The adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO(100) surface has been studied employing density functional theory. It is found that all these transition metals (TM) on MgO(100) surface are capable of adsorbing dinitrogen (N2), however there is no dissociative adsorption of N2 on single transition metal dopant. When two TM atoms are doped on MgO(100) surface, dissociative adsorption of dinitrogen occurs in all the three cases. Whether the dissociation is spontaneous or is it associated with activation barrier depends on the orientation of N2 molecule approaching the dopant site.
Bibliographical noteKAUST Repository Item: Exported on 2020-10-01
Acknowledgements: BS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry