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

Handle URI:
http://hdl.handle.net/10754/614391
Title:
Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface
Authors:
Yadav, Manoj Kumar; Vovusha, Hakkim; Sanyal, Biplab
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Adsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface 2016 Computational and Theoretical Chemistry
Publisher:
Elsevier BV
Journal:
Computational and Theoretical Chemistry
Issue Date:
16-Jun-2016
DOI:
10.1016/j.comptc.2016.06.019
Type:
Article
ISSN:
2210271X
Sponsors:
BS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.
Additional Links:
http://linkinghub.elsevier.com/retrieve/pii/S2210271X16302250
Appears in Collections:
Articles

Full metadata record

DC FieldValue Language
dc.contributor.authorYadav, Manoj Kumaren
dc.contributor.authorVovusha, Hakkimen
dc.contributor.authorSanyal, Biplaben
dc.date.accessioned2016-06-23T10:36:16Z-
dc.date.available2016-06-23T10:36:16Z-
dc.date.issued2016-06-16-
dc.identifier.citationAdsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surface 2016 Computational and Theoretical Chemistryen
dc.identifier.issn2210271X-
dc.identifier.doi10.1016/j.comptc.2016.06.019-
dc.identifier.urihttp://hdl.handle.net/10754/614391-
dc.description.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.en
dc.description.sponsorshipBS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.en
dc.language.isoenen
dc.publisherElsevier BVen
dc.relation.urlhttp://linkinghub.elsevier.com/retrieve/pii/S2210271X16302250en
dc.rightsNOTICE: this is the author’s version of a work that was accepted for publication in Computational and Theoretical Chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational and Theoretical Chemistry, 16 June 2016. DOI: 10.1016/j.comptc.2016.06.019en
dc.subjectNitrogen fixationen
dc.subjectDissociative adsorptionen
dc.subjectTransition stateen
dc.subjectActivation barrieren
dc.titleAdsorption and dissociation of dinitrogen on transition metal (Ta, W and Re) doped MgO surfaceen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalComputational and Theoretical Chemistryen
dc.eprint.versionPost-printen
dc.contributor.institutionUnit of Physical Science, Nepal Academy of Science and Technology (NAST), Khumaltar, Lalitpur, Nepalen
dc.contributor.institutionDepartment of Physics and Astronomy, Box-516, Uppsala University, 75120, Uppsala, Swedenen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorVovusha, Hakkimen
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