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On the development of an original mesoscopic model to predict the capacitive properties of carbon-carbon supercapacitors

Belhboub, Anouar and Lahrar, El Hassane and Simon, Patrice and Merlet, Céline On the development of an original mesoscopic model to predict the capacitive properties of carbon-carbon supercapacitors. (2019) Electrochimica Acta, 327. 135022. ISSN 0013-4686

(Document in English)

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Official URL: https://doi.org/10.1016/j.electacta.2019.135022


We report on the development of a lattice model to predict structural, dynamical and capacitive properties of electrochemical double layer capacitors. The model uses input from molecular simulations, such as free energy profiles to describe the ion adsorption, and experiments, such as energy barriers for transitions between lattice sites. The model developed is approximately 10,000 times faster than common molecular simulations. We apply this model to a set of carbon structures with well-defined pore sizes and investigate the solvation effect by doing simulations with neat ionic liquids as well as acetonitrile-based electrolytes. We show that our model is able to predict quantities of adsorbed ions and capacitances in a range compatible with experimental values. We show that there is a strong dependency of the calculated properties on the pore size and on the presence or absence of solvent. In particular, for neat ionic liquids, larger capacitances are obtained for smaller pores, while the opposite trend is observed for organic electrolytes.

Item Type:Article
Additional Information:The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY NC ND license
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Other partners > Collège de France (FRANCE)
Other partners > Ecole Nationale Supérieure de Chimie de Paris - ENSCP (FRANCE)
Other partners > Ecole Nationale Supérieure de Chimie de Montpellier - ENSCM (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Other partners > Institut polytechnique de Grenoble (FRANCE)
Other partners > Sorbonne Université (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Université de Nantes (FRANCE)
Other partners > Université de Picardie Jules Verne (FRANCE)
Other partners > Université de Pau et des Pays de l'Adour - UPPA (FRANCE)
Other partners > Université de Haute Alsace - UHA (FRANCE)
Other partners > Université de Montpellier (FRANCE)
Laboratory name:
Deposited On:15 Nov 2019 09:33

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