Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface
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Type
ArticleKAUST Department
Physical Science and Engineering (PSE) DivisionDate
2016-06-21Online Publication Date
2016-06-21Print Publication Date
2016-08Permanent link to this record
http://hdl.handle.net/10754/614391
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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.Citation
Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface 2016 Computational and Theoretical ChemistrySponsors
BS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.Publisher
Elsevier BVAdditional Links
http://linkinghub.elsevier.com/retrieve/pii/S2210271X16302250ae974a485f413a2113503eed53cd6c53
10.1016/j.comptc.2016.06.019