Water and Hydrogen Bond Network

Interface distribution, free water, and diffusion coefficient: how molecular dynamics (MD) explains the dissolution failure of aqueous electrodes in three steps?

In aqueous batteries, Prussian blue and its analogues (PBA/PBAs) are very attractive: open structure, rapid diffusion, and low cost. However, in actual battery applications, many systems exhibit significant capacity degradation within a few dozen cycles. One common reason is the dissolution of transition metals: once metal ions like Mn/Fe begin to enter the electrolyte, the framework gradually becomes hollow/defective, causing a simultaneous drop in capacity and voltage plateau. This 2022 ACS Energy Letters work may not be "new" in itself, but it demonstrates how to use theoretical calculations to break down experimental phenomena into essential microscopic dynamic steps and clearly reveal the mechanism using quantifiable indicators.