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Adsorption of a Ni single atom catalyst on a pristine nanographene (coronene) and H-H activation. A theoretical study of Ni-SAC

dc.contributor.authorBentarcurt, Yenner
dc.contributor.authorMacLeod-Carey, Desmond
dc.contributor.authorLoroño, Marcos
dc.contributor.authorSánchez, Morella
dc.contributor.authorRuette, Fernando
dc.date.accessioned2024-06-19T04:50:34Z
dc.date.available2024-06-19T04:50:34Z
dc.date.issued2024
dc.identifier10.1016/j.cplett.2024.141115
dc.identifier.issn00092614
dc.identifier.urihttps://hdl.handle.net/20.500.12728/11371
dc.description.abstractA computational study of a Ni atom in a coronene (Cor) molecule, as a model of a single-atom catalyst (SAC), was carried out using a DFT approach. The adsorption energy results of Ni on Cor (2.31–1.84 eV) are similar to those reported for extended graphene. Ni-Cor adsorption is preferred at edge sites and electron transfer from Ni to Cor occurs. H2 adsorbs on Ni-Cor with 1.03–1.24 eV. Correlations were obtained between the H2 adsorption energies and some properties of Ni-Cor. The results suggest that Ni-Cor could be used for hydrogen storage and also for catalytic hydrogenation of hydrocarbons. © 2024es_ES
dc.language.isoenes_ES
dc.publisherElsevier B.V.es_ES
dc.subjectCoronenees_ES
dc.subjectHydrogen adsorptiones_ES
dc.subjectNanocatalystes_ES
dc.subjectNanographenees_ES
dc.subjectNickel catalystes_ES
dc.subjectSACes_ES
dc.titleAdsorption of a Ni single atom catalyst on a pristine nanographene (coronene) and H-H activation. A theoretical study of Ni-SACes_ES
dc.typeArticlees_ES


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