Multiscale Modeling of Electrochemical Energy Conversion and Storage
Multiscale Modeling of Electrochemical Energy Conversion and Storage

Nanoscale modeling

At the nanoscale level, Prof. Franco uses mainly four modeling approaches:

 

- Metropolis Monte Carlo simulations to predict the morphology of catalyst nanoparticles as function of their chemical composition. The algorithm behind these computational codes proceed onto the minimization of ab initio - parametrized energy functions (e.g. Sutton-Chen potentials). These models have been used to study the influence of the degradation onto the morphology of bimetallic catalyst nanoparticles. He recently extended the approach to explore the influence of the support onto the nanoparticles morphology;

- Kinetic Monte Carlo simulations to describe the transient behavior of elementary kinetic pathways on catalyst surfaces relevant for PEM Fuel Cells and Lithium Air Batteries. For example, ongoing efforts are devoted to the simulation of the interplaying elementary steps behind the Oxygen Reduction Reaction on 3D-described Pt and Pt-Ni nanoparticles, with kinetic parameters extracted by Density Functional Theory calculations. The coverage evolution of the different reaction intermediates is described as function of the operation conditions of the PEM Fuel Cell thanks to the on-the-fly coupling of the Kinetic Monte Carlo code with MS LIBER-T;

- Statistical Mechanics-Mean Field model describing the non-equilibrium behaviour of the electrochemical double layer at the vicinity of the active materials. This model, originally developed by Prof. Franco, describes the instantaneous feedback between the structure of the double layer and the electrochemical reactions ocurring within. This model describes charge transport in the diffuse layer, the evolution of the intermediates and adsorbed solvent converage on the active material/electrolyte interphase and their impact onto the electrostatic potential jump (Frumkin's or surface potential) across the compact layer. This calculated potential jump is in turn used to calculate the reaction rates. Recently, Prof. Franco extended his theory to describe the interfacial effects related to the solvent orientational polarization: this allows exploring the impact of a large diversity of solvents onto the electrochemical double layer structure and its impact on the ionic transport within the diffuse (or external) layer;  

- Phase Field models describing the structure of the electrochemical double layers which include polymers. This is in particular relevant for PEM Fuel Cells and Electrolyzers applications.

 

Contact

Alejandro A. Franco,

Full Professor & 

Junior Member of the 

Institut Universitaire de France

 

E-mail:

alejandro.franco@u-picardie.fr

Phone number:

+33 3 22 82 53 36

 

Institut Universitaire de France

 

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Laboratoire de Réactivité et Chimie des Solides (LRCS)

Université de Picardie Jules Verne - CNRS / UMR 7314

33, rue St. Leu

Amiens, France

F-80039

 

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Réseau sur le Stockage Electrochimique de l'Energie (RS2E)

FR CNRS 3459

France

 

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ALISTORE-ERI, European Research Institute

FR CNRS 3104

France

 

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© Prof. Dr. Alejandro A. Franco