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The effect of different organic solvents and anion salts on sodium ion storage in cylindrical carbon nanopores

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Abstract

In this article fully atomistic Molecular Dynamics simulations were employed to study the behaviour of electrolyte salts (NaPF6, NaBF4, and NaTFSI) and different organic solvents (PC, EC, and EMC) in cylindrical carbon nanotubes, in order to reveal the storage mechanism. Organic solutions at 1 M concentrations were considered in bulk reservoir solutions, at the operational condition of sodium ion batteries. The effects of the solvents, nanotube diameter, and different anions (PF6, BF4, and TFSI) are quantified by calculating the number of ions inside the nanotubes, solvation number and radial distribution functions. The solvent, anion and cylindrical nanoconfinement can influence the organic electrolyte solution structure.

Graphical abstract: The effect of different organic solvents and anion salts on sodium ion storage in cylindrical carbon nanopores

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Publication details

The article was received on 12 Jun 2019, accepted on 27 Aug 2019 and first published on 27 Aug 2019


Article type: Paper
DOI: 10.1039/C9CP03332G
Phys. Chem. Chem. Phys., 2019, Advance Article

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    The effect of different organic solvents and anion salts on sodium ion storage in cylindrical carbon nanopores

    M. S. Khan, A. V. Karatrantos, T. Ohba and Q. Cai, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP03332G

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