NAi/Li Antisite Defects in the Li1.2Ni0.2Mn0.6O2 Li-Rich Layered Oxide: A DFT Study

Crystals

Oriele Palumbo¹  Annalisa Paolone¹  Sergio Brutti²  Arcangelo Celeste²  Mariarosaria Tuccillo²  Angelo Costantini²  Ana Belén Muñoz García³  Michele Pavone⁴ 

[1] Consiglio Nazionale delle Ricerche, Istituto dei Sistemi Complessi, Piazzale Aldo Moro 5, 00185 Rome, Italy;Department of Chemistry, University of Rome La Sapienza, Piazzale Aldo Moro 5, 00185 Rome, Italy;Department of Physics, University of Naples Federico II, Via Cintia 21, 80126 Napoli, Italy;GISEL-Centro di Riferimento Nazionale per i Sistemi di Accumulo Elettrochimico di Energia, INSTM via G. Giusti 9, 50121 Firenze, Italy;

关键词: lithium-rich layered oxides;    Li-ion battery;    density functional theory;    materials thermodynamics;   

DOI  :  10.3390/cryst12050723

来源: DOAJ

【 摘 要 】

Li-rich layered oxide (LRLO) materials are promising positive-electrode materials for Li-ion batteries. Antisite defects, especially nickel and lithium ions, occur spontaneously in many LRLOs, but their impact on the functional properties in batteries is controversial. Here, we illustrate the analysis of the formation of Li/Ni antisite defects in the layered lattice of the Co-free LRLO Li_1.2Mn_0.6Ni_0.2O₂ compound through a combination of density functional theory calculations performed on fully disordered supercells and a thermodynamic model. Our goal was to evaluate the concentration of antisite defects in the trigonal lattice as a function of temperature and shed light on the native disorder in LRLO and how synthesis protocols can promote the antisite defect formation.

【 授权许可】

Unknown