Autonomous Discovery of Battery Electrolytes with Robotic Experimentation and Machine Learning

摘要

Innovations in batteries can require years of experimentation for design and optimization. We report an autonomous approach to the optimization of a battery electrolyte that uses machine learning coupled to a robotic test-stand to perform hundreds of sequential experiments. We search for mixtures of salts in aqueous electrolytes with high electrochemical stability using Bayesian optimization. In 40 hours of experimentation testing for 140 electrolyte formulas, we converge on a non-intuitive optimal electrolyte. The optimum is a mixed-anion sodium electrolyte that is more stable than a benchmark electrolyte, despite lower salt content, contrary to the known design principle. The precision and repeatability of the robotic test-stand distinguishes formulations that human-guided design may have missed. Our result demonstrates the possibility of integrating robotics with machine learning to discover novel battery materials. We provide a dataset characterizing 251 aqueous electrolytes containing LiNO3, LiClO4, Li2SO4, NaNO3, NaClO4, and Na2SO4 that includes conductivities, pHs, and electrochemical responses on platinum.