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dc.contributor.authorGarcia Melchor, Maxen
dc.date.accessioned2020-10-05T13:12:53Z
dc.date.available2020-10-05T13:12:53Z
dc.date.issued2020en
dc.date.submitted2020en
dc.identifier.citationCraig, M. J. ; Garcia-Melchor, M., Discerning activity and inactivity in earth-abundant molecular oxygen evolution catalysts, ChemCatChem, 12, 2020, 4775-en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/93684
dc.descriptionPUBLISHEDen
dc.description.abstractMost computational studies on the oxygen evolution reaction (OER) focus on systems which are known to catalyze this process experimentally. This work computationally examines a number of earth‐abundant metal (M=Mn, Fe, Co, Ni) complexes with tetradentate coordinating anionic ligands which, subject to the same experimental conditions, either evolve or do not evolve oxygen. We offer an account for the inactivity of catalysts and develop an effective thermodynamic descriptor to describe the activity of those catalysts that do evolve oxygen. Additionally, we describe how the functionalization of certain Fe OER catalysts can boost activity. Finally, to allow for the rapid evaluation of homogeneous OER catalysts within this family of complexes, high‐level heuristics to computationally screen these catalysts are detailed.en
dc.format.extent4775en
dc.language.isoenen
dc.relation.ispartofseriesChemCatChemen
dc.relation.ispartofseries12en
dc.rightsYen
dc.titleDiscerning activity and inactivity in earth-abundant molecular oxygen evolution catalystsen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/garciammen
dc.identifier.rssinternalid220679en
dc.identifier.doihttps://doi.org/10.1002/cctc.202000771en
dc.rights.ecaccessrightsopenAccess
dc.identifier.orcid_id0000-0003-1348-4692en


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