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Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study

Xu, Kui and Lin, Zifeng and Merlet, Céline and Taberna, Pierre-Louis and Miao, Ling and Jiang, Jianjun and Simon, Patrice Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two-Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study. (2018) ChemSusChem, 11 (12). 1892-1899. ISSN 1864-5631

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Official URL: https://doi.org/10.1002/cssc.201702068

Abstract

We present a molecular dynamics simulation study achieved on two‐dimensional (2D) Ti3C2Tx MXenes in the ionic liquid 1‐ethyl‐3‐methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM]+[TFSI]−) electrolyte. Our simulations reproduce the different patterns of volumetric change observed experimentally for both the negative and positive electrodes. The analysis of ionic fluxes and structure rearrangements in the 2D material provide an atomic scale insight into the charge and discharge processes in the layer pore and confirm the existence of two different charge‐storage mechanisms at the negative and positive electrodes. The ionic number variation and the structure rearrangement contribute to the dynamic volumetric changes of both electrodes: negative electrode expansion and positive electrode contraction.

Item Type:Article
HAL Id:hal-02025131
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)
Other partners > Huazhong University of Science and Technology (CHINA)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT (FRANCE)
Other partners > Institut polytechnique de Grenoble (FRANCE)
Other partners > Sorbonne Université (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UPS (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)
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Deposited By: cirimat webmestre
Deposited On:19 Feb 2019 14:22

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