Regensburg 2025 – scientific programme

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O: Fachverband Oberflächenphysik

O 74: Poster Metal and Semiconductor Substrates: Structure, Epitaxy and Growth

O 74.1: Poster

Wednesday, March 19, 2025, 18:00–20:00, P2

Lithium adsorption on Cu(111) for anodeless lithium ion batteries — •Darius Hübner — Universität Ulm, Institut für theoretische Chemie, Oberberghof 7, 89081 Ulm

Anodeless batteries in which the anode is created upon the first charging are of strong current interest as they avoid processing and cost concerns as well as lead to an increased safety. In order to contribute to the understanding of the the viability of copper charge collectors in anodeless Lithium ion batteries, we studied the deposition of lithium on a Cu(111) substrate using periodic density functional theory calculations.

We find that the lattice mismatch between lithium and copper leads to the formation of a fcc lithium structure with fewer atoms per layer than the copper substrate. Additionally, this lithium structure shows remarkably lower surface diffusion barriers compared to a standard bcc lithium surface. As an enhanced surface mobility is supposed to suppress dendrite growth, this suggests a reduced formation of dendrites in the initial steps of the anode formation.

Keywords: Lithium ion batteries; Density functional theory