Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer

Nicolas G. Hörmann, Markus Jäckle, Florian Gossenberger, Tanglaw Roman, Katrin Forster-Tonigold, Maryam Naderian, Sung Sakong, Axel Groß

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)

Abstract

In spite of the strong relevance of electrochemical energy conversion and storage, the atomistic modeling of structures and processes in electrochemical systems from first principles is hampered by severe problems. Among others, these problems are associated with the theoretical description of the electrode potential, the characterization of interfaces, the proper treatment of liquid electrolytes, changes in the bulk structure of battery electrodes, and limitations of the functionals used in first-principles electronic structure calculations. We will illustrate these obstacles, but also indicate strategies to overcome them.

Original languageEnglish
Pages (from-to)531-538
Number of pages8
JournalJournal of Power Sources
Volume275
DOIs
Publication statusPublished - 1 Feb 2015
Externally publishedYes

Keywords

  • Batteries
  • Charging/discharging
  • Computer simulations
  • Dendrite growth
  • Density functional calculations
  • Electrode-electrolyte interfaces

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