventing the detachment of surface Fe atoms from Fe matrix and delaying the occurrence of corrosion. Ce atoms in the subsurface effectively increase the difficulty of Fe atoms detaching from the matrix at high Cl concentrations. When O diffusion is the controlling link of oxygen absorption reaction, Ce doping has no effects on the reaction rate of cathodic oxygen absorption. Ce doping enhances the electrochemical stability of Fe(100)₁ and reduces the anodic dissolution rate of Fe matrix, thereby improving its corrosion resistance.

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铈掺杂对钢电化学腐蚀行为影响的第一性原理分析

基于第一性原理计算框架，构建了Fe-Ce体系的表面模型、阳极溶解反应、阴极吸氧反应等相关电化学腐蚀模型，分析了Ce掺杂对Fe-Ce体系在Cl介质环境下耐蚀性的影响机理。结果表明，Ce在第一表面和亚表面的掺杂抑制了Fe原子的电离，极大地促进了Fe基体的再钝化过程。在第一层掺杂Ce有利于防止表面铁原子脱离铁基体，延缓腐蚀的发生。在高Cl浓度下，亚表面的Ce原子有效地增加了Fe原子与基体分离的难度。当O扩散为吸氧反应的控制环节时，Ce掺杂对阴极吸氧反应速率没有影响。Ce掺杂增强了Fe(100)1的电化学稳定性，降低了Fe基体的阳极溶解速率，从而提高了其耐蚀性。

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来源期刊

Journal of Rare Earths 化学-应用化学

CiteScore

8.70

自引率

14.30%

发文量

374

审稿时长

1.7 months

期刊介绍： The Journal of Rare Earths reports studies on the 17 rare earth elements. It is a unique English-language learned journal that publishes works on various aspects of basic theory and applied science in the field of rare earths (RE). The journal accepts original high-quality original research papers and review articles with inventive content, and complete experimental data. It represents high academic standards and new progress in the RE field. Due to the advantage of abundant RE resources of China, the research on RE develops very actively, and papers on the latest progress in this field emerge every year. It is not only an important resource in which technicians publish and obtain their latest research results on RE, but also an important way of reflecting the updated progress in RE research field. The Journal of Rare Earths covers all research and application of RE rare earths including spectroscopy, luminescence and phosphors, rare earth catalysis, magnetism and magnetic materials, advanced rare earth materials, RE chemistry & hydrometallurgy, RE metallography & pyrometallurgy, RE new materials, RE solid state physics & solid state chemistry, rare earth applications, RE analysis & test, RE geology & ore dressing, etc.