Eunjeong Yang

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It is well known that many layered transition metal oxides can transform into a spinel structure upon repeated battery cycling, but a phase transition in the opposite direction is rare. Recently, the transformation from spinel Mn O to layered MnO was observed during the operation of a Mg battery in aqueous conditions, resulting in high performance Mg batteries. We hereby use ab initio calculations to unveil the mechanism by which crystal water plays a critical role in this unique transformation.

It is well known that many layered transition metal oxides can transform into spinel structure upon repeated battery cycling, but the phase transition of the opposite direction is rare. Recently, the transformation from spinel Mn3O4 to layered MnO2 was observed during the Mg battery operation in aqueous condition, resulting in high performance Mg batteries. We hereby use ab initio calculations to unveil the mechanism by which crystal water plays a critical role for this unique transformation.