DC FieldValueLanguage
dc.contributor.authorCraig, Benjamin-
dc.contributor.authorSkylaris, Chris-Kriton-
dc.contributor.authorPonce De Leon Albarran, Carlos-
dc.contributor.authorKramer, Denis-
dc.date.accessioned2022-05-09T11:45:14Z-
dc.date.available2022-05-09T11:45:14Z-
dc.date.issued2021-05-28-
dc.identifier.issn2352-4847-
dc.description5th Annual CDT Conference in Energy Storage & Its Applications ; Conference date: 12-01-2021 Through 12-01-2021de_DE
dc.description.abstractIn 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.de_DE
dc.description.sponsorshipComputational Material Designde_DE
dc.language.isoende_DE
dc.publisherElsevierde_DE
dc.relation.ispartofEnergy Reportsde_DE
dc.subjectAb initio molecular dynamicsde_DE
dc.subjectAluminium batteriesde_DE
dc.subjectConducting polymersde_DE
dc.subjectDensity functional theoryde_DE
dc.subjectIonic liquid electrolytede_DE
dc.subjectPEDOTde_DE
dc.subjectPseudocapacitorde_DE
dc.subject.ddcDDC::500 Naturwissenschaften und Mathematik::540 Chemie::541 Physikalische Chemiede_DE
dc.titleAb initio molecular dynamics study of AlCl4- adsorption on PEDOT conducting polymer chainsde_DE
dc.typeConference Objectde_DE
dc.relation.conference5th Annual CDT Conference in Energy Storage and Its Applicationsde_DE
dc.identifier.doi10.1016/j.egyr.2021.02.035-
dcterms.bibliographicCitation.volume7de_DE
dcterms.bibliographicCitation.issueSupplement 2de_DE
dcterms.bibliographicCitation.pagestart111de_DE
dcterms.bibliographicCitation.pageend119de_DE
dcterms.bibliographicCitation.originalpublisherplaceAmsterdam [u.a.]de_DE
dc.identifier.urlhttps://www.sciencedirect.com/science/article/pii/S2352484721001335-
local.submission.typeonly-metadatade_DE
dc.type.conferenceObjectConference Paperde_DE
item.grantfulltextnone-
item.fulltext_sNo Fulltext-
item.languageiso639-1en-
item.fulltextNo Fulltext-
item.openairetypeConference Object-
crisitem.author.deptComputational Material Design-
crisitem.author.parentorgFakultät für Maschinenbau und Bauingenieurwesen-
Appears in Collections:Publications of the HSU Researchers
Show simple item record

CORE Recommender

Google ScholarTM

Check

Altmetric

Altmetric


Items in openHSU are protected by copyright, with all rights reserved, unless otherwise indicated.