Interaction of different types of nanocages (Al12N12, Al12P12, B12N12, Be12O12, Mg12O12, Si12C12 and C24) with HCN and ClCN: DFT,TD-DFT,QTAIM, and NBO calculations |
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Authors: | Hossein Farrokhpour Shirin Vakili Sohroforouzani |
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Institution: | 1. Department of Chemistry, Isfahan University of Technology, Isfahan, Iranfarrokhphossein@gmail.comh-farrokh@cc.iut.ac.ir https://orcid.org/0000-0002-3925-7394;4. Department of Chemistry, Isfahan University of Technology, Isfahan, Iran |
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Abstract: | In this work, the ability of different types of nanocages including Al12N12, Al12P12, Be12O12, B12N12, Si12C12, Mg12O12 and C24 for the adsorption and detection of poisonous gases HCN and ClCN has been investigated, theoretically using the D3 dispersion corrected density functional theory (DFT-D3). The absorption spectra of HCN–nanocage and ClCN–nanocage complexes were calculated by the time-dependent density functional theory (TD-DFT) and compared with the calculated absorption spectrum of isolated nanocage to investigate the ability of nanocage for sensing of HCN and ClCN gases. It was found that the strongest interaction between HCN (ClCN) molecule and nanocage takes place when the molecule is adsorbed via its N atom on the surface of nanocage except for C24. Also, it was shown that the Al12N12 is the best adsorbent for HCN and ClCN gases among the selected nanocages and Si12C12 is the best sensor for the detection of these gases using the electroconductivity and absorption spectroscopy techniques. |
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Keywords: | HCN ClCN adsorption sensing nanocage |
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