TY  - JOUR
AU  - Sakong, Sung
AU  - Huang, Jun
AU  - Eikerling, Michael
AU  - Groß, Axel
TI  - The structure of the electric double layer: Atomistic versus continuum approaches
JO  - Current opinion in electrochemistry
VL  - 33
SN  - 2451-9103
CY  - Amsterdam
PB  - Elsevier
M1  - FZJ-2022-04473
SP  - 100953 -
PY  - 2022
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000819856600017
DO  - DOI:10.1016/j.coelec.2022.100953
UR  - https://juser.fz-juelich.de/record/911158
ER  -