リチウム空気電池における陽極生成物分解過程のシミュレーション

抄録

Lithium air batteries are attracting attention as next generation secondary batteries because powerful secondary batteries are required for an application of electric vehicles. In the lithium air battery, Li₂O₂ is the main discharge product decomposed into Li⁺ and O₂ during charging, whereas electrochemically irreversible Li₂CO₃ and Li₂O are also formed. The reaction phenomenon of decomposition of these products is complex and influences the over potential during charging. The by-products decomposition and surface structure of the electrode also change the over potential. Therefore, decomposition behavior of discharge products on a cathode electrode during charging is fundamental in developing a high performance lithium air battery. In this study, we carried out a first principles molecular dynamics method (FPMD) with different electronic state to analyze the relationship between charging condition and decomposition behavior of discharge products on the carbon surface at the atomic level. In particular, the influence of the surface structure of the electrode on the dynamics of decomposition of Li₂O₂ was studied.