Universal Neural Network Potential-Driven Molecular Dynamics Study of CO/O Evolution at the Ethylene Carbonate/Charged-Electrode Interface.

Long-term durability and safety are required to develop Li-ion batteries that can operate at high voltages. However, side reactions, including the release of O from the electrode and CO from the organic electrolyte, occur at the positive-electrode/electrolyte interface during charging at high voltages. In this study, universal neural network potential (UNNP)-driven molecular dynamics (MD) calculations are used to investigate the mechanism of the reaction between LiCoO (0 ≤ ≤ 1) or LiNiO (0 ≤ ≤ 1), as the positive-electrode material, and an ethylene-carbonate-based electrolyte, with a solid-liquid interface composed of ∼1700 atoms.