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

DeCaluwe, Steven C.; Weddle, Peter J.; Zhu, Huayang; Colclasure, Andrew M.; G. Bessler, Wolfgang; Jackson, Gregory S.; Kee, Robert J.

doi:10.1149/2.0241813jes

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

Journal Article · Mon Jan 01 00:00:00 EST 2018 · Journal of the Electrochemical Society

DOI:https://doi.org/10.1149/2.0241813jes· OSTI ID:1475263

;

; Zhu, Huayang; Colclasure, Andrew M.; G. Bessler, Wolfgang;

;

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 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.

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Research Organization:: National Renewable Energy Lab. (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); U.S. Air Force Office of Scientific Research; US Department of the Navy, Office of Naval Research (ONR)

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1475263

Report Number(s):: NREL/JA-5400-71849

Journal Information:: Journal of the Electrochemical Society, Vol. 165, Issue 13; ISSN 0013-4651

Publisher:: The Electrochemical Society

Country of Publication:: United States

Language:: English

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