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195980

Adsorption of gas molecules on (BN) Monolayer as potential SO, SO2 NO, and NO2 gases sensor: A DFT study

Article

Last updated: 01 Jan 2025

Subjects

-

Tags

Physical chemistry

Abstract

To explore the sensitive characteristics of gas molecules (SO, SO2, NO, NO2) on a Boron Nitride(BN) monolayer and Aluminum(Al) -doped Boron Nitride(BN) monolayer, the B3PLYP functional and 6-311G (d, p) basis set computations were utilized, Gaussian 09 and Nanotube Modeller (2018) programs utilized. Significantly, these gases contribute to the degradation of the environment. From three options of monolayer : the center of the ring, nitrogen atom, and bridge(B-N) , adsorption energy, distance, and charge transfer factors allowed us to choose the best location for adsorption. Various gas molecules (SO, SO2, NO, and NO2) have had chemical adsorptions on a Boron Nitride (BN) monolayer and Aluminum(Al)-doped Boron Nitride (BN) monolayer. There is no physical adsorption of NO gas in bridge(B-N) , NO2 in nitrogen atom for BN monolayer, and NO2 gas in Bridge for Aluminum(Al) -doped Boron Nitride(BN) monolayer. The findings of this work further show that following adsorption, there is a large amount of charge transfer between gas molecules and a Boron Nitride(BN) monolayer and an Aluminum(Al) -doped Boron Nitride(BN) monolayer, with the exception of one location where the adsorption energy is weak and the charge transfer is weak (NO gas /pristine Boron Nitride(BN). This means that a Boron Nitride(BN) monolayer and an Aluminum(Al)/doped Boron Nitride(BN) monolayer are more vulnerable to SO, SO2, NO, and NO2 adsorption than pristine and doped graphene, and that gas adsorption on the Aluminum(Al)/doped Boron Nitride(BN) monolayers is stronger to other gases. Furthermore, small gas molecule adsorption clearly modifies the band - gap and work function of a Boron Nitride(BN) and Aluminum(Al) -doped Boron Nitride(BN) monolayer to variable degrees. Our study will give theoretical guidance for practical implementations.

DOI

10.21608/ejchem.2021.92587.4380

Keywords

Boron Nitride(BN), Aluminum(Al)/doped BN monolayer gas adsorption, DFT, HOMO, LUMO

Authors

First Name

Zahraa

Last Name

Gateaa

MiddleName

abbas

Affiliation

Department of Physics, Faculty of Science, University of Kufa, Al-Najf, Iraq

Email

zahraa.abbas.gateaa25@gmail.com

City

-

Orcid

-

First Name

Abbas

Last Name

Abo Nasria

MiddleName

-

Affiliation

Department of Physics, Faculty of Science, University of Kufa, Al-Najf, Iraq

Email

abbas.abonasiriya@uokufa.edu.iq

City

najaf

Orcid

-

First Name

Ali

Last Name

Abojassim

MiddleName

Abid

Affiliation

University of Kufa, Faculty of Science, Physics Department

Email

ali.alhameedawi@uokufa.edu.iq

City

Kufa

Orcid

0000-0001-5950-5220

Volume

65

Article Issue

3

Related Issue

29682

Issue Date

2022-03-01

Receive Date

2021-08-24

Publish Date

2022-03-01

Page Start

363

Page End

374

Print ISSN

0449-2285

Online ISSN

2357-0245

Link

https://ejchem.journals.ekb.eg/article_195980.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=195980

Order

34

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

Adsorption of gas molecules on (BN) Monolayer as potential SO, SO2 NO, and NO2 gases sensor: A DFT study

Details

Type

Article

Created At

22 Jan 2023