Enabling breakthrough energy materials with advanced microscopy and modelling

这项研究的目的是通过改善其性能来实现未来的能源材料。这将通过建立一种结合先进显微镜和建模的新方法来实现，以了解原子行为如何控制它们的宏观特性。材料的性质和行为是由原子尺度上发生的事情控制的。理解这种关系可以优化现有材料和设计新材料。然而，很难在原子水平上了解足够的结构和键合（即局部化学）来准确预测材料的性质。电子显微镜的最新进展以及作为本研究一部分的理论发展意味着我们现在可以在这一领域向前迈出一步，并开始解决涉及重要功能材料的问题。了解局部化学与宏观性质的关系是设计和优化能源应用材料的关键部分。本研究的重点是三种有潜力对经济和环境产生巨大影响的能源材料系统。第一个挑战是开发一种新型透明导电氧化物（TCO）。tco用于平板显示器，如智能手机和电视，以及太阳能电池。最常用的TCO含有铟，其供应风险很高，而且制造过程非常耗能。开发一种不含铟且采用低能量方法生产的TCO对各种技术应用的可持续性至关重要。这项工作旨在通过将电学和光学性质与局部化学联系起来来改善一种新的TCO材料的性能。本研究中正在研究的第二种材料是用于燃料电池的催化剂颗粒。燃料电池是制造排放更少温室气体的道路车辆的可行方法。减少交通运输的温室气体排放是英国到2050年减少温室气体排放计划的重要组成部分。这里研究的催化剂是燃料电池的一部分，在燃料电池成为主流能源技术之前，需要对其进行优化。这项工作将研究的最后一个材料系统是含氢金属。在许多工程应用中使用的金属和金属合金部件由于氢脆而遭受毁灭性的破坏。这些包括用于石油管道、核反应堆和将用于制造氢燃料的部件的材料。这究竟是如何发生的尚不清楚，但能够了解氢在材料中的位置不仅是理解机制的关键一步，也是防止它发生的关键一步。

The aim of this research is to enable future energy materials by improving their performance. This will be done by establishing a novel methodology combining advanced microscopy and modelling to understand how the atomistic behaviour controls their macroscopic properties.The properties and behaviour of materials are controlled by what is happening at the atomic scale. Understanding this relationship can lead to the optimisation of existing materials and the design of new ones. However, it can be hard to know enough about the structure and bonding at the atomistic level (i.e. the local chemistry) to accurately predict the properties of a material. Recent advances in electron microscopy combined with theoretical developments carried out as part of this research mean that we can now take a step forward in this field and start solving problems involving important functional materials.Knowing how the local chemistry is related to the macroscopic properties is a crucial part of designing and optimising materials for energy applications. This research focuses on three energy materials systems which have the potential to make an enormous impact on the economy and environment. The first of these involves development of a new transparent conducing oxide (TCO). TCOs are used in flat panel displays, such as smart phones and televisions, and solar cells. The most commonly used TCO contains indium, which has a high supply risk, and the manufacturing process to make it is very energy intensive. Development of a TCO which does not contain indium and is produced by low energy methods is crucial to the sustainability of a variety of technological applications. This work aims to improve the performance of a new TCO material by relating the electrical and optical properties to the local chemistry.The second material being investigated in this research is catalyst particles for use in fuel cells. Fuel cells are a viable way of making road vehicles which emit fewer greenhouse gases. A reduction in the greenhouse gas emissions (GGEs) from transport is an important part of the UK's plan to reduce GGEs by 2050. The catalyst studied here forms part of the fuel cell which needs optimising before fuel cells can become a mainstream energy technology.The last material system that this work will investigate is metals containing hydrogen. Metal and metal alloy components used in many engineering applications suffer from devastating failure as a result of hydrogen embrittlement. These include materials used in oil pipelines, nuclear reactors and the components that would be used to make hydrogen fuel a reality. Exactly how this happens is not known but being able to understand where the hydrogen is in the material is a crucial step towards not only understanding the mechanism but guarding against it.