Surface strain improves molecular adsorption but hampers dissociation for N2 on the Fe/W(110) surface
We 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, experimen...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | España |
| Institución: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/102825 |
| Acceso en línea: | http://hdl.handle.net/10261/102825 |
| Access Level: | acceso abierto |
| Sumario: | We 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. |
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