Publication:
Ab initio molecular dynamics study of AlCl4- adsorption on PEDOT conducting polymer chains

cris.customurl14283
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.departmentComputational Material Design
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.departmentbrowseComputational Material Design
cris.virtual.departmentbrowseComputational Material Design
cris.virtual.departmentbrowseComputational Material Design
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtualsource.department67c46f9c-f28e-4993-a60e-5d083a4fb05c
cris.virtualsource.department#PLACEHOLDER_PARENT_METADATA_VALUE#
dc.contributor.authorCraig, Benjamin
dc.contributor.authorSkylaris, Chris-Kriton
dc.contributor.authorPonce De Leon Albarran, Carlos
dc.contributor.authorKramer, Denis
dc.date.issued2021-05-28
dc.description5th Annual CDT Conference in Energy Storage & Its Applications ; Conference date: 12-01-2021 Through 12-01-2021
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.
dc.description.versionNA
dc.identifier.doi10.1016/j.egyr.2021.02.035
dc.identifier.issn2352-4847
dc.identifier.urihttps://openhsu.ub.hsu-hh.de/handle/10.24405/14283
dc.language.isoen
dc.publisherElsevier
dc.relation.conference5th Annual CDT Conference in Energy Storage and Its Applications
dc.relation.journalEnergy Reports
dc.relation.orgunitComputational Material Design
dc.rights.accessRightsmetadata only access
dc.subjectAb initio molecular dynamics
dc.subjectAluminium batteries
dc.subjectConducting polymers
dc.subjectDensity functional theory
dc.subjectIonic liquid electrolyte
dc.subjectPEDOT
dc.subjectPseudocapacitor
dc.titleAb initio molecular dynamics study of AlCl4- adsorption on PEDOT conducting polymer chains
dc.typeConference paper
dcterms.bibliographicCitation.originalpublisherplaceAmsterdam [u.a.]
dspace.entity.typePublication
hsu.uniBibliography
oaire.citation.endPage119
oaire.citation.issueSupplement 2
oaire.citation.startPage111
oaire.citation.volume7
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