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Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Nepal Acad Sci & Technol, Unit Phys Sci, Khumaltar, Lalitpur, Nepal..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. King Abdullah Univ Sci & Technol, Phys Sci & Engn PSE Div, Thuwal, Saudi Arabia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2016 (English)In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1090, 165-170 p.Article in journal (Refereed) Published
Abstract [en]

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 (N-2), however there is no dissociative adsorption of N-2 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 N-2 molecule approaching the dopant site.

Place, publisher, year, edition, pages
2016. Vol. 1090, 165-170 p.
Keyword [en]
Nitrogen fixation, Dissociative adsorption, Transition state, Activation barrier
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-307893DOI: 10.1016/j.comptc.2016.06.019ISI: 000381323900024OAI: oai:DiVA.org:uu-307893DiVA: diva2:1048801
Available from: 2016-11-22 Created: 2016-11-22 Last updated: 2016-11-22Bibliographically approved

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Sanyal, Biplab
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