We have used spin-polarized density functional theory to investigate the adsorption and dissociation of N2O molecule on Fe(1 1 1) surface. Several adsorption geometries and sites were examined in detail. In our computational results, the Fe-N2O-eta(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 N2O 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. (C) 2011 Elsevier B.V. All rights reserved.
