Mostrar el registro sencillo del ítem

dc.contributor.authorGracia, Jose
dc.contributor.authorBiz, Chiara
dc.contributor.authorFianchini, Mauro
dc.date.accessioned2020-04-21T08:30:44Z
dc.date.available2020-04-21T08:30:44Z
dc.date.issued2020
dc.identifier.citationGRACIA, Jose; BIZ, Chiara; FIANCHINI, Mauro. The Trend of Chemisorption of Hydrogen and Oxygen Atoms on Pure Transition Metals: Magnetism justifies Unexpected Behaviour of Mn and Cr. Materials Today Communications, 2020, p. 100894.ca_CA
dc.identifier.issn2352-4928
dc.identifier.urihttp://hdl.handle.net/10234/187532
dc.description.abstractThe spin of the electron is decisive to understand electronic interactions in heterogeneous catalysis, mainly because the stabilizing Quantum Spin Exchange Interactions (QSEI) are always a significant contribution to the energy of magnetic catalysts and absorbates during reaction events. Cooperative QSEI in compositions with multi-atomic open-shell configurations (QSEI-OS) maximize the influence of the spin dependent potentials, determining the electronic properties of magnetic materials and shaping their reactivity. In this paper, we explain that because of the intra- and inter- atomic QSEI-OS, high-spin (3d5) antiferromagnetic (AFM) metals like Cr and Mn can be more inert (or “noble”) than Au itself towards the formation of covalent bonds with hydrogen atoms. AFM QSEI-OS lead to a relative higher destabilization of the unoccupied (spin-)orbitals (Mott upper band) in Cr and Mn compared with other metals. In oxygen adsorption, QSEI-OS lead to the reduction of the electronic repulsions in occupied 3d5 orbitals with a concomitant decrease of the chemisorption enthalpy of the oxygen atoms. Since hydrogen and oxygen atoms are the most important intermediates in relevant catalytic processes like oxygen reduction reaction and water splitting, we observe how the effect of QSEI-OS needs to be properly incorporated as a critical factor to understand the activity of catalysts based on magnetic metals.ca_CA
dc.format.extent18 p.ca_CA
dc.format.mimetypeapplication/pdfca_CA
dc.language.isoengca_CA
dc.publisherElsevierca_CA
dc.relation.isPartOfMaterials Today Communications, Volume 23, June 2020, 100894ca_CA
dc.rights2352-4928/ © 2020 Elsevier Ltd. All rights reserved.ca_CA
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/*
dc.subjectHeterogeneous catalysisca_CA
dc.subjectQuantum spin exchange interactionsca_CA
dc.subjectSpin-Dependent catalysisca_CA
dc.subjectstrongly correlated electronsca_CA
dc.subjectMagnetic orderingca_CA
dc.titleThe Trend of Chemisorption of Hydrogen and Oxygen Atoms on Pure Transition Metals: Magnetism justifies Unexpected Behaviour of Mn and Crca_CA
dc.typeinfo:eu-repo/semantics/articleca_CA
dc.identifier.doihttps://doi.org/10.1016/j.mtcomm.2020.100894
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessca_CA
dc.relation.publisherVersionhttps://www.sciencedirect.com/science/article/pii/S2352492819311614ca_CA
dc.type.versioninfo:eu-repo/semantics/submittedVersionca_CA


Ficheros en el ítem

Thumbnail

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem