Abstract
M06-2X, B97D, and B3LYP were exploited as density functionals for scrutinizing the impact of Ga-, Ag-, and Pt-decoration upon the capability of an aluminum nitride nano-tube (AlN-NT) in the detection of the chloroform (CHCl3). The interaction of the pristine AlN-NT with CHCl3 was a physisorption, and the sensing response (SR) of the AlN-NT was roughly 4.9. The energy of adsorption of CHCl3 changed from −6.0 to −22.9, −23.6, and −24.2 kcal/mol following the decoration of Ga, Ag, and Pt in the AlN-NT, respectively. Additionally, the related SR increased significantly to 16.6, 36.6, and 77.8. This indicated that the sensitivity of the AlN-NT decorated with atoms increased by increasing the atomic number of these atoms. Hence, Pt-decoration boosted the sensitivity of the AlN-NT to CHCl3 more in contrast with Ga- and Ag-decoration. There was a negligible decrease in the SR of the Ga-, Ag- and Pt-decorated AlN-NT in the H2O solvent.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
