对含有和离子的电解质中的稳定性的分子见解
Xian-Ze Meng1, Xin-Ran Li1, Fei Li2,3
1School of Materials, Sun Yat-sen University, Shenzhen 518107, China.
Langmuir : the ACS journal of surfaces and colloids
|November 30, 2023
概括
离子 (F-) 通过形成更强的键和与键相互作用,比离子 (Cl-) 更多地降解的被动薄膜. 这项研究揭示了接口键在腐蚀机制中的关键作用.
科学领域:
- 材料科学 材料科学 材料科学
- 电化学 电化学 电化学
- 表面化学 表面化学
背景情况:
- 合金具有被动薄膜,提供耐腐蚀性,主要针对化物 (Cl-) 离子.
- 众所周知,化物 (F-) 离子对的被动层更具攻击性,但机制尚不清楚.
研究的目的:
- 研究Cl-和F-与被动薄膜的结合机制.
- 阐明介面键在化物诱导的腐蚀中的作用.
- 建立键转化和被动薄膜降解之间的结构-活性关系.
主要方法:
- 第一个原则的计算,以建模素-相互作用.
- 拉曼光谱分析接口结构.
- 在中性和酸性 (pH2.3) 条件下的腐蚀研究.
主要成果:
- 化物 (F-) 与形成比化物 (Cl-) 更稳定的键,导致降解.
- 质子和F-之间的协同效应加速了被动膜腐蚀.
- 与Cl-或中性F-溶液相比,酸性F-溶液中的水键转化指数 (HBTI) (1.88) 显著更高.
结论:
- 接口键的微观结构是被动薄膜腐蚀的关键因素.
- 了解HBTI为管理化物降解的结构-活性关系提供了见解.
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