Abstract
AbstractThe adsorption and decomposition of N2O at regular and defect sites of MgO (001) surface have been studied using cluster models embedded in a large array of point charges (PCs) by DFT/B3LYP method. The results indicate that the MgO (001) surface with oxygen vacancies exhibits high catalytic reactivity toward N2O adsorptive‐decomposition. It is different from the regular MgO surface or the surface with magnesium vacancies. Much elongation of O‐N bond of N2O after adsorption at oxygen vacancy site with O end down shows that O‐N bond has been broken with concurrent production of N2, leaving a regular site instead of the original oxygen vacancy site (F center). The MgO (001) surface with magnesium vacancies hardly exhibits catalytic reactivity. It can be concluded that N2O dissociation likely occurs at oxygen vacancy sites of MgO (001) surface, which is consistent with the generally accepted viewpoint in the experiments. The potential energy surface (PES) reflects that the dissociation process of N2O does not virtually need to surmount a given energy barrier.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call