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

Manoj Kumar Yadav, Hakkim Vovusha, Biplab Sanyal

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)165-170
Number of pages6
JournalComputational and Theoretical Chemistry
Volume1090
DOIs
StatePublished - Jun 21 2016

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Biochemistry

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