title: Surface strain improves molecular adsorption but hampers dissociation for N2 on the Fe/W(110) surface.
abstract: We compare the adsorption dynamics of N(2) 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 N(2) is observed on the strained layer but not on Fe(110). Surprisingly, we also find that while surface strain favors the molecular adsorption of N(2) 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.
authors.affiliation: Humboldt Universität zu Berlin, Institut für Chemie, Unter den Linden 6, D-10009 Berlin, Germany and Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain.
authors.forename: I
authors.initials: I
authors.lastname: Goikoetxea
authors.affiliation: Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain and Departamento de Física de Materiales, Facultad de Químicas (UPV/EHU), Apartado 1072, 20080 Donostia-San Sebastián, Spain and Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain.
authors.forename: J I
authors.initials: JI
authors.lastname: Juaristi
authors.affiliation: Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain and Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain.
authors.forename: R
authors.initials: R
authors.lastname: Díez Muiño
authors.affiliation: Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián, Spain and Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Alducin