Computational Materials Design – Probing Carbon Motifs for Next-generation Batteries
Emilia Olsson a b
a Advanced Research Center for Nanolithography, Science Park, 106, Amsterdam, Netherlands
b Institute of Physics, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands, Netherlands
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
#EMERBAT - Emerging battery technologies
Torremolinos, Spain, 2023 October 16th - 20th
Organizers: Philipp Adelhelm, Maria Crespo and Guiomar Hernández
Invited Speaker, Emilia Olsson, presentation 030
DOI: https://doi.org/10.29363/nanoge.matsus.2023.030
Publication date: 18th July 2023

The need for application specific materials is ever increasing. Materials design plays a pivotal role in this, and the future technologies cannot be realised without efficient materials. The development and optimization of high-performance anode materials for alternative and complementary battery technologies to lithium ion is a crucial challenge for the sustainable energy revolution. 1–3 Atomic scale computational modeling using density functional theory (DFT) allows for efficient and targeted materials design from the nanoscale up, and is increasingly used by the scientific community as an integral part of material development.4–6 Computational modeling does not only provide fundamental insight, but also direct input for experimental synthesis, often where quantities cannot readily be obtained by other means. In this talk, I will give an overview of the work we conducted on carbon materials for sodium and potassium batteries using an intelligent materials design framework combing computational and experimental methods. 7–11 Through DFT simulations, we identified performance limiting and enhancing defect structures, and probed the effect of morphology on battery performance. By simulating the metal ion behaviour at different carbon motifs, the role of the atomic scale structure on the anode performance could be shown.

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