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The effect of different organic solvents on sodium ion storage in carbon nanopores

Karatrantos, Argyrios, Khan, Sharif, Ohba, Tomonori and Cai, Qiong (2018) The effect of different organic solvents on sodium ion storage in carbon nanopores Physical Chemistry Chemical Physics, 20 (9). pp. 6307-6315.

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Abstract

In this study fully atomistic grand canonical Monte Carlo (GCMC) simulations have been employed to study the behaviour of electrolyte salt (NaPF6) and different non-aqueous (organic) solvents in carbon nanopores, to reveal the structure and storage mechanism. Organic solutions of Na+ and PF6 - ions at 1 M concentrations were considered, based on the conditions in operational sodium ion batteries and supercapacitors. Three organic solvents with different properties are selected: ethylene carbonate (EC), propylene carbonate (PC), ethyl methyl carbonate (EMC). The effects of solvents, pore size and surface charge were quantified by calculating the radial distribution functions and ionic density profiles. It is shown that the organic solvent properties and nanopore confinement can affect the structure of the organic electrolyte solution. For the pore size range (1-5 nm) investigated in this paper, the surface charge used in this study, can alter the sodium ions but not the solvent structure inside the pore.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemical and Process Engineering
Authors :
NameEmailORCID
Karatrantos, Argyriosa.karatrantos@surrey.ac.uk
Khan, Sharif
Ohba, Tomonori
Cai, Qiongq.cai@surrey.ac.uk
Date : 5 February 2018
Funders : Engineering and Physical Sciences Research Council (EPSRC)
Identification Number : 10.1039/C7CP04878E
Copyright Disclaimer : © The Royal Society of Chemistry 2018
Depositing User : Clive Harris
Date Deposited : 07 Feb 2018 14:46
Last Modified : 13 Mar 2018 15:53
URI: http://epubs.surrey.ac.uk/id/eprint/845769

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