Theoretical screening into urea-based receptor as a promising toxic gas sensor upon SO2, NH3 and H2S
The adsorption of toxic gases such as NH3, SO2, H2S, on 1,3 bis (4-nitrophenyl) urea (BNPU) was investigated via the M062X/6–311++ g (d, p) level of theory to evaluate the utility of BNPU-based gas sensors. For each gas molecule, the most stable configuration was determined and the adsorption energi...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-06-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S266702242300275X |