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.
An Ab Initio Study of Li/Ni-doped {NaxMeO}2 Cathode Material for Na-Ion Batteries / Massaro, Arianna; Mu(~(n))oz-Garc('(i))a, Ana B.; Tuccillo, Mariarosaria; Pavone, Michele; Paolo Prosini, Pier; And,. - In: JOURNAL OF ENERGY AND POWER TECHNOLOGY. - ISSN 2690-1692. - 03:02(2020), pp. 1-1. [10.21926/jept.2102022]
An Ab Initio Study of Li/Ni-doped {NaxMeO}2 Cathode Material for Na-Ion Batteries
Arianna Massaro;Michele Pavone;
2020
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
