The Cd-decorated AlN nanotube as a potential chemical sensor for chloropicrin: DFT studies

Mustafa M. Kadhim,Zainab Talib Abed,Rusal Rayid,Sallah Ahmed Abdullaha,Ali Majdi,Ahmed Mahdi Rheima,Safa K. Hachim

Computational and Theoretical Chemistry（2023）

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摘要

•Cd metal effect is studied on an AlN nanotube (AlN-NT) sensing performance.•The intrinsic AlN-NT interaction with the chloropicrin is physisorption.•The pristine AlN-NT sensing response is about 6.9.•Cd-decorating much increases the sensitivity of AlN-NT toward chloropicrin.•Cd-decorated AlN-NT selectively detects the chloropicrin among different gases.

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关键词

AlN nanotube,Density functional theory,Electronic properties,Chloropicrin,Sensor

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