TY  - JOUR
U1  - Zeitschriftenartikel, wissenschaftlich - begutachtet (reviewed)
A1  - DeCaluwe, Steven C.
A1  - Weddle, Peter J.
A1  - Zhu, Huayang
A1  - Colclasure, Andrew M.
A1  - Bessler, Wolfgang G.
A1  - Jackson, Gregory S.
A1  - Kee, Robert J.
T1  - On the Fundamental and Practical Aspects of Modeling Complex Electrochemical Kinetics and Transport
JF  - Journal of The Electrochemical Society
N2  - 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.
Y1  - 2018
SN  - 0013-4651
SS  - 0013-4651
U6  - https://doi.org/10.1149/2.0241813jes
DO  - https://doi.org/10.1149/2.0241813jes
VL  - 165
IS  - 13
SP  - E637
EP  - E658
PB  - The Electrochemical Society
CY  - Pennington, NJ
ER  -