Inducing Favorable Cation Antisite by Doping Halogen in Ni-Rich Layered Cathode with Ultrahigh Stability.

ABSTRACT: The cation antisite is the most recognizable intrinsic defect type in nickel-rich layered and olivine-type cathode materials for lithium-ion batteries, and important for electrochemical/thermal performance. While how to generate the favorable antisite has not been put forward, herein, by combining first-principles calculation with neutron powder diffraction (NPD) study, a defect inducing the favorable antisite mechanism is proposed to improve cathode stability, that is, halogen substitution facilitates the neighboring Li and Ni atoms to exchange their sites, forming a more stable local octahedron of halide (LOSH). According to the mechanism, it is demonstrated by NPD that F-doping not only induces the antisite formation in layered LiNi0.85Co0.075Mn0.075O2 (LNCM), but also increases the ant

SUBMITTER: Li C 

PROVIDER: S-EPMC6382300 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature