DFT Study of Oxygen Adsorption by Single-Atom Catalysts on N-Doped Graphene: Implications for Oxygen Reduction Reactions

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dc.catalogadorjca
dc.contributor.authorAlvarado-Leal, Luis Angel
dc.contributor.authorPerez-Tijerina, Eduardo Gerardo
dc.contributor.authorFernandez-Escamilla, Hector Noé
dc.contributor.authorRomo-Herrera, José Manuel
dc.contributor.authorTakeuchi, Noboru
dc.contributor.authorToro Labbé, Alejandro Miguel
dc.date.accessioned2025-06-11T16:10:34Z
dc.date.available2025-06-11T16:10:34Z
dc.date.issued2025
dc.description.abstractThis study investigates the influence of transition metal magnetic moments on the adsorption and reactivity of molecular oxygen (O2) in nitrogen-doped graphene-supported single-atom catalyst systems using density functional theory calculations. We demonstrate that metals with higher magnetic moments, such as Cr and Mn, exhibit enhanced affinity and stabilization of O2 adsorption. In contrast, metals with lower or null magnetic moments, like Ni and Cu, show diminished capability to adsorb O2 effectively. Our analysis of adsorption energies, Morse potential depths, and reaction force underscores the critical role of transition metal magnetic moments in dictating catalytic performance and characterizing the nature of the chemical bond between the metal center and oxygen. It has been found that the strength of the oxygen–metal bond as well as its electronic activity are crucial elements that can be used to enhance the catalytic effect in capturing O2. This provides insights for optimizing single-atom catalysts (SACs) in oxygen reduction reactions and other energy conversion applications.
dc.fechaingreso.objetodigital2025-06-11
dc.format.extent13 páginas
dc.fuente.origenORCID
dc.identifier.doi10.1021/acsanm.5c01990
dc.identifier.urihttps://doi.org/10.1021/acsanm.5c01990
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/104647
dc.information.autorucEscuela de Química; Toro Labbé, Alejandro Miguel; 0000-0001-9906-2153; 99827
dc.issue.numero22
dc.language.isoen
dc.nota.accesocontenido completo
dc.pagina.final11654
dc.pagina.inicio11642
dc.revistaACS Applied Nano Materials
dc.rightsacceso abierto
dc.subjectORR
dc.subjectDFT
dc.subjectSACs
dc.subjectReaction force analysis
dc.subjectN-doped graphene
dc.subject.ddc510
dc.subject.deweyMatemática física y químicaes_ES
dc.titleDFT Study of Oxygen Adsorption by Single-Atom Catalysts on N-Doped Graphene: Implications for Oxygen Reduction Reactions
dc.typeartículo
dc.volumen8
sipa.codpersvinculados99827
sipa.trazabilidadORCID;2025-06-03
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