Abstract Scope |
Electrochemical stability is a critical property of the materials we must develop in order to advance technologies that can help mitigate climate change, but deriving actionable insights from either machine learning or atomistic simulation can be challenging. In this talk, I will discuss recent progress in Toyota Research Institute’s (TRI) efforts to predict electrochemical stability and to identify causes of electrochemical instability. I will survey topics ranging theory to practice, including (1) DFT-derived Pourbaix diagrams, how they’ve been made more efficient and more accurate, and can be extended to include effects of concentration and structure (2) design of catalysis experiments for variable electrolyte identities and concentrations and (3) modes of evaluating electrochemical performance stability from battery cycling data. |