Dissociative adsorption and adsorbate-induced reconstruction on Fe{211}

The products of CO, NO, O-2 and N-2 dissociation on Fe{2 1 1) have been studied by means of first-principles density functional theory. Preferred adsorption sites for adatoms C, N and O are identified, and trends in charge transfer and surface magnetism described. An experimentally observed (2 x 1) reconstruction induced by O is confirmed to be energetically stable, and a similar reconstruction induced by N is tentatively predicted. It is argued that these reconstructions may be important not only in the context of the catalytic reactivity of the Fe(2 1 1} surface, but also for the initial stages of surface nitridation and oxidation. (c) 2006 Elsevier B.V. All rights reserved.