TY  - JOUR
AU  - Massaro, Arianna
AU  - Muñoz-García, Ana Belen
AU  - Tuccillo, Mariarosaria
AU  - Pavone, Michele
AU  - Prosini, Pier Paolo
PY  - 2021
DA  - 2021/06/10
TI  - An Ab Initio Study of Li/Ni-doped NaxMeO2 Cathode Material for Na-Ion Batteries
JO  - Journal of Energy and Power Technology
SP  - 022
VL  - 03
IS  - 02
AB  - The current state-of-the-art quantum mechanics methodologies were applied to derive information on the bulk and surface properties of the P2-type layered oxide Na0.85Li0.17Ni0.21Mn0.64O2 (NLNMO), a cathode material. The special quasi-random structure (SQS) approach was employed to identify the arrangement of Li, Ni, and Mn ions in a supercell containing 115 atoms. Both the cell parameters and atomic positions were determined from DFT-PBE+U calculations to highlight specific distortions induced by the dopants (Ni and Li). The analysis of atomic partial charges and atomic magnetic moments revealed that Li has a purely structural role, while Ni and Mn actively participate in both redox processes and electronic conduction. Using a new surface slab model, the interaction between the layered Na0.85Li0.17Ni0.21Mn0.64O2 (001) surface and the Na ions was examined to identify the most favorable adsorption sites and the possible paths for the migration of the Na ions on the electrode surface.
SN  - 2690-1692
UR  - https://doi.org/10.21926/jept.2102022
DO  - 10.21926/jept.2102022
ID  - Massaro2021
ER  -