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dc.contributor.author
Moiraghi, Raquel  
dc.contributor.author
Lozano, Ariel  
dc.contributor.author
Busnengo, Heriberto Fabio  
dc.date.available
2018-07-17T19:49:28Z  
dc.date.issued
2016-02  
dc.identifier.citation
Moiraghi, Raquel; Lozano, Ariel; Busnengo, Heriberto Fabio; Theoretical Study of the Dissociative Adsorption of Methane on Ir(111): The Role of Steps and Surface Distortions at High Temperatures; American Chemical Society; Journal of Physical Chemistry C; 120; 7; 2-2016; 3946-3954  
dc.identifier.issn
1932-7447  
dc.identifier.uri
http://hdl.handle.net/11336/52507  
dc.description.abstract
In 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.  
dc.format
application/pdf  
dc.language.iso
eng  
dc.publisher
American Chemical Society  
dc.rights
info:eu-repo/semantics/openAccess  
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/  
dc.subject
Methane Dissociation  
dc.subject
Steps  
dc.subject
Temperature  
dc.subject
Iridium  
dc.subject.classification
Otras Ciencias Químicas  
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Ciencias Químicas  
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CIENCIAS NATURALES Y EXACTAS  
dc.title
Theoretical Study of the Dissociative Adsorption of Methane on Ir(111): The Role of Steps and Surface Distortions at High Temperatures  
dc.type
info:eu-repo/semantics/article  
dc.type
info:ar-repo/semantics/artículo  
dc.type
info:eu-repo/semantics/publishedVersion  
dc.date.updated
2018-07-17T14:05:33Z  
dc.journal.volume
120  
dc.journal.number
7  
dc.journal.pagination
3946-3954  
dc.journal.pais
Estados Unidos  
dc.journal.ciudad
Washington  
dc.description.fil
Fil: Moiraghi, Raquel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina  
dc.description.fil
Fil: Lozano, Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina  
dc.description.fil
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Física de Rosario. Universidad Nacional de Rosario. Instituto de Física de Rosario; Argentina  
dc.journal.title
Journal of Physical Chemistry C  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.5b12228  
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.5b12228