Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

Tu, Yi-Jung; McDaniel, Jesse G.

doi:10.1021/acs.jpcc.1c05698

Title: Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

Journal Article · Thu Sep 09 00:00:00 EDT 2021 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.1c05698· OSTI ID:1814961

Tu, Yi-Jung ^[1];

^[1]

Georgia Inst. of Technology, Atlanta, GA (United States)

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm⁺][BF₄^-] and [BMIm⁺][TFSI^-] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.

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Research Organization:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0020279

OSTI ID:: 1814961

Journal Information:: Journal of Physical Chemistry. C, Vol. 125, Issue 37; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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