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Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains

Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains
Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains
In the search for alternatives to lithium batteries, aluminium makes a promising negative electrode due to its high theoretical specific energy and energy density. One battery chemistry making use of an aluminium negative electrode is the aluminium–poly(3,4-ethylenedioxythiophene) (PEDOT) battery, which has been shown to have long cycle life and specific energy comparable to other aluminium rechargeable batteries. The battery stores AlCl4− anions in the PEDOT cathode when charged. However, the storage mechanism is not well understood. Here, ab initio molecular dynamics simulations (AIMD) are used to help understand the optimum (relaxed) configuration of AlCl4− anions when stored on a single chain of PEDOT. Two main conclusions arise. Firstly, it is generally not stable to have two anions adsorbed to one monomer unit, and this configuration can be avoided for future work. Secondly, AIMD does not find lower energy configurations for the PEDOT/AlCl4− system than DFT geometry relaxation, providing that the starting geometry does not have two anions on the same monomer unit. Based on our results, we believe it is likely that similar behaviour will be observed in other conducting polymer systems.
Ab initio molecular dynamics, Aluminium batteries, Conducting polymers, Density functional theory, Ionic liquid electrolyte, PEDOT, Pseudocapacitor
2352-4847
111-119
Craig, Benjamin
d616e0d5-d164-46e5-9f2d-ee768a2c7674
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Ponce De Leon Albarran, Carlos
508a312e-75ff-4bcb-9151-dacc424d755c
Kramer, Denis
1faae37a-fab7-4edd-99ee-ae4c30d3cde4
Craig, Benjamin
d616e0d5-d164-46e5-9f2d-ee768a2c7674
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Ponce De Leon Albarran, Carlos
508a312e-75ff-4bcb-9151-dacc424d755c
Kramer, Denis
1faae37a-fab7-4edd-99ee-ae4c30d3cde4

Craig, Benjamin, Skylaris, Chris-Kriton, Ponce De Leon Albarran, Carlos and Kramer, Denis (2021) Ab initio molecular dynamics study of AlCl4− adsorption on PEDOT conducting polymer chains. Energy Reports, 7 (S2), 111-119. (doi:10.1016/j.egyr.2021.02.035).

Record type: Article

Abstract

In the search for alternatives to lithium batteries, aluminium makes a promising negative electrode due to its high theoretical specific energy and energy density. One battery chemistry making use of an aluminium negative electrode is the aluminium–poly(3,4-ethylenedioxythiophene) (PEDOT) battery, which has been shown to have long cycle life and specific energy comparable to other aluminium rechargeable batteries. The battery stores AlCl4− anions in the PEDOT cathode when charged. However, the storage mechanism is not well understood. Here, ab initio molecular dynamics simulations (AIMD) are used to help understand the optimum (relaxed) configuration of AlCl4− anions when stored on a single chain of PEDOT. Two main conclusions arise. Firstly, it is generally not stable to have two anions adsorbed to one monomer unit, and this configuration can be avoided for future work. Secondly, AIMD does not find lower energy configurations for the PEDOT/AlCl4− system than DFT geometry relaxation, providing that the starting geometry does not have two anions on the same monomer unit. Based on our results, we believe it is likely that similar behaviour will be observed in other conducting polymer systems.

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More information

Accepted/In Press date: 9 February 2021
e-pub ahead of print date: 28 May 2021
Venue - Dates: 5th Annual CDT Conference in Energy Storage & Its Applications, 2021-01-12 - 2021-01-12
Keywords: Ab initio molecular dynamics, Aluminium batteries, Conducting polymers, Density functional theory, Ionic liquid electrolyte, PEDOT, Pseudocapacitor

Identifiers

Local EPrints ID: 450936
URI: http://eprints.soton.ac.uk/id/eprint/450936
ISSN: 2352-4847
PURE UUID: 7c674046-ad68-4847-9e38-b0e4997e58fa
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433
ORCID for Carlos Ponce De Leon Albarran: ORCID iD orcid.org/0000-0002-1907-5913

Catalogue record

Date deposited: 24 Aug 2021 17:02
Last modified: 26 Nov 2021 02:51

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