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- W4200400030 endingPage "106334" @default.
- W4200400030 startingPage "106334" @default.
- W4200400030 abstract "Covalent triazine framework (CTF-0) is explored as electrochemical sensor against chemical warfare agents (diphosgene, phosgene oxime) and industrial pollutants (HCN, H2S, NH3). The selectivity, sensitivity, and the adsorption properties of CTF-0 for selected analytes are investigated through symmetry perturbation theory (SAPT0), non-covalent interaction (NCI), and quantum theory of atom in molecule (QTAIM) analyses. The results indicated that all the analytes are weakly physiosorbed on the surface of CTF-0. The adsorption of analytes on CTF-0 follows the trend: [email protected] > [email protected] > [email protected] > H2[email protected] > NH3@CTF-0. Electronic properties of selected [email protected] complexes are evaluated through EDD, NBO, FMO and DOS analysis. Appreciable charge transfer is observed from surface to analytes, except for [email protected] complex where charge is transferred from analyte to surface. The highest interaction energy is observed for [email protected] (−11.19 kcal/mol), which is consistent with the results of SAPT0 and EDD analysis. FMO results revealed that the highest decrease in EH-L gap is observed for H2[email protected] Overall, results indicate that, among all five analytes, CTF-0 surface is more sensitive towards H2S." @default.
- W4200400030 created "2021-12-31" @default.
- W4200400030 creator A5023429550 @default.
- W4200400030 creator A5029978213 @default.
- W4200400030 creator A5040582281 @default.
- W4200400030 date "2022-03-01" @default.
- W4200400030 modified "2023-10-16" @default.
- W4200400030 title "Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants" @default.
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- W4200400030 doi "https://doi.org/10.1016/j.mssp.2021.106334" @default.
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