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.
