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

  • Axel GroßEmail author
Part of the Topics in Current Chemistry Collections book series (TCCC)


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 firstprinciples 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.


Computer simulations Density functional theory calculations Electrochemical energy storage Batteries Electrode–electrolyte interfaces 


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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Helmholtz Institute Ulm (HIU) Electrochemical Energy StorageUlmGermany
  2. 2.Institute of Theoretical ChemistryUlm UniversityUlmGermany

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