Abstract
Li-rich layered oxides Li1+xM1-xO2 (0<x<0.33), where M=Co, Mn, Ni, have emerged as promising cathode materials, because they can deliver much higher capacities (> 250 mAh/g) than the conventional LiCoO2 cathode. Important issues relate to what is the origin of the electrochemical activity and high capacity? In this work, possible charge compensation mechanisms upon lithium extraction from Li2MnO3 are studied by ab-initio density functional theory calculations: (a) Reversible oxidation of bulk O2- to other anion species such as superoxide or peroxide; (b) Loss of lattice oxygen (oxygen evolution). Both thermodynamic (reaction enthalpies and electrochemical potentials) and kinetic (ion migration) aspects are investigated.
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