Berlin 2024 – scientific programme

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O: Fachverband Oberflächenphysik

O 53: 2D Materials IV: Graphene (joint session O/TT)

O 53.8: Talk

Wednesday, March 20, 2024, 17:00–17:15, MA 005

Alkali metal (AM) adsorption on pristine and defective graphite surfaces — •Jafar Azizi, Holger Euchner, and Axel Gross — Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany

While carbon derivatives are still the anodes of choice for Li- and post-Li ion batteries, the quest for improving their properties is ongoing. In particular, when considering soft and hard carbon materials the impact of heteroatoms on Alkali metal adsorption and storage is hardly investigated on the atomistic scale. To gain more insight into the underlying mechanisms, a density functional theory-based study of Li, Na, and K adsorption on pristine and defective graphite surfaces, considering different heteroatom impurities (such as N, S, Si, and O), has been performed. Our results show that on the surface of pure graphite,the adsorption of Li and K ions is energetically more favorable as compared to Na ions. However, in the presence of defects and impurities, Na adsorption also becomes feasible. In general, AM adsorption in the vicinity of defects and impurities is largely favored, putting constrain on the number of AM atoms that participate in charge/discharge processes.

Keywords: post- Li ion batteries; anodes; surface; Alkali metal; impurity