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A new model on cation distribution in cation-disordered Li1+xTM1-xO2 cathodes
Huang, Yang1,2; Liu, Long3; Zhu, Yuanyuan1; Gao, Min1; Zhang, Junrong1
2020-08-01
摘要The search for new materials that could improve the energy density of Li-ion batteries (LIB) is one of today's most challenging issues. Recently, cation-disordered lithium-excess metal oxides have emerged as a promising new class of cathode materials for LIB, due to their high reversible capacities and nice structural stability. However, a full structural model of the Li-transition metal (TM) sharing sublattice and the origin of short range ordering (SRO) of cations requires further investigation. In this work, we put forward a Monte Carlo strategy of building cation-disordered rocksalt material supercell models. The cations of Li1.0Ti0.5Ni0.5O2 (LTNO) are placed at the FCC sublattice sites with the constraint of Pauling's electroneutrality rule, instead of a random way. This constraint causes the Li-Ti and Ni-Ni clustering. Based on this model, we discussed the relationship between the SRO, the local distorting, the theoretical capacity and the order-disorder strengths. A unified understanding of these factors in cation-disordered materials may enable a better design of disordered-electrode materials with high capacity and high energy density.
DOI10.1016/j.ssi.2020.115341
发表期刊SOLID STATE IONICS
ISSN0167-2738
卷号351页码:9
通讯作者Gao, Min(gao.l.min@gmail.com) ; Zhang, Junrong(jrzhang@ihep.ac.cn)
收录类别SCI
WOS记录号WOS:000540664100002
语种英语