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dc.contributor.authorHeppe, Nils
dc.contributor.authorGallenkamp, Charlotte
dc.contributor.authorPaul, Stephen
dc.contributor.authorSegura-Salas, Nicole
dc.contributor.authorvon Rhein, Niklas
dc.contributor.authorKaiser, Bernhard
dc.contributor.authorJaegermann, Wolfram
dc.contributor.authorJafari, Atefeh
dc.contributor.authorSergueev, Ilya
dc.contributor.authorKrewald, Vera
dc.contributor.authorKramm, Ulrike Ingrid
dc.date.accessioned2022-12-09T17:44:53Z
dc.date.available2022-12-09T17:44:53Z
dc.date.issued2022
dc.identifier.urihttps://tudatalib.ulb.tu-darmstadt.de/handle/tudatalib/3674
dc.descriptionData package used for the peer-reviewed publication: "Substituent Effects in Iron Porphyrin Catalysts for the Hydrogen Evolution Reaction" in Chemistry - A European Journal. DOI: 10.1002/chem.202202465 Abstract: For a future hydrogen economy, non-precious metal catalysts for the water splitting reactions are needed that can be implemented on a global scale. Metal-nitrogen-carbon (MNC) catalysts with active sites constituting a metal center with fourfold coordination of nitrogen (MN4) show promising performance, but an optimization rooted in structure-property relationships has been hampered by their low structural definition. Porphyrin model complexes are studied to transfer insights from well-defined molecules to MNC systems. This work combines experiment and theory to evaluate the influence of porphin substituents on the electronic and electrocatalytic properties of MN4 centers with respect to the hydrogen evolution reaction (HER) in aqueous electrolyte. We found that the choice of substituent affects their utilization on the carbon support and their electrocatalytic performance. We propose an HER mechanism for supported iron porphyrin complexes involving a [FeII(P▪)]- radical anion intermediate, in which a porphinic nitrogen atom acts as an internal base. While this work focuses on the HER, the limited influence of a simultaneous interaction with the support and an aqueous electrolyte will likely be transferrable to other catalytic applications.de_DE
dc.language.isoende_DE
dc.relationIsSupplementTo;DOI;10.1002/chem.202202465
dc.rightsOpen Data Commons Attribution License (ODC-By) v1.0
dc.rights.urihttps://opendatacommons.org/licenses/by/1.0/
dc.subjectDensity functional theory;Electrochemistry;Heterogeneous catalysis;Hydrogen;Molecular electrochemistry;Renewable resourcesde_DE
dc.subject.classification322-02 Physikalische Chemie von Festkörpern und Oberflächen, Materialcharakterisierungde_DE
dc.subject.ddc540
dc.titleSubstituent Effects in Iron Porphyrin Catalysts for the Hydrogen Evolution Reactionde_DE
dc.typeDatasetde_DE
dc.description.versionDOI:10.1002/chem.202202465de_DE
tud.unitTUDa


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Open Data Commons Attribution License (ODC-By) v1.0
Except where otherwise noted, this item's license is described as Open Data Commons Attribution License (ODC-By) v1.0