Data-Driven Insight into the Reductive Stability of Ion–Solvent Complexes in Lithium Battery Electrolytes

Lithium (Li) metal batteries (LMBs) are regarded as one of the most promising energy storage systems due to their ultrahigh theoretical energy density. However, the high reactivity of the Li anodes leads to the decomposition of the electrolytes, presenting a huge impediment to the practical application of LMBs. The routine trial-and-error methods are inefficient in designing highly stable solvent molecules for the Li metal anode. Herein, a data-driven approach is proposed to probe the origin of the reductive stability of solvents and accelerate the molecular design for advanced electrolytes. A large database of potential solvent molecules is first constructed using a graph theory-based algorithm and then…

• CA
  China Association for Science and Technology

  Award: 2021QNRC001
• NN
  National Natural Science Foundation of China

  Awards: 21825501, T2322015, 22209093, 22109086, 22209094
• NK
  National Key Research and Development Program of China

  Award: 2021YFB2500300