Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide

Usama S. Altimari; Rosario Mireya Romero Parra; Ngakan Ketut Acwin; Ali Majdi; Mustafa M. Kadhim; Taif Alawsi; Wanich Suksatan; Fatemeh Ahmadi Peyghan

doi:10.1016/j.comptc.2022.113805

Computational study of the effect of Fe-doping on the sensing characteristics of BC₃ nano-sheet toward sulfur trioxide

Usama S. Altimari, Rosario Mireya Romero Parra, Ngakan Ketut Acwin, Ali Majdi, Mustafa M. Kadhim, Taif Alawsi, Wanich Suksatan, Fatemeh Ahmadi Peyghan

Faculty of Humanities

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

6 Scopus citations

Abstract

Density functional theory (DFT) calculations were undertaken to investigate the effect of Fe-doping on the capability of a graphene-like BC₃ nano-sheet (Fe@BC₃NS) in detecting the gas SO₃. The interaction of the pure BC₃NS with SO₃ was a physisorption, showing that it could not be used as a sensor. However, there was a considerable increase in the sensitivity and reactivity of the BC₃NS after Fe was replaced with B. The adsorption energy of SO₃ increased from 7.9 to 23.3 kcal/mol after doping Fe into the surface of the BC₃NS. Moreover, there was a reduction in the energy gap of Fe@BC₃NS (∼-38.9%) after SO₃ was adsorbed, which increased the electrical conductivity to a great extent. Therefore, we found that Fe-doping increased the sensitivity of the BC₃NS to SO₃ with a short recovery time of 9.5 s at room temperature. Our theoretical results further supported the fact that metal@BC₃ nano-structures have widespread practical applications.

Original language	American English
Article number	113805
Journal	Computational and Theoretical Chemistry
Volume	1215
DOIs	https://doi.org/10.1016/j.comptc.2022.113805
State	Published - Sep 2022

Bibliographical note

Publisher Copyright:
© 2022

Keywords

Density functional theory
Graphene-like BC
Nano-sheet
Sensor
Sulfur trioxide

Access to Document

10.1016/j.comptc.2022.113805

Cite this

@article{7a3b4685145545d099464c619ebd6875,

title = "Computational study of the effect of Fe-doping on the sensing characteristics of BC3 nano-sheet toward sulfur trioxide",

abstract = "Density functional theory (DFT) calculations were undertaken to investigate the effect of Fe-doping on the capability of a graphene-like BC3 nano-sheet (Fe@BC3NS) in detecting the gas SO3. The interaction of the pure BC3NS with SO3 was a physisorption, showing that it could not be used as a sensor. However, there was a considerable increase in the sensitivity and reactivity of the BC3NS after Fe was replaced with B. The adsorption energy of SO3 increased from 7.9 to 23.3 kcal/mol after doping Fe into the surface of the BC3NS. Moreover, there was a reduction in the energy gap of Fe@BC3NS (∼-38.9%) after SO3 was adsorbed, which increased the electrical conductivity to a great extent. Therefore, we found that Fe-doping increased the sensitivity of the BC3NS to SO3 with a short recovery time of 9.5 s at room temperature. Our theoretical results further supported the fact that metal@BC3 nano-structures have widespread practical applications.",

keywords = "Density functional theory, Graphene-like BC, Nano-sheet, Sensor, Sulfur trioxide",

author = "Altimari, {Usama S.} and {Mireya Romero Parra}, Rosario and {Ketut Acwin}, Ngakan and Ali Majdi and Kadhim, {Mustafa M.} and Taif Alawsi and Wanich Suksatan and {Ahmadi Peyghan}, Fatemeh",

note = "Publisher Copyright: {\textcopyright} 2022",

year = "2022",

month = sep,

doi = "10.1016/j.comptc.2022.113805",

language = "American English",

volume = "1215",

journal = "Computational and Theoretical Chemistry",

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AU - Altimari, Usama S.

AU - Mireya Romero Parra, Rosario

AU - Ketut Acwin, Ngakan

AU - Majdi, Ali

AU - Kadhim, Mustafa M.

AU - Alawsi, Taif

AU - Suksatan, Wanich

AU - Ahmadi Peyghan, Fatemeh

PY - 2022/9

Y1 - 2022/9

N2 - Density functional theory (DFT) calculations were undertaken to investigate the effect of Fe-doping on the capability of a graphene-like BC3 nano-sheet (Fe@BC3NS) in detecting the gas SO3. The interaction of the pure BC3NS with SO3 was a physisorption, showing that it could not be used as a sensor. However, there was a considerable increase in the sensitivity and reactivity of the BC3NS after Fe was replaced with B. The adsorption energy of SO3 increased from 7.9 to 23.3 kcal/mol after doping Fe into the surface of the BC3NS. Moreover, there was a reduction in the energy gap of Fe@BC3NS (∼-38.9%) after SO3 was adsorbed, which increased the electrical conductivity to a great extent. Therefore, we found that Fe-doping increased the sensitivity of the BC3NS to SO3 with a short recovery time of 9.5 s at room temperature. Our theoretical results further supported the fact that metal@BC3 nano-structures have widespread practical applications.

AB - Density functional theory (DFT) calculations were undertaken to investigate the effect of Fe-doping on the capability of a graphene-like BC3 nano-sheet (Fe@BC3NS) in detecting the gas SO3. The interaction of the pure BC3NS with SO3 was a physisorption, showing that it could not be used as a sensor. However, there was a considerable increase in the sensitivity and reactivity of the BC3NS after Fe was replaced with B. The adsorption energy of SO3 increased from 7.9 to 23.3 kcal/mol after doping Fe into the surface of the BC3NS. Moreover, there was a reduction in the energy gap of Fe@BC3NS (∼-38.9%) after SO3 was adsorbed, which increased the electrical conductivity to a great extent. Therefore, we found that Fe-doping increased the sensitivity of the BC3NS to SO3 with a short recovery time of 9.5 s at room temperature. Our theoretical results further supported the fact that metal@BC3 nano-structures have widespread practical applications.

KW - Density functional theory

KW - Graphene-like BC

KW - Nano-sheet

KW - Sensor

KW - Sulfur trioxide

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