Regensburg 2025 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 12: Holistic Structural and Safety Assessment of Lithium-ion and Post-Lithium Cells and their Materials (Modelling of Battery Materials and Degradation)
KFM 12.2: Vortrag
Mittwoch, 19. März 2025, 11:30–11:45, H9
computational investigation of lignin based anode ma- terials for Li- and post-Li ion batteries* — •jafar azizi1, Holger Euchner2, and Axel Gross1 — 1Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany — 22 Institute of Physical and Theoretical Chemistry, Tübingen University, 72076 Tübingen, Ger- many
Post-lithium ion batteries have gained a lot of attention as a promising energy storage technology for large-scale grid applications due to their high energy density and low cost. Hard Carbon is one of the most promising anode materials, but is still associated with some performance problems. It is anticipated that improved hard carbon-based cells with a higher energy density and better electrochemical performance will be highly interesting in electrochemical energy storage. Hence, in this work, we propose a novel anode material based on the structure of lignin, one of the most prevalent biomass materials. Based on ab initio molecular dynamic (AIMD) simulations and density functional theory (DFT) calculations we study the formation of lignin-based hard carbon at different temperatures which results show a promising new amorphous structure. We find a noticeable structure stability, and higher energy capacity (AMCn, n<6) compared to the usual graphite system.
Keywords: post- Li ion batteries; anodes; Lignin; Alkali metal