How does the Li-distribution in the 16d sites determine the stability of A₃(Li,Ti₅)O₁₂ (A = Li and Na)?

ABSTRACT: Li₃(Li,Ti₅)O₁₂ (LTO) is a stable and safe negative electrode material for Li-ion batteries, and its Na substitute Na₃(Li,Ti₅)O₁₂ (NTO) is a counterpart for the Na-ion battery. In LTO and NTO, a sixth of the Ti-sites (16d) in the spinel framework are replaced by Li: Li mixing in the 16d sites. For conducting theoretical studies on these materials, e.g., density functional theory (DFT) calculations, one has to confront the astronomical number of combinations of Li distribution in 16d sites to construct model structures, of which the size is sufficiently large to represent the bulk material properties. Only a limited number of models, whose structures are a priori specified by "researcher intuition," have been exa

SUBMITTER: Tada K 

PROVIDER: S-EPMC9056721 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature