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A short perspective of modeling electrode materials in lithium-ion batteries by the ab initio atomistic thermodynamics approach

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Abstract

Atomic-scale insights into the performance of electrode materials in lithium-ion batteries require thermodynamic considerations as first step in order to determine potential surface structures that are relevant for subsequent kinetic studies. Within the last 20 years, research in heterogeneous catalysis as well as in electrocatalysis has been spurred by the ab initio atomistic thermodynamics approach, whose application for electrode materials in lithium-ion batteries is eyed and discussed in this perspective article.

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Funding

The author gratefully acknowledges funding from the Alexander von Humboldt Foundation.

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Authors and Affiliations

  1. Institute of Electrochemistry, Ulm University, Albert-Einstein-Allee 47, 89069, Ulm, Germany

    Kai S. Exner

  2. Physical Chemistry Department, Justus-Liebig-University Giessen, Heinrich-Buff-Ring 17, 35392, Giessen, Germany

    Kai S. Exner

  3. Faculty of Chemistry and Pharmacy, Department of Physical Chemistry, University of Sofia, 1 James Bourchier Avenue, 1164, Sofia, Bulgaria

    Kai S. Exner

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  1. Kai S. Exner
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Correspondence to Kai S. Exner.

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Exner, K.S. A short perspective of modeling electrode materials in lithium-ion batteries by the ab initio atomistic thermodynamics approach. J Solid State Electrochem 22, 3111–3117 (2018). https://doi.org/10.1007/s10008-018-4017-9

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  • DOI: https://doi.org/10.1007/s10008-018-4017-9

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