|Title:||Ab initio molecular dynamics study of AlCl4- adsorption on PEDOT conducting polymer chains||Authors:||Craig, Benjamin
Ponce De Leon Albarran, Carlos
|Language:||eng||Keywords:||Ab initio molecular dynamics;Aluminium batteries;Conducting polymers;Density functional theory;Ionic liquid electrolyte;PEDOT;Pseudocapacitor||Subject (DDC):||DDC::500 Naturwissenschaften und Mathematik::540 Chemie::541 Physikalische Chemie||Issue Date:||28-May-2021||Publisher:||Elsevier||Document Type:||Conference Object||Journal / Series / Working Paper (HSU):||Energy Reports||Volume:||7||Issue:||Supplement 2||Page Start:||111||Page End:||119||Publisher Place:||Amsterdam [u.a.]||Conference:||5th Annual CDT Conference in Energy Storage and Its Applications||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.
5th Annual CDT Conference in Energy Storage & Its Applications ; Conference date: 12-01-2021 Through 12-01-2021
|Organization Units (connected with the publication):||Computational Material Design||URL:||https://www.sciencedirect.com/science/article/pii/S2352484721001335||ISSN:||2352-4847||DOI:||10.1016/j.egyr.2021.02.035|
|Appears in Collections:||Publications of the HSU Researchers|
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