Journal Article

FZJ-2022-04473

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The structure of the electric double layer: Atomistic versus continuum approaches

Sakong, S. (Corresponding author) ; Huang, J.FZJ* ; Eikerling, M.FZJ* ; Groß, A. (Corresponding author)

2022
Elsevier Amsterdam

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Please use a persistent id in citations: http://hdl.handle.net/2128/33313  doi:10.1016/j.coelec.2022.100953

Abstract: This article reviews recent forays in theoretical modeling of the double layer structure at electrode/electrolyte interfaces by current atomistic and continuum approaches. We will briefly discuss progress in both approaches and present a perspective on how to better describe the electric double layer by combining the unique advantages of each method. First-principles atomistic approaches provide the most detailed insights into the electronic and geometric structure of electrode/electrolyte interfaces. However, they are numerically too demanding to allow for a systematic investigation of the electric double layers over a wide range of electrochemical conditions. Yet, they can provide valuable input for continuum approaches that can capture the influence of the electrochemical environment on a larger length and time scale due to their numerical efficiency. However, continuum approaches rely on reliable input parameters. Conversely, continuum methods can provide a preselection of interface structures and conditions to be further studied on the atomistic level.

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Contributing Institute(s):

1. IEK-13 (IEK-13)
2. JARA-ENERGY (JARA-ENERGY)

Research Program(s):

1. 1212 - Materials and Interfaces (POF4-121) (POF4-121)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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