AA2 – Materials, Light, Devices



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



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.

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,” WIAS Preprint 2906, 2021. DOI: 10.20347/WIAS.PREPRINT.2906.

[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.” WIAS Preprint 2811, to appear in Numerische Mathematik, 2021. DOI: 10.20347/WIAS.PREPRINT.2811.

[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.


Selected Pictures

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