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    Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface

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    Type
    Article
    Authors
    Yadav, Manoj Kumar
    Vovusha, Hakkim
    Sanyal, Biplab
    KAUST Department
    Physical Science and Engineering (PSE) Division
    Date
    2016-06-21
    Online Publication Date
    2016-06-21
    Print Publication Date
    2016-08
    Permanent link to this record
    http://hdl.handle.net/10754/614391
    
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    Abstract
    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 Chemistry
    Sponsors
    BS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.
    Publisher
    Elsevier BV
    Journal
    Computational and Theoretical Chemistry
    DOI
    10.1016/j.comptc.2016.06.019
    Additional Links
    http://linkinghub.elsevier.com/retrieve/pii/S2210271X16302250
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.comptc.2016.06.019
    Scopus Count
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    Articles; Physical Science and Engineering (PSE) Division

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