Project
AA2-6
Modeling and Simulation of Multi-Material Electrocatalysis (MultECat)
Project Heads
Jürgen Fuhrmann, Manuel Landstorfer
Project Members
Rüdiger Müller (WIAS)
Project Duration
First funding period: 01.01.2019 – 31.12.2020; Second funding period: 01.01.2021 – 31.12.2022
Located at
WIAS
Description
Electrocatalysis is a central ingredient for a variety of modern technologies to store, convert and generate electric power. Important applications are fuel cells and electrolysers, redox flow- and metal-air batteries as well as material synthesis and conversion. In order to apply these technologies on a scale sufficient for the Energiewende, new catalysts need to be developed which are cheap, non-toxic, durable, processable, and efficient for a specific process. This requires fundamental insights and new ideas in electrochemistry and electrochemical engineering.
Electrochemistry research depends on a variety of experimental methods to characterize electro-catalytic reactions occurring on the interface between an electrolyte and the conductive material of the catalyst.
The project goal are continuum models for electrocatalysis at the nm – μm scale coupling reactions on catalytic interfaces, reactant transport in electrolytes and charge transport in catalyst substrates. Implementation into numerical simulation tools will support the interpretation of electrochemical measurements.
Project Webpages
Selected Publications
[1] R. Müller, J. Fuhrmann, and M. Landstorfer, “Modeling polycrystalline electrode-electrolyte interfaces: The differential capacitance,” J. Electrochem. Soc., vol. 167, no. 10, p. 106512, Jun. 2020. DOI: 10.1149/1945-7111/ab9cca.
[2] J. B. Hasted, D. M. Ritson, and C. H. Collie, “Dielectric properties of aqueous ionic solutions. Parts i and ii,” The Journal of Chemical Physics, vol. 16, no. 1, pp. 1–21, 1948. DOI: 10.1063/1.1746645.
[3] M. Landstorfer and R. Müller, “Thermodynamic models for a concentration and electric field dependent susceptibility in liquid electrolytes,” DOI: Electrochimica Acta, vol. 428, p. 140368, 2022. DOI: 10.1016/j.electacta.2022.140368.
[4] C. Cancès, C. Chainais-Hillairet, J. Fuhrmann, and B. Gaudeul, “A numerical-analysis-focused comparison of several finite volume schemes for a unipolar degenerate drift-diffusion model,” IMA Journal of Numerical Analysis, vol. 41, no. 1, pp. 271–314, 2021. DOI: 10.1093/imanum/draa002.
[5] B. Gaudeul and J. Fuhrmann, “Entropy and convergence analysis for two finite volume schemes for a Nernst-Planck-Poisson system with ion volume constraints.” Numerische Mathematik, vol. 151, no. 1, pp. 99–149, 2022. DOI: 10.1007/s00211-022-01279-y.
[6] W. Dreyer, C. Guhlke, and R. Müller, “Overcoming the shortcomings of the Nernst–Planck model,” PCCP, vol. 15, no. 19, pp. 7075–7086, 2013.
[7] W. Dreyer, C. Guhlke, and M. Landstorfer, “A mixture theory of electrolytes containing solvation effects,” Electrochemistry Communications, vol. 43, pp. 75–78, 2014.
[8] M. Landstorfer, C. Guhlke, and W. Dreyer, “Theory and structure of the metal-electrolyte interface incorporating adsorption and solvation effects,” Electroch. Acta, vol. 201, pp. 187–219, 2016.
[9] M. Landstorfer, “Boundary conditions for electrochemical interfaces,” Journal of The Electrochemical Society, vol. 164, no. 11, pp. E3671–E3685, 2017.
[10] J. Fuhrmann, “A numerical strategy for Nernst-Planck systems with solvation effect,” Fuel cells, vol. 16, no. 6, pp. 704–714, 2016. DOI: 10.1002/fuce.201500215.
[11] R. Müller and M. Landstorfer, “Galilean bulk-surface electrothermodynamics and applications to electrochemistry,” Entropy, vol. 25, no. 3, 2023. DOI: 10.3390/e25030416.
Selected Pictures
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