University of Surrey

Test tubes in the lab Research in the ATI Dance Research

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

Khan, M. S., Karatrantos, A. V., Ohba, T. and Cai, Q. (2019) The effect of different organic solvents and anion salts on sodium ion storage in cylindrical carbon nanopores Physical Chemistry Chemical Physics.

Full text not available from this repository.

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.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemical and Process Engineering
Authors :
NameEmailORCID
Khan, M. S.
Karatrantos, A. V.
Ohba, T.
Cai, Q.q.cai@surrey.ac.uk
Date : 27 August 2019
Funders : EPSRC - Engineering and Physical Sciences Research Council
DOI : 10.1039/C9CP03332G
Copyright Disclaimer : © the Owner Societies 2019 (Royal Society of Chemistry)
Additional Information : The financial support from EPSRC (Engineering and Physical Sciences Council) under grant number (EP/M027066/1) and the Japan Society for the Promotion of Science under grant number (15K12261) is acknowledged. The authors thank the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo for the use of the facilities.
Depositing User : Diane Maxfield
Date Deposited : 16 Oct 2019 16:02
Last Modified : 16 Oct 2019 16:02
URI: http://epubs.surrey.ac.uk/id/eprint/852940

Actions (login required)

View Item View Item

Downloads

Downloads per month over past year


Information about this web site

© The University of Surrey, Guildford, Surrey, GU2 7XH, United Kingdom.
+44 (0)1483 300800