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Título

Density functional theory calculations of nitrogen adsorption features on Fe(111) surfaces

Autor Nosir, M. A.; Martin-Gondre, L.; Bocan, Gisela A.; Díez Muiño, Ricardo
Fecha de publicación 2013
EditorDonostia International Physics Center
Citación UEBA13
ResumenThe interaction of nitrogen with metal surfaces has been one of the most popular topics of research in surface science for the last decades. This is due in part to the industrial importance of ammonia synthesis, typically obtained from nitrogen and hydrogen catalyzed over iron-based compounds. The rate limiting step in ammonia synthesis is the adsorption and dissociation of nitrogen on the catalyst surface. In Fe surfaces, the reactivity of the process depends on the face, the Fe(111) and Fe(211) surfaces being the most reactive ones. Although Fe(111) is the most reactive iron face for N2 dissociation, the dynamics of such process has not been analyzed in detail. In this work we present exhaustive calculations of the interaction of nitrogen atoms and molecules with the Fe(111) surface. These calculations set the basis for subsequent analysis of the N2 dissociation dynamics. We perform Density functional Theory spin-polarized calculations using VASP code. We first study the relaxation of the Fe(111) surface, which was a matter of controversy in the past. From here, we calculate the interaction energy of nitrogen atoms and molecules when approaching the Fe(111) surface. Our results show the preferred adsorption paths and sites for nitrogen adsorption, as well as the adsorption energies. We finally discuss the dynamics of the dissociation process and make the link with the high reactivity properties of the surface.
Descripción Trabajo presentado al Workshop on Controlled Atomic Dynamics on Solid Surfaces: Atom an Molecular Manipulation, celebrado en Donostia-San sebastián (España) del 13 al 16 de Mayo de 2013.
Versión del editorhttp://dipc.ehu.es/ws_programa_abstracts.php?id=91
URI http://hdl.handle.net/10261/103385
Aparece en las colecciones: (CFM) Comunicaciones congresos
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