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dc.contributor.author
Peludhero, Iván Fernando
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dc.contributor.author
Gutiérrez González, A.
dc.contributor.author
Dong, W.
dc.contributor.author
Beck, R. D.
dc.contributor.author
Busnengo, Heriberto Fabio
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dc.date.available
2023-01-02T19:25:42Z
dc.date.issued
2021-06
dc.identifier.citation
Peludhero, Iván Fernando; Gutiérrez González, A.; Dong, W.; Beck, R. D.; Busnengo, Heriberto Fabio; Dissociative Sticking Probability of Methane on Pt(110)-(2×1); American Chemical Society; Journal of Physical Chemistry C; 125; 22; 6-2021; 11904-11915
dc.identifier.issn
1932-7447
dc.identifier.uri
http://hdl.handle.net/11336/182986
dc.description.abstract
In this work, we revisit the dissociative sticking of methane on Pt(110)-(2×1) using quasi-classical trajectory (QCT) calculations and supersonic molecular beam (SMB) experiments. Experimentally, we apply the King and Wells method and the reflection absorption infrared spectroscopy (RAIRS) technique to measure the initial dissociative sticking probability,S0. Our QCT calculations make use of a reactive force field (RFF) based on density functional theory (DFT) total energy results. We compare our QCT results forS0with experiments and with density functional molecular dynamics (DFMD) data available for CHD3(v= 0). The fact that our QCT RFF-based approach is computationally much cheaper than DFMD allows us to integrate a much larger number of trajectories for longer interaction times. Thus, we can significantly extend the previously reported comparison of QCT-DFMD and experimental results, for CHD3(v= 0), CH4(v= 0), and CH4(ν3= 1) to lower incident energies,Ei(≥ 0.2 eV), and surface temperatures,Ts(down to 120 K). Our QCT results and the SMB experimental data agree qualitatively with theory, underestimating the experimental results by a factor of ∼2-3. Our calculations shed light on the fate of the surprisingly large fraction of methane molecules, which remain trapped on the surface for much more than 1 ps (and therefore can hardly be studied using DFMD) forEivalues as large as ∼1 eV. We show that the contribution of trapped molecules toS0is negligible over a wide range of initial conditions, due to two reasons: (i) the barrier for dissociation is larger than that for desorption on all surface sites and (ii) trapped molecules spend most of the time on top of the valley Pt atoms, where the physisorption well is the deepest but the energy barrier for dissociation is the highest.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society
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dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Superficies
dc.subject
Metano
dc.subject
Platino
dc.subject
Dinámica Molecular
dc.subject.classification
Física Atómica, Molecular y Química
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Dissociative Sticking Probability of Methane on Pt(110)-(2×1)
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-09-21T14:26:45Z
dc.journal.volume
125
dc.journal.number
22
dc.journal.pagination
11904-11915
dc.journal.pais
Estados Unidos
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dc.description.fil
Fil: Peludhero, Iván Fernando. 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. Universidad Nacional de Rosario; Argentina
dc.description.fil
Fil: Gutiérrez González, A.. Centre National de la Recherche Scientifique; Francia. École Polytechnique Fédérale de Lausanne; Suiza
dc.description.fil
Fil: Dong, W.. École Normale Supérieure de Lyon; Francia. Hunan University; China. Centre National de la Recherche Scientifique; Francia
dc.description.fil
Fil: Beck, R. D.. École Polytechnique Fédérale de Lausanne; Suiza
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. Universidad Nacional de Rosario; Argentina
dc.journal.title
Journal of Physical Chemistry C
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/acs.jpcc.1c00807
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcc.1c00807
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