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Published on: November 11, 2013
The Ni/Li disordering evolution mechanisms in Ni-based layered cathode materials: insights from first-principles
Fanghua Ning1, Huiying Zhang1, Jingwen Dai1
1Institute for Sustainable Energy/College of Sciences, Shanghai University, Shanghai 200444, China. jin.yi@shu.edu.cn.
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The origin of Ni/Li disordering in Ni-based layered cathode materials is investigated using first-principles calculations. The correlation between interlayer distance, Li vacancies, valence state, ionic radius, coordination polyhedron size, and Ni/Li disordering is determined. Existing Ni/Li disordering accelerates further degradation of such disordering. The synergistic migration of Li and Ni significantly reduces migration energy, which is proposed as the key evolution mechanism driving Ni/Li disordering during synthesis and charge-discharge cycles.
