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Effect of pore size and surface charge on Na ion storage in carbon nanopores

Karatrantos, A and Cai, Q (2016) Effect of pore size and surface charge on Na ion storage in carbon nanopores Physical Chemistry Chemical Physics.

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Abstract

Na ion batteries (NIBs) are considered as a promising low cost and sustainable energy storage technology. To better design nanoporous carbons as anode materials for NIBs, molecular dynamics simulations have been employed to study the behavior of Na+ ions (as well as PF6- ions) confined within carbon nanopores, in the presence of non aqueous (organic) solvent. The effects of pore size and surface charge density were quantified by calculating ionic density profiles and concentration within the pores. Carbon slit pores of widths 0.72-10 nm were considered. The carbon surfaces were charged with densities ranging from 0 (neutral pores), -0.8e/nm2 , -1.2e/nm2 , -2e/nm2 . Organic solutions of Na+ and PF6− at 1M concentrations were considered at operating sodium ion batteries conditions. As the surface charge density increases, more Na+ ions enter the pores. In all pores, when the surface is highly charged the Na+ ions move toward the negatively charged graphene surfaces because of counterion condensation effects. In some instances our results reveal the formation of multiple layers of adsorbed Na+ inside the pores. Both nanopore width and surface charge alter the density profiles of ions and solvent inside the pores.

Item Type: Article
Subjects : Chemical and Process Engineering
Divisions : Faculty of Engineering and Physical Sciences > Chemical and Process Engineering
Authors :
NameEmailORCID
Karatrantos, AUNSPECIFIEDUNSPECIFIED
Cai, QUNSPECIFIEDUNSPECIFIED
Date : 30 September 2016
Identification Number : 10.1039/C6CP04611H
Copyright Disclaimer : © Royal Society of Chemistry 2016
Depositing User : Symplectic Elements
Date Deposited : 17 Oct 2016 10:25
Last Modified : 30 Sep 2017 02:08
URI: http://epubs.surrey.ac.uk/id/eprint/812473

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