Regensburg 2013 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 56: Oxide Surfaces I
O 56.11: Vortrag
Mittwoch, 13. März 2013, 18:30–18:45, H45
DFT calculations of surface properties of Li2FeSiO4 — •Nicolas Hörmann1,2 and Axel Gross1,2 — 1Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, Albert-Einstein-Allee 11, 89069 Ulm — 2Universität Ulm, Institut für Theoretische Chemie, Albert-Einstein-Allee 11, 89069 Ulm
Li2FeSiO4 is a promising new electrode material for Lithium ion batteries, due to the abundance, low cost and safety of the elemental components and the high theoretical energy densities of up to 300 mAh/g [1]. Though rarely studied, surface properties can be decisive for electrode performance in Li ion batteries [2].
Electronic structure calculations based on density functional theory (DFT) have been performed for different surface terminations of Li2FeSiO4 to determine the influence of surface properties on relevant electrode parameters. In particular, surface energies of stable surfaces and thus equilibrium crystallite morphologies are determined for different chemical environments, surface compositions and crystal structures. Furthermore, models are presented that allow the estimation of surface energies from bulk properties prior to time consuming ab-initio calculations. The applicability and range of validity of the models is analysed and discussed.
[1] M. Saiful Islam et al. , J. Mater. Chem., 2011, 21, 9811.
[2] Kyu-Sung Park et al., Chem. Mater., 2012, 24 (16), pp 3212–3218.