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http://hdl.handle.net/10261/136499
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Pétuya, Rémi | - |
dc.contributor.author | Nosir, M. A. | - |
dc.contributor.author | Crespos, Cédric | - |
dc.contributor.author | Díez Muiño, Ricardo | - |
dc.contributor.author | Larregaray, Pascal | - |
dc.date.accessioned | 2016-09-08T09:54:47Z | - |
dc.date.available | 2016-09-08T09:54:47Z | - |
dc.date.issued | 2015 | - |
dc.identifier | doi: 10.1021/acs.jpcc.5b03693 | - |
dc.identifier | e-issn: 1932-7455 | - |
dc.identifier | issn: 1932-7447 | - |
dc.identifier.citation | Journal of Physical Chemistry C 119(27): 15325-15332 (2015) | - |
dc.identifier.uri | http://hdl.handle.net/10261/136499 | - |
dc.description.abstract | The influence of isotopic substitutions on the recombination dynamics of molecular hydrogen under normal incidence scattering of hydrogen isotopes on H(D,T)-precovered W(100) and W(110) surfaces is investigated. Quasiclassical trajectory simulations on density functional theory based potential energy surfaces are first performed within the single adsorbate limit, thus focusing on the Eley-Rideal abstraction. Significant isotope effects show up regardless of surface symmetry. Homonuclear recombinations (H-on-H, D-on-D, and T-on-T) lead to very similar cross sections, whereas for heteronuclear processes (H-on-D, D-on-H,...), cross sections are ordered by the mass ratio between the impinging atom and the adsorbate. The diatom energy partitioning is also affected by isotopic substitution. Similar effects, though less pronounced, appear for hot-atom abstraction on W(110) at θ = 0.25 ML surface coverage. | - |
dc.description.sponsorship | The authors acknowledge the support of France Grilles for providing computing resources on the French National Grid Infrastructure and the Mesocentre de Calcul Intensif Aquitain (MCIA). R.P., C.C., and P.L. acknowledge ECOS-sud program for funding. MAN and RDM acknowledge financial support by the Gobierno Vasco - UPV/EHU (Grant No. IT756-13) and the Spanish Ministerio de Economia y Competitividad (Grant No. FIS2013-48286-C02-02-P). | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48286-C2-2-P | - |
dc.rights | closedAccess | - |
dc.title | Isotope effects in Eley-Rideal and hot-atom abstraction dynamics of hydrogen from tungsten (100) and (110) surfaces | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/acs.jpcc.5b03693 | - |
dc.date.updated | 2016-09-08T09:54:47Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Eusko Jaurlaritza | - |
dc.contributor.funder | Universidad del País Vasco | - |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | - |
dc.contributor.funder | Conseil régional d'Aquitaine | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003086 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100009468 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
item.cerifentitytype | Publications | - |
item.openairetype | artículo | - |
item.grantfulltext | none | - |
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