First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe

For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO<sub>2</sub>, CH<sub>2</sub>O, O<sub>2</sub>, NO<sub>2</sub>, and SO<sub>2</sub> on...

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Main Authors: Tianhan Liu, Hongbo Qin, Daoguo Yang, Guoqi Zhang
Format: Article
Language:English
Published: MDPI AG 2019-06-01
Series:Coatings
Subjects:
β-SnSe
first principles
gas sensor
gas molecules
adsorption behavior
Online Access:https://www.mdpi.com/2079-6412/9/6/390
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spelling doaj-b9cd3a1bf52b4377b44502a9ee1210ea2020-11-25T01:10:29ZengMDPI AGCoatings2079-64122019-06-019639010.3390/coatings9060390coatings9060390First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSeTianhan Liu0Hongbo Qin1Daoguo Yang2Guoqi Zhang3School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaSchool of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaSchool of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaSchool of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, ChinaFor the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO<sub>2</sub>, CH<sub>2</sub>O, O<sub>2</sub>, NO<sub>2</sub>, and SO<sub>2</sub> on the surface of monolayered tin selenium in &#946; phase (&#946;-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that &#946;-SnSe sheet presents weak physisorption for CO and CO<sub>2</sub> molecules with small adsorption energy and charge transfers, which show that a &#946;-SnSe sheet is not suitable for sensing CO and CO<sub>2</sub>. The adsorption behavior of CH<sub>2</sub>O molecules adsorbed on a &#946;-SnSe monolayer is stronger than that of CO and CO<sub>2,</sub> revealing that the &#946;-SnSe layer can be applied to detect CH<sub>2</sub>O as physical sensor. Additionally, O<sub>2</sub>, NO<sub>2</sub>, and SO<sub>2</sub> are chemically adsorbed on a &#946;-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that &#946;-SnSe has a potential application in detecting and catalyzing O<sub>2</sub>, NO<sub>2</sub>, and SO<sub>2</sub> molecules.https://www.mdpi.com/2079-6412/9/6/390β-SnSefirst principlesgas sensorgas moleculesadsorption behavior
collection DOAJ
language English
format Article
sources DOAJ
author Tianhan Liu
Hongbo Qin
Daoguo Yang
Guoqi Zhang
spellingShingle Tianhan Liu
Hongbo Qin
Daoguo Yang
Guoqi Zhang
First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
Coatings
β-SnSe
first principles
gas sensor
gas molecules
adsorption behavior
author_facet Tianhan Liu
Hongbo Qin
Daoguo Yang
Guoqi Zhang
author_sort Tianhan Liu
title First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
title_short First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
title_full First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
title_fullStr First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
title_full_unstemmed First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
title_sort first principles study of gas molecules adsorption on monolayered β-snse
publisher MDPI AG
series Coatings
issn 2079-6412
publishDate 2019-06-01
description For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO<sub>2</sub>, CH<sub>2</sub>O, O<sub>2</sub>, NO<sub>2</sub>, and SO<sub>2</sub> on the surface of monolayered tin selenium in &#946; phase (&#946;-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that &#946;-SnSe sheet presents weak physisorption for CO and CO<sub>2</sub> molecules with small adsorption energy and charge transfers, which show that a &#946;-SnSe sheet is not suitable for sensing CO and CO<sub>2</sub>. The adsorption behavior of CH<sub>2</sub>O molecules adsorbed on a &#946;-SnSe monolayer is stronger than that of CO and CO<sub>2,</sub> revealing that the &#946;-SnSe layer can be applied to detect CH<sub>2</sub>O as physical sensor. Additionally, O<sub>2</sub>, NO<sub>2</sub>, and SO<sub>2</sub> are chemically adsorbed on a &#946;-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that &#946;-SnSe has a potential application in detecting and catalyzing O<sub>2</sub>, NO<sub>2</sub>, and SO<sub>2</sub> molecules.
topic β-SnSe
first principles
gas sensor
gas molecules
adsorption behavior
url https://www.mdpi.com/2079-6412/9/6/390
work_keys_str_mv AT tianhanliu firstprinciplesstudyofgasmoleculesadsorptiononmonolayeredbsnse
AT hongboqin firstprinciplesstudyofgasmoleculesadsorptiononmonolayeredbsnse
AT daoguoyang firstprinciplesstudyofgasmoleculesadsorptiononmonolayeredbsnse
AT guoqizhang firstprinciplesstudyofgasmoleculesadsorptiononmonolayeredbsnse
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