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论文类型：期刊论文

发表时间：2015-11-30

发表刊物：RSC ADVANCES

收录刊物：SCIE、EI、Scopus

卷号：5

期号：130

页面范围：107326-107332

ISSN号：2046-2069

摘要：Lithium cobalt oxide is one of the most commonly used cathode materials for Li ion batteries. However, the electrochemical cycling performance is limited by the structural instability of LiCoO2 during the charging/discharging processes. Using density functional theory calculations, we investigate the effects of halogen doping on the structural stability, electronic state, electrode potential, and Li diffusion behavior of LiCoO2 systems. Fluorine, chlorine, and bromine substitutions of oxygen species suppress the lattice changes upon Li deintercalation, enhance the structural stability, electronic conductivity and Li mobility, as well as retain the electrode potential of the undoped system. Thus, halogen doping opens an effective route to improve the structural and electrochemical properties of LiCoO2 cathodes for Li ion batteries with better rate capacities and longer lifetimes.