Regensburg 2019 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 31: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge IV (joint session O/CPP/DS/TT)
TT 31.7: Vortrag
Dienstag, 2. April 2019, 15:45–16:00, H9
DFT Predicted XAS Spectra for the Solid Electrolyte Interphase — •Angela F. Harper1 and Andrew J. Morris2 — 1Department of Physics, University of Cambridge, JJ Thomson Ave, Cambridge CB3 0HE, UK — 2School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, UK
The future of large-scale energy storage relies heavily on the ability of Li-ion batteries to have high capacity and long-term stability. Si is a widely used high capacity anode for Li-ion batteries which offers around 3000 mAh/g of capacity per charge. However, it is limited by the severe volume expansion upon lithiation [1]. To suppress this expansion and avoid permanent destruction of the solid electrolyte interphase (SEI), artificial coating materials such as alumina are used to limit volume expansion and aid with lithiation. In this work, I will show how density functional theory can be used to understand the structure and morphology of the Si interface with artificial SEI [2,3]. By calculating the XAS spectra of different SEI bulk phases as well as the interface, it is then possible to compare these results to experiment. Future studies will then lithiate these phases to study their electrochemical properties as possible battery anode coatings.
[1] Ogata, K. et al Nat. Comm. 5, 3217 (2014)
[2] Morris, A. et al Comp. Phys. Comm. 185, 5, 1477 (2014)
[3] Nicholls, R. et al J. Phys.: Conf. Ser. 371 012062 (2012)