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Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives

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Abstract

Atomistic molecular dynamics simulations were used to investigate the processes of electrical double layer formation and electrolyte confinement in graphene-based supercapacitors. For both processes, free energy calculations were used to analyze the thermodynamics involved in the electrolyte confinement and its re-arrangement in a double layer on the electrode surface. The value of the free energy of the formation of the double electric layer was related to the energy required to charge the supercapacitor, i.e., the energy density stored, and compared with values obtained using Poisson’s electrostatic formalism, which is the conventionally employed approach. Both analyzes were consistent with each other, presenting compatible values for the stored energy.

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Acknowledgments

The author gratefully acknowledges support from FAPESP (São Paulo Research Foundation, grant number 2017/11631-2), Shell, the strategic importance of the support given by ANP (Brazil’s National Oil, Natural Gas and Biofuels Agency) through the R&D levy regulation and CNPq (National Council for Scientific and Technological Development).

Funding

This study is supported by FAPESP (São Paulo Research Foundation, grant number 2017/11631-2), Shell, the strategic importance of the support given by ANP (Brazil’s National Oil, Natural Gas and Biofuels Agency) through the R&D levy regulation and CNPq (National Council for Scientific and Technological Development).

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  1. Instituto de Ciência e Tecnologia, Universidade Federal de São Paulo, São José dos Campos, São Paulo, 12247-014, Brazil

    Eudes Eterno Fileti

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This paper belongs to Topical Collection XX - Brazilian Symposium of Theoretical Chemistry (SBQT2019)

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Fileti, E.E. Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives. J Mol Model 26, 159 (2020). https://doi.org/10.1007/s00894-020-04428-y

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