The Effect of Surface Defects on Chloride-Induced Depassivation of Iron-A Density Functional Theory Study

首页> 外文期刊>Corrosion: The Journal of Science and Engineering >The Effect of Surface Defects on Chloride-Induced Depassivation of Iron-A Density Functional Theory Study

【24h】

The Effect of Surface Defects on Chloride-Induced Depassivation of Iron-A Density Functional Theory Study

机译：The Effect of Surface Defects on Chloride-Induced Depassivation of Iron-A Density Functional Theory Study

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相关主题

摘要

Chloride-induced depassivation is a large contributor to the degradation of metals, but defects are likely to play a key role in that process. Here density functional theory calculations are used to investigate the mechanism of the initial stages of chloride-induced depassivation of iron by studying the CI interactions with stepped α-Fe_2O_3 (0001) surfaces and how that can lead to degradation of the passive oxide film. The low coordinated Fe sites near the step edge and 0 vacancies facilitate high local coverages of adsorbed CI, which enhance surface Fe vacancy formation significantly. The step edge also lowers the CI insertion energy, relative to the flat surface, but insertion by exchange with 0 is still endothermic. This study illustrates the importance of surface defects, step edges, and 0 vacancies in the depassivation mechanism, but the findings generally support the point defect model as a description of the depassivation mechanism.

著录项

来源
《Corrosion: The Journal of Science and Engineering》 |2020年第7期|690-697|共8页
作者

展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种英语
中图分类金属腐蚀与保护、金属表面处理;
关键词
chloride; density functional theory; depassivation; DFT+U; hematite (α-Fe_2O_3); ion exchange model; iron passive film; point defect model; stepped surface;

The Effect of Surface Defects on Chloride-Induced Depassivation of Iron-A Density Functional Theory Study

摘要

著录项

相关主题

期刊订阅