Structural study of battery materials using synchrotron, neutron, and muon based techniques

动力系统的电气化和越来越多的电池动力汽车的采用正在导致更清洁的交通，特别是在当地排放方面。越来越多地采用锂离子电池及其相关好处的关键驱动因素之一是更好的电池材料，可以存储更多的能量，可以更快地充电，更耐用。庄信万和哈维尔创新校区正在寻求合作，利用哈维尔世界一流设施的互补技术，提供前所未有的结构理解水平。利用先进的同步加速器、中子和介子技术将应用于锂电池材料中，以解决其化学结构问题，从而了解材料的关键性质和Li迁移率。结果将与电化学性能和耐久性有关，为下一代产品的设计提供信息。文献证据和内部计算化学发现，锂在一系列电池材料中的迁移率可以被反位缺陷或空位增强或阻碍。用介子光谱分析Li的多径迁移率，用中子PDF研究反位的平均分布。EXAFS将获取局部结构数据。来自这些技术的数据将同时进行分析和解释，以提供与关键电池应用指标相关的结构的明确研究。这一结果将有助于验证计算化学结果，并为一小部分材料的化学结构变化提供结论性的知识，这些材料包括在非原位和operando中：-故意掺杂元素以产生反位缺陷或空位，改变Li迁移率和电子导电性-由于电荷循环导致元素迁移和/或气体演化引起的化学变化-体积膨胀/收缩导致纳米结构恶化在骑自行车

The electrification of the powertrain and increasing adoption of battery powered vehicles is leading to cleaner transportation, especially in terms of local emissions. One of the key drivers for increased adoption of Li-ion batteries and their associated benefits is better battery materials, which store more energy, can be charged more quickly, are more durable. Johnson Matthey and the Harwell Innovation campus are looking to collaborate to provide an unprecedented level of structural understanding using complementary techniques available at the Harwell world class facilities. The use of advanced synchrotron, neutron and muon techniques will be applied to lithium battery materials to solve the chemical structure in order to understand key material properties and understand Li mobility. The results will be related to electrochemical performance and durability to inform design of next generation products. Literature evidence and in-house computational chemistry has found that Li mobility in a range of battery materials can be enhanced and also hindered by anti-sites defects or vacancies. The multipath Li mobility will be analysed by muon spectroscopy while the average distribution of anti-sites will be studied by neutron PDF. Local structural data will be obtained by EXAFS. The data from these techniques will be simultaneously analysed and interpreted to provide a definitive study relating structure to key battery application metrics. The outcome will serve to validate computational chemistry results and provide conclusive knowledge on changes in chemical structure in a small set of materials both ex-situ and in operando under the following categories:-intentional doping of elements to create anti-sites defects or vacancies altering Li mobility and electronic conductivity-chemical changes due to charge cycling resulting in elemental migration and/or gas evolution-nanostructural deterioration from volume expansion/contraction upon cycling