Adsorption of SO2 and NO2 on metal-doped boron nitride nanotubes: A computational study

Abdullah Al-Sunaidi

doi:10.1016/j.comptc.2016.08.001

Adsorption of SO₂ and NO₂ on metal-doped boron nitride nanotubes: A computational study

Abdullah Al-Sunaidi

Department of Physics

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

16 Scopus citations

Abstract

The adsorption of SO₂ and NO₂ on metal-doped boron nitride nanotubes was investigated using density-functional calculations. The results show that the adsorption of SO₂ and NO₂ modifies the band gap energy, causes charge transfer, and induces magnetic moments in the nanotubes. For most of the adsorption configurations studied, the adsorption energies for the N-site doped nanotubes are higher than those for the B-site ones by at least 1.0 eV. Also, there are more stable adsorption configurations for SO₂ in the N-site doped nanotubes. For all dopants, NO₂ adsorption energies in the N-site doped nanotubes are higher than the SO₂ adsorption energies by at least 1.0 eV. NO₂ dissociates into NO and O on the surface of Cu-doped nanotubes forming Cu–O and Cu–ON bonds.

Original language	English
Pages (from-to)	108-113
Number of pages	6
Journal	Computational and Theoretical Chemistry
Volume	1092
DOIs	https://doi.org/10.1016/j.comptc.2016.08.001
State	Published - 15 Sep 2016

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V.

Keywords

Adsorption
Boron-nitride
Density-functional theory
Electronic structure
Nitrogen dioxide
Sulfur dioxide

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1016/j.comptc.2016.08.001

Cite this

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title = "Adsorption of SO2 and NO2 on metal-doped boron nitride nanotubes: A computational study",

abstract = "The adsorption of SO2 and NO2 on metal-doped boron nitride nanotubes was investigated using density-functional calculations. The results show that the adsorption of SO2 and NO2 modifies the band gap energy, causes charge transfer, and induces magnetic moments in the nanotubes. For most of the adsorption configurations studied, the adsorption energies for the N-site doped nanotubes are higher than those for the B-site ones by at least 1.0 eV. Also, there are more stable adsorption configurations for SO2 in the N-site doped nanotubes. For all dopants, NO2 adsorption energies in the N-site doped nanotubes are higher than the SO2 adsorption energies by at least 1.0 eV. NO2 dissociates into NO and O on the surface of Cu-doped nanotubes forming Cu–O and Cu–ON bonds.",

keywords = "Adsorption, Boron-nitride, Density-functional theory, Electronic structure, Nitrogen dioxide, Sulfur dioxide",

author = "Abdullah Al-Sunaidi",

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AB - The adsorption of SO2 and NO2 on metal-doped boron nitride nanotubes was investigated using density-functional calculations. The results show that the adsorption of SO2 and NO2 modifies the band gap energy, causes charge transfer, and induces magnetic moments in the nanotubes. For most of the adsorption configurations studied, the adsorption energies for the N-site doped nanotubes are higher than those for the B-site ones by at least 1.0 eV. Also, there are more stable adsorption configurations for SO2 in the N-site doped nanotubes. For all dopants, NO2 adsorption energies in the N-site doped nanotubes are higher than the SO2 adsorption energies by at least 1.0 eV. NO2 dissociates into NO and O on the surface of Cu-doped nanotubes forming Cu–O and Cu–ON bonds.

KW - Adsorption

KW - Boron-nitride

KW - Density-functional theory

KW - Electronic structure

KW - Nitrogen dioxide

KW - Sulfur dioxide

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