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- W4311146100 abstract "The density functional theory computations were performed in order to investigate the impact of Cd-decoration upon the capability of an AlN nanotube (AlN-NT) in in detecting chloropicrin (CP). The interaction between the pure AlN-NT and CP was weak, with a sensing response (SR) of around 6.9. After the Cd atom was decorated onto the surface of AlN-NT, an increase was observed in the adsorption energy of CP from −6.0 to –22.4 kcal/mol. Following the Cd-decoration, a substantial rise was also observed in the SR to 82.5. The recovery time (RT) when CP was desorbed from the surface of [email protected] at 298 K was 21.0 s. This suggested the possibility of using [email protected] as a suitable CP sensor with high sensitiveness and a short RT. It was demonstrated that the [email protected] was capable of selectively detecting CP among HCN, toluene, acetone, ethanol, and formaldehyde vapors." @default.
- W4311146100 created "2022-12-23" @default.
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- W4311146100 date "2023-02-01" @default.
- W4311146100 modified "2023-10-18" @default.
- W4311146100 title "The Cd-decorated AlN nanotube as a potential chemical sensor for chloropicrin: DFT studies" @default.
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- W4311146100 doi "https://doi.org/10.1016/j.comptc.2022.113982" @default.
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