Li-Removal Mechanism and Its Effect on Oxygen Stability Influencing the Electrochemical Performance of Li1.17Ni0.17Mn0.67O2: Experimental and First-Principles Analysis

The high capacity of Li-rich layered cathode materials is always accompanied by the removal of oxygen from the crystal structure. These oxygen vacancies alter the structural stability, which subsequently deteriorates the electrochemical performance. The electronic origin of oxygen stability with partial delithiation has not been extensively studied so far in the presence of multiple d-orbital elements. Current work presents the experimental and density functional theory based study of the Li-rich phase, Li1.17Ni0.17Mn0.67O2. This study reveals the lithium removal mechanism and its influence on the oxygen stability.