Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface
KAUST DepartmentPhysical Science and Engineering (PSE) Division
Online Publication Date2016-06-21
Print Publication Date2016-08
Permanent link to this recordhttp://hdl.handle.net/10754/614391
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AbstractThe 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.
CitationAdsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface 2016 Computational and Theoretical Chemistry
SponsorsBS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.