First Principles Modelling of Iron Oxide - Water Interfaces

金属合金的腐蚀无处不在，管理预防、检测和减轻腐蚀的风险和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，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不清楚。埋地液固界面无法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，当前假设的反应机制，例如支撑合理设计和选择抑制策略的机制，在平均腐蚀速率等数量的再现之外没有得到验证。在本项目中，基于杂化交换密度泛函理论的热力学第一性原理将用于确定氧化铁的相稳定性、形态、表面相和反应位点。为了记录腐蚀过程中发生的反应机制，我们将研究在这些位置或含水物质上的吸附和反应。

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.