Abstract
Density functional theory was used to study the adsorption behavior of ibuprofen (IBP) on an aluminum nitride (AlN) nanocage. The adsorption energy of IBP on the AlN surface was calculated to be about −29.43 kcal/mol in the most stable complex. Furthermore, the IBP concentration effect was examined on the adsorption behavior. We found that the IBP molecule adsorbed on the AlN nanocage through an electrostatic mechanism. Moreover, after IBP adsorption, the AlN HOMO-LUMO gap decreased significantly from 3.99 to 2.84 eV, and the work function value of AlN-IBP complex became smaller (by about 14.5%) compared to that of the pristine AlN nanocage. Thus, AlN might be an electronic or a work function-type sensor for IBP detection. Based on the polarizable continuum model calculations, the AlN-IBP complex in water medium was more stable compared to the gas phase. Our findings also revealed that the AlN nanocage would selectively identify the IBP molecule in the presence of environmental pollutants.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.