Dresden 2017 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

O: Fachverband Oberflächenphysik

O 67: SYLI: Symposium Interfacial Challenges in Solid-State Li Ion Batteries - defects, structure and thermodynamics

O 67.5: Vortrag

Mittwoch, 22. März 2017, 11:15–11:30, IFW A

Ab initio modeling of Li-rich transition metal oxyfluorides — •Holger Euchner1 and Axel Groß1,21Helmholtz Institute for Electrochemical Energy Storage, Helmholtzstraße 11, 89081 Ulm — 2Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069 Ulm

Recently, Li-rich transition metal (TM) oxyfluorides, were identified as promising electrode materials in Li-ion batteries [1,2]. Due to the evidenced robustness of the underlying framework – a disordered rock salt structure (DRS), consisting of two disordered fcc sublattices, exhibiting TM/Li and O/F disorder, respectively – this class of materials is a potential candidate for future application in Li-ion technology.

To provide insight into underlying mechanisms and potential for improvement, we have conducted a computational study of a number of LixTM1−xOyF1−y compounds. Using periodic density functional theory calculations, the impact of different TMs as well as different O/F concentrations on structural stability, (de-)lithiation behavior and Li diffusion is investigated. Apart from predicting open circuit voltage and energy density, we present an analysis of Li-diffusion pathways and corresponding barriers, which we relate to local environment and bonding characteristics of Li atoms.

[1] R. Chen et al., Adv. Energy Mater. 5, 9 (2015).
[2] S. Ren et al., Adv. Sci. 2, 10 (2015).

100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2017 > Dresden