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

Atomistic modeling

Thanks to very close and fruitful ongoing collaborations between Prof. Franco, ENS Lyon (Dr. Sautet and Dr. Loffreda) and ICG Montpellier (Dr. Doublet, Dr. Filhol), atomistic modeling is being used to calculate the impact of the chemical and structural properties of the materials onto their reactivity, selectivity and stability. For example, calculations within the framework of the Density Functional Theory (DFT) are carried out to estimate activation energy barriers of elementary reactions relevant for fuel cells, electrolyzers and batteries.

Ongoing studies include:

 

- adsorption of Oxygen Reduction Reaction intermediates (OH, OOH, O, O2, H2O, H2O2) and reactivity properties of Pt and PtxMy (M=Ni, Co...) catalysts with different structures (bulk truncated, skeleton, skin) relevant for PEM Fuel Cells (ENS Lyon);

- kinetics of materials degradation and corrosion (e.g. carbon corrosion, catalyst dissolution, ionomer chemical degradation) in PEM Fuel Cell environments;

- adsorption of Oxygen Evolution Reaction intermediates (OH, OOH, O, H2O...) and reactivity properties of RuO2 and IrO2 catalysts relevant for PEM Water Electrolyzers; 

- injection of thermodynamic characteristics of conversion reactions relevant for rechargeable lithium ion batteries in phase field models (e.g. CoO materials) (with ICG Montpellier). 

 

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

 

&

 

Laboratoire de Réactivité et Chimie des Solides (LRCS)

Université de Picardie Jules Verne - UMR CNRS 7314

HUB de l'Energie, Rue Baudelocque, 80039 Amiens, France

 

&

 

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

FR CNRS 3459

France

 

&

 

ALISTORE-ERI, European Research Institute

FR CNRS 3104

France

 

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© Prof. Dr. Alejandro A. Franco