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On the Fundamental and Practical Aspects of Modeling Complex Electrochemical Kinetics and Transport

  • Numerous technologies, such as batteries and fuel cells, depend on electrochemical kinetics. In some cases, the responsible electrochemistry and charged-species transport is complex. However, to date, there are essentially no general-purpose modeling capabilities that facilitate the incorporation of thermodynamic, kinetic, and transport complexities into the simulation of electrochemicalNumerous technologies, such as batteries and fuel cells, depend on electrochemical kinetics. In some cases, the responsible electrochemistry and charged-species transport is complex. However, to date, there are essentially no general-purpose modeling capabilities that facilitate the incorporation of thermodynamic, kinetic, and transport complexities into the simulation of electrochemical processes. A vast majority of the modeling literature uses only a few (often only one) global charge-transfer reactions, with the rates expressed using Butler–Volmer approximations. The objective of the present paper is to identify common aspects of electrochemistry, seeking a foundational basis for designing and implementing software with general applicability across a wide range of materials sets and applications. The development of new technologies should be accelerated and improved by enabling the incorporation of electrochemical complexity (e.g., multi-step, elementary charge-transfer reactions and as well as supporting ionic and electronic transport) into the analysis and interpretation of scientific results. The spirit of the approach is analogous to the role that Chemkin has played in homogeneous chemistry modeling, especially combustion. The Cantera software, which already has some electrochemistry capabilities, forms the foundation for future capabilities expansion.show moreshow less

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Metadaten
Author:Steven C. DeCaluwe, Peter J. Weddle, Huayang Zhu, Andrew M. Colclasure, Wolfgang G. BesslerORCiDGND, Gregory S. Jackson, Robert J. Kee
Publisher:The Electrochemical Society
Place of publication:Pennington, NJ
Year of Publication:2018
Language:English
Parent Title (English):Journal of The Electrochemical Society
Volume:165
Issue:13
ISSN:0013-4651
First Page:E637
Last Page:E658
Document Type:Article (reviewed)
Institutes:Hochschule Offenburg / Bibliografie
Acces Right:Zugriffsbeschränkt
Release Date:2019/01/15
Licence (German):License LogoEs gilt das UrhG
DOI:https://doi.org/10.1149/2.0241813jes