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

Manoj Kumar Yadav; Hakkim Vovusha; Biplab Sanyal

doi:10.1016/j.comptc.2016.06.019

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

Manoj Kumar Yadav, Hakkim Vovusha, Biplab Sanyal

Physical Sciences and Engineering

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English (US)
Pages (from-to)	165-170
Number of pages	6
Journal	Computational and Theoretical Chemistry
Volume	1090
DOIs	https://doi.org/10.1016/j.comptc.2016.06.019
State	Published - Jun 21 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: BS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.

ASJC Scopus subject areas

Condensed Matter Physics
Physical and Theoretical Chemistry
Biochemistry

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10.1016/j.comptc.2016.06.019

https://repository.kaust.edu.sa/bitstream/10754/614391/1/1-s2.0-S2210271X16302250-main.pdf

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

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.",

author = "Yadav, {Manoj Kumar} and Hakkim Vovusha and Biplab Sanyal",

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AU - Yadav, Manoj Kumar

AU - Vovusha, Hakkim

AU - Sanyal, Biplab

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: BS acknowledges Swedish National Infrastructure for Computing (SNIC) for the allocation of super- computing time.

PY - 2016/6/21

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N2 - 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.

AB - 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.

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JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

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

Abstract

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