Surface Strain Improves Molecular Adsorption but Hampers Dissociation forN2on theFe/W(110)Surface

I. Goikoetxea, J. I. Juaristi, R. Díez Muiño, M. Alducin
2014 Physical Review Letters  
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,
more » ... 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.
doi:10.1103/physrevlett.113.066103 pmid:25148338 fatcat:egtzwhtn4vdd3mxcqc5j4oui5q