Regensburg 2019 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 56: Focus: Computational Methods for the Energy Transition: Paving the Road to Future Materials and Storage Systems - organized by Stephan Kramer and Jochen Zausch

CPP 56.8: Talk

Thursday, April 4, 2019, 17:45–18:00, H14

The origin of unstable sodium graphite intercalation compounds — Olena Lenchuk and •Doreen Mollenhauer — Institute of Physical Chemistry, Justus-Liebig University Giessen, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany

First principles investigations can contribute to the understanding of intercalation mechanisms and compounds chemistry important for supporting the development of battery materials such as sodium-ion batteries (SIBs).[1] The commonly used negative electrode graphite for lithium-ion batteries does not intercalate sodium ions in high concentrations [2,3] whereas intercalation of potassium is possible. In order to understand the origin of Na-GICs (binary graphite intercalation compounds) instability compared to stable Li- and K-GIC we performed dispersion corrected density-functional theory (DFT) calculations. We analyzed and compared in detail the interplay between the structural deformation and binding contributions of the different alkali metal-GIC. This allows us to identify main factors for the instability of Na-GICs [4].

[1] M. Goktas, C. Bolli, E. J. Berg, P. Novak, K. Pollok, F. Langenhorst, M. v. Roeder, O. Lenchuk, D. Mollenhauer, P. Adelhelm, Adv. Energy Mater. 2018, 1702724. [2] K. Nobuhara, H. Nakayama, M. Nose, Sh. Nakanishi and H. Iba, J. Power Sources 243 (2013) 585-587. [3] Zh. Wang, S.M. Selbach and T. Grande, RSC Adv. 4 (2014) 4069-4079. [4] O. Lenchuk, P. Adelhelm, D. Mollenhauer, Manuscript to be submitted.