Ab initio molecular dynamics study of AlCl4- adsorption on PEDOT conducting polymer chains
Publication date
2021-05-28
Document type
Conference paper
Author
Organisational unit
ISSN
Conference
5th Annual CDT Conference in Energy Storage and Its Applications
Series or journal
Energy Reports
Periodical volume
7
Periodical issue
Supplement 2
First page
111
Last page
119
Part of the university bibliography
✅
Keyword
Ab initio molecular dynamics
Aluminium batteries
Conducting polymers
Density functional theory
Ionic liquid electrolyte
PEDOT
Pseudocapacitor
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.
Description
5th Annual CDT Conference in Energy Storage & Its Applications ; Conference date: 12-01-2021 Through 12-01-2021
Version
Not applicable (or unknown)
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