Adsorption and dissociation of N2O molecule on Fe(1 1 1) surface: A DFT study

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–η2-[Nt(1,2), Ot(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 N2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier.

Spin-polarized density functional theory has been carried out to investigate the adsorption and dissociation of N2O molecule on Fe(1 1 1) surface. For the N2O dissociation mechanisms, our calculated results indicate that the most favorable pathway is the production of N2 + O fragments on the Fe(1 1 1) surface. Formation of NO + N is also possible, although this pathway involves a higher energy barrier.Figure optionsDownload as PowerPoint slideHighlights
► The calculations show Fe(1 1 1) surface exhibits a large activity to decompose N2O.
► The adsorption and dissociation of N2O molecule on Fe(1 1 1) surface are examined.
► The N2O is easy to be reduced to N2 + O fragments rather than complete dissociation to 2N + O.