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Reproducing capacitive cyclic voltammetric curves by simulation: When are simplified geometries appropriate?

Mele, LJ
•
Verardo, C
•
Palestri, P
2022
  • journal article

Periodico
ELECTROCHEMISTRY COMMUNICATIONS
Abstract
The usage of multi-physics simulation tools is steadily increasing in the field of electrochemistry. While this is a great opportunity for closing the gap between analytical electrochemists used to simple 1D models and exper-imentalists, there are possible pitfalls that must be avoided. In this work, we raise awareness on numerical ar-tifacts that can mislead the interpretation of cyclic voltammetry experiments through simulations of geometries with different number of spatial dimensions. In particular, we show that one-dimensional simulations can suffer from substantial errors when models go beyond charge neutrality assumption. We exemplify such situations using simple electrolyte/electrode structures with 1D, 2D and 3D geometries. We then show the occurrence of artifacts related to the geometry of the simulation domain on the simulation of cyclic voltammetric curves as those typically performed to characterize conjugated polymer/electrolyte blends. All the models are imple-mented using COMSOL Multiphysics and are accompanied by a detailed description of their implementation. However, geometrical artifacts identified in this work also apply to other simulation approaches.
DOI
10.1016/j.elecom.2022.107378
WOS
WOS:000879001500003
Archivio
https://hdl.handle.net/11390/1236604
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85140362458
https://www.sciencedirect.com/science/article/pii/S1388248122001801
https://ricerca.unityfvg.it/handle/11390/1236604
Diritti
open access
Soggetti
  • Cyclic voltammetry

  • Numerical model

  • Conductive polymer

  • Equivalent circuit

  • Multi-physics

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