We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N 2O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe-N 2O-η 2-[N t(1,2), O t(1)] exhibited the greatest adsorption energy, 1.16 eV, on Fe(1 1 1) surface, whereas the other binding modes still have effective adsorption and dissociation behaviors. For the N 2O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N 2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier. ? 2011 Elsevier B.V. All rights reserved.
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Computational Materials Science 50 (12) , pp. 3311-3314
