Interplay of cation and anion redox in Li₄Mn₂O₅ cathode material and prediction of improved Li₄(Mn,M)₂O₅ electrodes for Li-ion batteries.

ABSTRACT: Significant research effort has focused on improving the specific energy of lithium-ion batteries for emerging applications, such as electric vehicles. Recently, a rock salt-type Li₄Mn₂O₅ cathode material with a large discharge capacity (~350 mA·hour g^-1) was discovered. However, a full structural model of Li₄Mn₂O₅ and its corresponding phase transformations, as well as the atomistic origins of the high capacity, warrants further investigation. We use first-principles density functional theory (DFT) calculations to investigate both the disordered rock salt-type Li₄Mn₂O₅ structure and the ordered ground-state structure. The ionic ordering in the ground-state structure is determined

SUBMITTER: Yao Z 

PROVIDER: S-EPMC5959302 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature