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Open AccessArticle

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

1
School of Mechanical and Electronic Engineering, Guilin University of Electronic Technology, Guilin 541004, China
2
EEMCS Faculty, Delft University of Technology, 2628 Delft, The Netherlands
*
Author to whom correspondence should be addressed.
Coatings 2019, 9(6), 390; https://doi.org/10.3390/coatings9060390
Received: 30 April 2019 / Revised: 8 June 2019 / Accepted: 13 June 2019 / Published: 17 June 2019
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. View Full-Text
Keywords: β-SnSe; first principles; gas sensor; gas molecules; adsorption behavior β-SnSe; first principles; gas sensor; gas molecules; adsorption behavior
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MDPI and ACS Style

Liu, T.; Qin, H.; Yang, D.; Zhang, G. First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe. Coatings 2019, 9, 390.

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