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AuthorJung, Christoph Karstendc.contributor.author
AuthorStottmeister, Danieldc.contributor.author
AuthorJacob, Timodc.contributor.author
Date of accession2022-05-09T12:52:35Zdc.date.accessioned
Available in OPARU since2022-05-09T12:52:35Zdc.date.available
Date of first publication2020-07-06dc.date.issued
AbstractDevices for electrical energy storage need to provide high energy yields and output power, guaranteeing at the same time safety, low costs, and long operation times. The porphyrin CuDEPP [5,15‐bis(ethynyl)‐10,20‐diphenylporphinato] copper(II) is a promising electrode material for various battery systems both as anode and cathode. While its functionality has been demonstrated experimentally, there is no atomistic information as to why CuDEPP expresses these interesting properties or how the incorporation of ions affects its structure so far. To answer these questions, CuDEPP is investigated using density functional theory (DFT). Starting with the smallest possible unit (i.e., a single molecule), the spatial dimensionality of the structure is successively increased by studying: 1) di‐ and trimers, 2) molecular stacking in a 1D chain, 3) extending these chains to planar CuDEPP sheets, and finally 4) a three‐dimensionally extended polymer structure. Having thoroughly investigated the isolated properties of the CuDEPP material itself, afterward the insertion (or intercalation) of different ions (including Li, Mg, and Na) is studied, to understand the energetics, diffusion barriers, and structural changes (e.g., volume expansion) within the CuDEPP host material.dc.description.abstract
Languageendc.language.iso
PublisherUniversität Ulmdc.publisher
LicenseCC BY 4.0 Internationaldc.rights
Link to license texthttps://creativecommons.org/licenses/by/4.0/dc.rights.uri
Keywordelectrode materialsdc.subject
Keywordsustainable chemistrydc.subject
Dewey Decimal GroupDDC 540 / Chemistry & allied sciencesdc.subject.ddc
LCSHComputational chemistrydc.subject.lcsh
LCSHElectrodesdc.subject.lcsh
LCSHPolymersdc.subject.lcsh
TitleProperties and structural arrangements of the electrode material CuDEPP during energy storagedc.title
Resource typeWissenschaftlicher Artikeldc.type
SWORD Date2020-12-09T19:31:01Zdc.date.updated
VersionpublishedVersiondc.description.version
DOIhttp://dx.doi.org/10.18725/OPARU-43005dc.identifier.doi
URNhttp://nbn-resolving.de/urn:nbn:de:bsz:289-oparu-43081-8dc.identifier.urn
GNDBatteriedc.subject.gnd
FacultyFakultät für Naturwissenschaftenuulm.affiliationGeneral
InstitutionInstitut für Elektrochemieuulm.affiliationSpecific
Peer reviewjauulm.peerReview
DCMI TypeTextuulm.typeDCMI
CategoryPublikationenuulm.category
In cooperation withHelmholtz-Institut Ulmuulm.cooperation
DOI of original publication10.1002/ente.202000388dc.relation1.doi
Source - Title of sourceEnergy Technologysource.title
Source - Place of publicationWiley-VCH Verlagsource.publisher
Source - Volume8source.volume
Source - Issue9source.issue
Source - Year2020source.year
Source - ISSN2194-4288source.identifier.issn
Source - eISSN2194-4296source.identifier.eissn
Bibliographyuulmuulm.bibliographie
DFG project uulmEXC 2154 / POLiS / POLiS - Post Lithium Storage Cluster of Excellence / DFG / 390874152uulm.projectDFG
DFG project uulmSPP 2248 Teilprojekt / Polyimidazole als Redox-aktive Elektroden für stark eutektische Elektrolyte in Polymer-Battierien / DFG / 441209207uulm.projectDFG
DFG project uulmJUSTUS 2 / HPC Forschungscluster (bwForCluster) Computergestützte Chemie und Quantenwissenschaften / DFG / 405998092uulm.projectDFG
DFG project uulmJUSTUS / HPC-Cluster Theoretische Chemie / DFG / 236232410uulm.projectDFG


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