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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-11-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-024-77659-1 |
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