Abstract
Here we present results of density functional theory (DFT) study of delithiated structures of layered LiNiO2 (LNO, Li12Ni12O24 model) cathode material and its doped analogue LiNi0.833Co0.083Al0.083O2 (N10C1A1, Li12Ni10CoAlO24 model). The paper is aimed at independent elucidation of doping and dispersion interaction effects on the structural stability of cathode materials studied. For this purpose, the LNO and N10C1A1 configurational spaces consisting of 87 and 4512 crystallographically independent configurations (obtained starting from 2×2×1 supercell of R-3m structure of LNO) are optimized within a number of DFT models. Based on a comparison of the calculated dependencies for the lattice parameters with the results of in situ neutron diffraction experiments, the most pronounced effect of cathode material stabilization is due to the dispersion interaction. In turn, the doping effect is found to affect cathode structure behavior at the latest stages of delithiation only.
Highlights
IntroductionRechargeable Li-ion batteries have become an important component of modern electronic devices (portable electronics, variety of vehicle, medical equipment, etc.)
At present, rechargeable Li-ion batteries have become an important component of modern electronic devices
The obtained configurational spaces were optimized within the density functional theory (DFT) relaxation using the projector-augmented wave method and Perdew-Burke-Ernzerhof (PBE) exchangecorrection functional within the generalized gradient approach (GGA) as implemented in the Vienna Ab Initio Simulation Package (VASP) [15]
Summary
Rechargeable Li-ion batteries have become an important component of modern electronic devices (portable electronics, variety of vehicle, medical equipment, etc.). A number of computer simulation techniques, such as density functional theory (DFT) calculations, are applied for predicting properties of the electrode materials [5]. For the commercial LiNi0.8Co0.15Al0.05O2 (NCA) cathode studies were carried out by means of in situ x-ray [10] and neutron [11, 12] diffraction. The full LiNiO2 (LNO) and NCA configurational spaces were set using topological approach and studied by means of the DFT calculations and machine learning algorithms [13]. In the scope of the current research, the topological approach is applied for sampling of the configurational space of the LiNi0.833Co0.083Al0.083O2 (N10C1A1) cathode. The work is aimed at the computational study of the effect of structural stabilization of the LNO-based cathodes doping and dispersion interactions. The approach is based on the comparison of results of computer modeling and in situ neutron diffraction data [12]
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