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dc.contributor.authorMoiraghi, R.
dc.contributor.authorLozano, A.
dc.contributor.authorBusnengo, H.F.
dc.date.accessioned2016-06-13T13:31:22Z
dc.date.available2016-06-13T13:31:22Z
dc.date.issued2016-01-01
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/20.500.11824/136
dc.description.abstractIn this work we revisit the dissociative adsorption of methane on Ir(111) through density functional theory calculations. We focus on the role of surface defects entailing undercoordinated Ir atoms (e.g., steps), and thermally induced distortions of a defect-free terrace. Though both factors provoke a significant activation of the CH3⋯H bond cleavage, our results indicate that the latter (surface distortions) is more likely responsible for the low activation energy derived from experiments at high-surface-temperature (Ts = 1000 K) and low impact energy molecules (Ei ≲ 0.15 eV). Still, since surface distortions are strongly attenuated when Ts decreases, dissociation on undercordinated Ir atoms could play a more important role for low surface temperatures. Hence, we provide useful information to guide new experiments intended to unravel the origin of the dominant dissociation pathway for low kinetic energy molecules.
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dc.language.isoengen_US
dc.rightsReconocimiento-NoComercial-CompartirIgual 3.0 Españaen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/es/en_US
dc.titleTheoretical Study of the Dissociative Adsorption of Methane on Ir(111): The Role of Steps and Surface Distortions at High Temperatures
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.1021/acs.jpcc.5b12228
dc.relation.publisherversionhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b12228
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessen_US
dc.type.hasVersioninfo:eu-repo/semantics/acceptedVersionen_US
dc.journal.titleJournal of Physical Chemistry Cen_US


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Reconocimiento-NoComercial-CompartirIgual 3.0 España
Except where otherwise noted, this item's license is described as Reconocimiento-NoComercial-CompartirIgual 3.0 España