First Principles Modelling of Iron Oxide - Water Interfaces

金属合金的腐蚀是普遍存在的，管理风险和预防、检测和缓解的成本是许多行业面临的一个严重问题。腐蚀的电化学已经很好地建立起来了，在某些条件下，可以预测平均腐蚀速度和形成的腐蚀产物。然而，这些过程的分子水平细节仍然模糊不清。埋藏的液-固界面不能在分子水平上进行实验探测。因此，我们不知道转运机制和反应部位。我们也不知道基本反应和电荷转移步骤或它们的速率。因此，目前支持合理设计和选择缓蚀策略的假设反应机理，除了平均腐蚀速率等数量的再现之外，并没有得到验证。在这个项目中，基于混合交换密度泛函理论的第一性原理热力学将用于确定氧化铁的相稳定性、形貌、表面相和反应位置。将研究这些部位或含水物种的吸附和反应，以记录腐蚀过程中发生的反应机理。

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.