English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/176537
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


Dissociative adsorption dynamics of nitrogen on a Fe(111) surface

AuthorsNosir, M. A.; Martin-Gondre, L.; Bocan, Gisela A.; Díez Muiño, Ricardo
Issue Date2017
PublisherRoyal Society of Chemistry
CitationPhysical Chemistry Chemical Physics 19(36): 24626-24635 (2017)
AbstractWe study the dissociative adsorption dynamics of N2 on clean bcc Fe(111) surfaces. We base our theoretical analysis on a multidimensional potential energy surface built from density functional theory. The dissociative sticking probability is computed by means of quasi-classical trajectory calculations. For normal incidence and impact energies of the order of a few eV, our theoretical results agree well with existing experimental values. For these energies, the dynamics of the dissociated molecules shows that dissociation is a direct process that follows narrow paths in the multidimensional space. For lower energies of the beam, this direct process is not enough to explain the measured values. A better agreement with the experiment is obtained if we increase the surface temperature to promote the transfer to dissociation of molecules previously trapped. Most of the molecules dissociate very close to the Fe(111) third layer atoms and with an orientation parallel to the surface. A comparison between the dissociation of N2 on Fe(111) and Fe(110) highlights the role of the different energy barriers in both surfaces.
Publisher version (URL)https://doi.org/10.1039/C7CP03701E
Identifiersdoi: 10.1039/C7CP03701E
issn: 1463-9076
e-issn: 1463-9084
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
dissurfacefinal.pdf8,59 MBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.