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 Li1.2Mn0.6Ni0.2O2 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.

NAi/Li Antisite Defects in the Li1.2Ni0.2Mn0.6O2 Li-Rich Layered Oxide: A DFT Study / Tuccillo, Mariarosaria; Costantini, Angelo; Celeste, Arcangelo; García, Ana Belén Muñoz; Pavone, Michele; Paolone, Annalisa; Palumbo, Oriele; Brutti, Sergio. - In: CRYSTALS. - ISSN 2073-4352. - 12:5(2022), p. 723. [10.3390/cryst12050723]

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

Tuccillo, Mariarosaria;Costantini, Angelo;Celeste, Arcangelo;Paolone, Annalisa;Palumbo, Oriele;Brutti, Sergio
2022

Abstract

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 Li1.2Mn0.6Ni0.2O2 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.
2022
lithium-rich layered oxides; Li-ion battery; density functional theory; materials thermodynamics
01 Pubblicazione su rivista::01a Articolo in rivista
NAi/Li Antisite Defects in the Li1.2Ni0.2Mn0.6O2 Li-Rich Layered Oxide: A DFT Study / Tuccillo, Mariarosaria; Costantini, Angelo; Celeste, Arcangelo; García, Ana Belén Muñoz; Pavone, Michele; Paolone, Annalisa; Palumbo, Oriele; Brutti, Sergio. - In: CRYSTALS. - ISSN 2073-4352. - 12:5(2022), p. 723. [10.3390/cryst12050723]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1635447
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