DMREF: Design of Sodium-Ion Solid Electrolytes through Calculations, Data Mining and Experiments

可充电锂离子电池是当今消费电子产品中主要的储能形式，并且在汽车、电网存储和其他大规模应用中得到越来越多的应用。近年来，人们对锂的潜在储量和成本的担忧，以及新材料发现的令人兴奋的可能性，使人们重新对钠离子电池产生了兴趣，认为它可能是一种更便宜、更丰富的替代品。然而，钠离子技术的商业可行性仍然取决于合适电解质的发现。该奖项旨在支持一项综合材料设计工作，旨在寻找合适的钠离子固体电解质，从而实现更安全、更便宜的储能替代方案。这项研究是一个多学科的努力，结合了量子力学、软件工程、数据挖掘、制造、电化学和材料科学。这项研究还将创建开放的科学软件，以刺激材料创新，扩大代表性不足的群体在研究中的参与，并对工程教育产生积极影响。钠离子可充电电池是一种潜在的更便宜、更丰富的锂离子电池替代品。然而，在钠离子化学在商业上可行之前，电解质开发方面的重大挑战仍然必须克服。这项研究的目的是设计和优化新型钠超离子导体电解质，以实现更便宜、更安全的可充电电池。该研究将开发一个高通量计算框架，以自动计算感兴趣的性质的第一性原理，包括Na+电导率和电化学稳定性，以及处理真正“大”材料数据的数据管理策略。数据挖掘技术将用于阐明结构-化学-性质关系，并识别支持快速Na+传导的结构和化学物质。在此基础上，利用电化学阻抗谱、对分布函数分析等方法对所鉴定的新型钠超离子导体进行合成和表征。最后，由于晶间界面和电极-电解质界面对电解质性能有重要影响，因此将进行模型引导的界面工程工作，以优化最有前途的钠超离子导体候选材料。

Rechargeable lithium-ion batteries are today the dominant form of energy storage in consumer electronics, and are increasingly finding applications in automotive, grid storage and other large-scale applications. In recent years, concerns about the potential abundance and cost of lithium, as well as the exciting possibilities of novel materials discovery, have led to a revival of interest in sodium-ion batteries as a potentially cheaper and more earth-abundant alternative. However, the commercial viability of sodium-ion technology still hinges on the discovery of suitable electrolytes. This Designing Materials to Revolutionize and Engineer our Future (DMREF) award supports an integrated materials design effort aimed at finding suitable sodium-ion solid electrolytes that can enable a safer, cheaper energy storage alternative. This research is a multi-disciplinary effort combining quantum mechanics, software engineering, data mining, manufacturing, electrochemistry, and materials science. The research will also create open scientific software to spur materials innovation, broaden participation of underrepresented groups in research and positively impact engineering education.Sodium-ion rechargeable batteries are a potentially cheaper and more abundant alternative to lithium-ion batteries. However, significant challenges in electrolyte development must still be surmounted before sodium-ion chemistry is commercially viable. This aim of this research is to design and optimize novel sodium superionic conductor electrolytes that can enable cheaper, safer rechargeable batteries. The research will develop a high-throughput computational framework to automate first principles calculations of properties of interest, including Na+ conductivity and electrochemical stability, and a data management strategy to handle truly "big" materials data. Data mining techniques will be used to elucidate structure-chemistry-property relationships and to identify structures and chemistries that support fast Na+ conduction. Novel sodium superionic conductors identified will then be synthesized and characterized using electrochemical impedance spectroscopy, pair distribution function analysis and other methods. Finally, as the intergranular interface and electrode-electrolyte interface can have a significant impact on electrolyte performance, a model-guided interfacial engineering effort will be conducted to optimize the most promising sodium superionic conductor candidates.