What is the role of anion redox in the electrochemistry of oxysulfide cathode materials?

含氧硫化物材料提供了一条通往地球丰富的覆盖材料的途径，而没有纯氧化物或低容量纯硫化物的相关问题。此外，双阴离子阴极材料比其他理论上的高容量阴极材料具有更高的稳定性和安全性。第一批这样的材料开始出现，虽然它们目前还不能与当前主要材料的性能相匹配，但它们的后代有可能成为电网和汽车电池应用的廉价替代品。该项目将执行高通量计算计算和统计力学建模，以了解基础物理和化学，这是当前一代硫化氧阴极材料合成和操作的基础，以及将定义未来几十年相关发展的更广泛趋势。Saiful Islam是计算材料科学领域的领先专家，他的经验和丰富的知识将有助于与Morgan博士一起指导该项目。Islam教授在将尖端实验和计算材料科学联系起来方面具有很强的专长，预计他将在将本研究结果与英国和世界各地的实验合作者的研究结果结合起来，形成引人注目的叙述方面发挥关键作用，从而大大增加项目的影响。尽管Islam教授和Morgan博士有着良好的合作研究记录，但他们不同的学术背景使我在训练中受益于不同的观点和哲学。摩根博士占70%，伊斯兰教授占30%。该项目与法拉第电池挑战赛及其开发下一代能源储存和运输材料的目标非常一致。反过来，这与EPSRC在发展英国在经济、社会和科学重要前沿物理科学方面的知识和领导地位的核心使命，以及EPSRC在培养具有科学和工业努力相关技能的ecr方面的目标是一致的。

Oxy-sulphide materials provide a route to earth abundant covered materials without the associated problems with pure oxides or the lower capacity pure sulphides. Further to this, bi-anionic cathode materials hold the possibility of higher stability and greater safety than other theoretical high capacity cathode materials. The first such materials are starting to emerge and while they do not at present match the properties of current leading materials their descendants have the potential to be cheap alternatives for both grid and automotive battery applications. This project will perform high throughput computational calculations alongside statistical mechanical modelling to understanding the fundamental physics and chemistry which underlies the synthesis and operation of both the current generation of oxysulfide cathode materials, and the broader trends which will define related developed over the coming decades.Prof. Saiful Islam is leading expert in computational materials science, his experience and wealth of knowledge will assist in steering the project alongside Dr Morgan. Prof. Islam has a strong specialism in linking cutting edge experimental and computational materials science and it is envisaged that he will play a key role in combing the results of this study with those of experimental collaborator in Britain and throughout the world into a compelling narrative, massively increasing the impact of the project. In spite of their strong collaborative research record Prof. Islam and Dr Morgan have different academic backgrounds providing me with the benefit of diverse opinions and philosophies in my training. The split in supervisory contributions will be 70% Dr. Morgan and 30% Prof. Islam.This project aligns well with Faraday Battery Challenge and its aims of developing next generation materials for the storage and transport of energy. In turn this aligns strongly with core mission of EPSRC in developing British knowledge and leadership in economically, societally, and scientifically significant frontiers of the Physical Sciences, as well as EPSRCs aims in training ECRs with skill sets relevant to both scientific and industrial endeavors.