TY - JOUR
T1 - First principles study of gas molecules adsorption on monolayered β-SnSe
AU - Liu, Tianhan
AU - Qin, Hongbo
AU - Yang, Daoguo
AU - Zhang, Guoqi
PY - 2019/6/1
Y1 - 2019/6/1
N2 - 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, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules.
AB - 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, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules.
KW - Adsorption behavior
KW - First principles
KW - Gas molecules
KW - Gas sensor
KW - β-SnSe
UR - http://www.scopus.com/inward/record.url?scp=85069775586&partnerID=8YFLogxK
U2 - 10.3390/COATINGS9060390
DO - 10.3390/COATINGS9060390
M3 - Article
AN - SCOPUS:85069775586
SN - 2079-6412
VL - 9
SP - 1
EP - 9
JO - Coatings
JF - Coatings
IS - 6
M1 - 390
ER -