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Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale

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Abstract

There is a strong need to improve the efficiency of electrochemical energy storage, but progress is hampered by significant technological and scientific challenges. This review describes the potential contribution of atomic-scale modeling to the development of more efficient batteries, with a particular focus on first-principles electronic structure calculations. Numerical and theoretical obstacles are discussed, along with ways to overcome them, and some recent examples are presented illustrating the insights into electrochemical energy storage that can be gained from quantum chemical studies.

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Fig. 1
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derived from Ref. [48] (courtesy of Markus Jäckle)

Fig. 4
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Reprinted from Ref. [60], with permission from Elsevier

Fig. 6

Reprinted with permission from Ref. [67], Copyright 2017 American Chemical Society

Fig. 7
Fig. 8

Reprinted with permission from Ref. [75], Copyright 2013 American Chemical Society

Fig. 9

Reprinted with permission from Ref. [86], Copyright 2016 American Chemical Society

Fig. 10

(courtesy of Nicolas Hörmann)

Fig. 11

(courtesy of Holger Euchner)

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Acknowledgements

This review is based on the insights gained by working together with my excellent collaborators, among them Florian Buchner, Holger Euchner, Katrin Forster-Tonigold, Markus Jäckle and Nicolas Hörmann. I am also indebted to my colleagues Jürgen Behm, Oleg Borodin, Maximilian Fichtner, Martin Korth, Arnulf Latz and Wolfgang Schmickler for sharing their insights with me.

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  1. Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, Helmholtzstrasse 11, 89069, Ulm, Germany

    Axel Groß

  2. Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069, Ulm, Germany

    Axel Groß

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Correspondence to Axel Groß.

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This article is part of the Topical Collection “Modeling Electrochemical Energy Storage at the Atomic Scale”, edited by Martin Korth.

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Groß, A. Fundamental Challenges for Modeling Electrochemical Energy Storage Systems at the Atomic Scale. Top Curr Chem (Z) 376, 17 (2018). https://doi.org/10.1007/s41061-018-0194-3

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