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

AuthorsGoikoetxea, Itziar ; Juaristi Oliden, Joseba Iñaki ; Díez Muiño, Ricardo ; Alducin Ochoa, Maite
Issue Date2014
PublisherAmerican Physical Society
CitationPhysical Review Letters 113(6): 066103 (2014)
AbstractWe 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.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevLett.113.066103
Identifiersdoi: 10.1103/PhysRevLett.113.066103
e-issn: 1079-7114
issn: 0031-9007
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