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Título

Surface strain improves molecular adsorption but hampers dissociation for N2 on the Fe/W(110) surface

Autor Goikoetxea, Itziar ; Juaristi, J. I.; Díez Muiño, Ricardo ; Alducin Ochoa, Maite
Fecha de publicación 2014
EditorAmerican Physical Society
Citación Physical Review Letters 113(6): 066103 (2014)
ResumenWe compare the adsorption dynamics of N2 on the unstrained Fe(110) and on a 10% expanded Fe monolayer grown on W(110) by performing classical molecular dynamics simulations that use potential energy surfaces calculated with density functional theory. Our results allow us to understand why, experimentally, the molecular adsorption of N2 is observed on the strained layer but not on Fe(110). Surprisingly, we also find that while surface strain favors the molecular adsorption of N2 it seems, on the contrary, to impede the dissociative adsorption. This result contrasts with previous examples for which strain is found to modify equally the energetics of chemisorption and dissociation. © 2014 American Physical Society.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevLett.113.066103
URI http://hdl.handle.net/10261/102825
DOI10.1103/PhysRevLett.113.066103
Identificadoresdoi: 10.1103/PhysRevLett.113.066103
e-issn: 1079-7114
issn: 0031-9007
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