DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases

DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases

Abstract In this study, we investigate the adsorption of harmful gases - CO, NO, NO2, SO2, and O3 molecules - on a B2N monolayer using periodic density functional theory. The adsorption energy values for the CO/B2N, NO/B2N, NO2/B2N, SO2/B2N, and O3/B2N complexes are determined to be -1.96, -1.39, -1...

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Bibliographic Details
Main Authors: Rezvan Rahimi, Mohammad Solimannejad, Ashkan Horri
Format: Article
Language:English
Published: Nature Portfolio 2024-11-01
Series:Scientific Reports
Subjects:
Modeling and simulation
B2N monolayer
Sensor
Electronic transport properties
Online Access:https://doi.org/10.1038/s41598-024-77659-1
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https://doi.org/10.1038/s41598-024-77659-1

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