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

DMREF：通过计算、数据挖掘和实验设计钠离子固体电解质

• 批准号: 1436976
• 负责人: Shyue Ping Ong
• 金额: $ 132万
• 依托单位: University of California-San Diego
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1436976&HistoricalAwards=false
• 关键词: DMREF; Design; Sodium; Ion; Solid

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.

可充电锂离子电池是当今消费电子产品中的主要储能形式，并在汽车、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，对锂的潜在丰度和成本的担忧，以及新材料发现的令人兴奋的可能性，导致了人们对钠离子电池的兴趣重新燃起，因为它可能是一种更便宜、更丰富的替代选择。然而，钠离子技术的商业可行性仍然取决于合适的电解液的发现。这项旨在革新和设计我们的未来的设计材料奖(DMREF)支持旨在寻找合适的钠离子固体电解质的综合材料设计努力，以实现更安全、更便宜的能量存储替代方案。这项研究是一项结合了量子力学、软件工程、数据挖掘、制造、电化学和材料科学的多学科努力。这项研究还将创建开放的科学软件，以刺激材料创新，扩大代表不足的群体对研究的参与，并积极影响工程教育。钠离子充电电池是锂离子电池潜在的更便宜、更丰富的替代品。然而，在钠离子化学在商业上可行之前，电解液开发中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的钠离子导体电解液，使之能够实现更便宜、更安全的充电电池。这项研究将开发一个高通量计算框架，以自动进行感兴趣的性质的第一性原理计算，包括Na+电导率和电化学稳定性，并开发一种数据管理策略，以处理真正的“大数据”材料。数据挖掘技术将用于阐明结构-化学-性质的关系，并识别支持快速钠离子传导的结构和化学成分。然后将合成新型钠超离子导体，并用电化学阻抗谱、对分布函数分析等方法对其进行表征。最后，由于晶间界面和电极-电解液界面对电解液的性能有重要影响，因此将在模型指导下进行界面工程工作，以优化最有希望的钠上离子导体候选。