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dc.contributor.author
Shen, X. J.
dc.contributor.author
Lozano, Ariel
dc.contributor.author
Dong, W.
dc.contributor.author
Busnengo, Heriberto Fabio
dc.contributor.author
Yan, X. H.
dc.date.available
2016-06-15T18:35:41Z
dc.date.issued
2014-01
dc.identifier.citation
Shen, X. J.; Lozano, Ariel; Dong, W.; Busnengo, Heriberto Fabio; Yan, X. H.; Towards bond selective chemistry from first principles: Methane on metal surfaces; American Physical Society; Physical Review Letters; 112; 1-2014; 46101-46101
dc.identifier.issn
0031-9007
dc.identifier.uri
http://hdl.handle.net/11336/6195
dc.description.abstract
Controlling bond-selective chemical reactivity is of great importance and has a broad range of applications. Here, we present a molecular dynamics study of bond selective reactivity of methane and its deuterated isotopologues (i.e., CH4−xDx, x=0,1,2,3,4) on Ni(111) and Pt(111) from first principles calculations. Our simulations allow for reproducing the full C-H bond selectivity recently achieved experimentally via mode-specific vibrational excitation and explain its origin. Moreover, we also predict the hitherto unexplored influence of the molecular translational energy on such a selectivity as well as the conditions under which the full selectivity can be realized for the a priori less active C-D bond.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Methane
dc.subject
Adsorption
dc.subject
Dft
dc.subject
Forcefields
dc.subject.classification
Física Atómica, Molecular y Química
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Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Towards bond selective chemistry from first principles: Methane on metal surfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2016-06-10T18:39:21Z
dc.journal.volume
112
dc.journal.pagination
46101-46101
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Nueva York
dc.description.fil
Fil: Shen, X. J.. Ecole Normale Supérieure de Lyon. Laboratoire de Chimie; Francia. Nanjing University of Aeronautics and Astronautics. College of Science; China
dc.description.fil
Fil: Lozano, Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
dc.description.fil
Fil: Dong, W.. Ecole Normale Supérieure de Lyon. Laboratoire de Chimie; Francia
dc.description.fil
Fil: Busnengo, Heriberto Fabio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Rosario. Instituto de Física de Rosario (i); Argentina
dc.description.fil
Fil: Yan, X. H.. Nanjing University of Aeronautics and Astronautics. College of Science; China
dc.journal.title
Physical Review Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112.046101
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevLett.112.046101
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevLett.112.046101


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