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AuthorGossenberger, Floriandc.contributor.author
Date of accession2020-02-26T16:07:59Zdc.date.accessioned
Available in OPARU since2020-02-26T16:07:59Zdc.date.available
Year of creation2019dc.date.created
Date of first publication2020-02-26dc.date.issued
AbstractIn electrochemistry, the atomistic structure at the solid-liquid interface has a strong influence on electrocatalytic reactions. Therefore it is of fundamental importance to understand surface properties like adsorbate structures at particular thermodynamic conditions e.g. pH, electrolyte-concentration and electrode potential first, before looking at any reaction at this interface. In this thesis I adressed the structure of various electrodes in a the presence of protons and anions, based on density functional theory calculations. Thereby I used different methods, e.g. the concept of the computational hydrogen electrode (CHE). This represents an efficient method to combine total energy calculations from density functional theory with thermodynamic properties of electrochemistry. I have extended these studies to analyze the co-adsorption of (bi)sulfate and hydrogen.dc.description.abstract
Languageen_USdc.language.iso
PublisherUniversität Ulmdc.publisher
LicenseStandarddc.rights
Link to license texthttps://oparu.uni-ulm.de/xmlui/license_v3dc.rights.uri
Dewey Decimal GroupDDC 540 / Chemistry & allied sciencesdc.subject.ddc
LCSHElectrochemistrydc.subject.lcsh
LCSHElectrocatalysisdc.subject.lcsh
LCSHDensity functional theorydc.subject.lcsh
LCSHSurface sciencesdc.subject.lcsh
LCSHQuantum mechanicsdc.subject.lcsh
LCSHElectrodes; Surfacesdc.subject.lcsh
TitleEquilibrium coverage of electrode surfaces derived from first principlesdc.title
Resource typeDissertationdc.type
Date of acceptance2019-11-12dcterms.dateAccepted
RefereeGroß, Axeldc.contributor.referee
RefereeBansmann, Joachimdc.contributor.referee
DOIhttp://dx.doi.org/10.18725/OPARU-25602dc.identifier.doi
PPN1691209023dc.identifier.ppn
URNhttp://nbn-resolving.de/urn:nbn:de:bsz:289-oparu-25665-4dc.identifier.urn
GNDElektrochemiedc.subject.gnd
GNDElektrokatalysedc.subject.gnd
GNDDichtefunktionalformalismusdc.subject.gnd
GNDElektrodedc.subject.gnd
GNDOberflächedc.subject.gnd
FacultyFakultät für Naturwissenschaftenuulm.affiliationGeneral
InstitutionInstitut für Theoretische Chemieuulm.affiliationSpecific
InstitutionInstitut für Oberflächenchemie und Katalyseuulm.affiliationSpecific
Grantor of degreeFakultät für Naturwissenschaftenuulm.thesisGrantor
DCMI TypeTextuulm.typeDCMI
CategoryPublikationenuulm.category
University Bibliographyjauulm.unibibliographie


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