Enabling breakthrough energy materials with advanced microscopy and modelling

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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.