First Principles Modelling of Iron Oxide - Water Interfaces

氧化铁-水界面的第一原理建模

• 批准号: 2826800
• 金额: --
• 依托单位: Imperial College London
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2021
• 资助国家: 英国
• 起止时间: 2021 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2826800
• 关键词: First; Principles; Modelling; Iron; Oxide

The corrosion of metallic alloys is ubiquitous and managing the risk and cost of prevention, detection and mitigation is a serious issue in many industries. The electrochemistry of corrosion is well established and in some conditions it is possible to predict average corrosion rate and corrosion product formed. The molecular level details of the processes however remain obscure. The buried liquid-solid interface cannot be probed at the molecular level experimentally. We therefore do not know the transport mechanisms and reaction sites. We also do not know the fundamental reaction and charge transfer steps or their rates. As a result the current postulated reaction mechanisms, that underpin the rational design and choice of inhibition strategies for instance, are not validated beyond the reproduction of quantities like the average corrosion rate.In this project first principles thermodynamics, based on hybrid exchange density functional theory, will be used to determine the phase stability, morphology, surface phases and reaction sites of iron oxide. The adsoption and reaction at these sites or aqueous species will be studied in order to document reaction mechanisms that occur during corrosion.

金属合金的腐蚀是普遍存在的，管理预防、检测和缓解的风险和成本是许多行业中的一个严重问题。腐蚀的电化学已得到很好的建立，在某些条件下，可以预测平均腐蚀速率和形成的腐蚀产物。然而，这些过程的分子水平细节仍然模糊不清。掩埋的液-固界面不能在实验上在分子水平上探测。因此，我们不知道运输机制和反应位点。我们也不知道基本的反应和电荷转移步骤或它们的速率。因此，目前假设的反应机制，支持合理的设计和选择的抑制策略，例如，没有验证超出复制的数量，如平均腐蚀率。在这个项目中，第一性原理热力学，基于混合交换密度泛函理论，将被用来确定相稳定性，形态，表面相和氧化铁的反应位点。将研究这些位点或含水物质的吸附和反应，以记录腐蚀过程中发生的反应机制。