Ibuprofen adsorption and detection of pristine, Fe-, Ni-, and Pt-doped boron nitride nanotubes: A DFT investigation.

The main challenge has been focused on ibuprofen drug detection and adsorption of boron nitride nanotube (BNNT) doping with transition metal (TM = Fe, Ni, and Pt) atoms using the density functional theory calculation in gas and water phases. The geometrical structures, adsorption energies, solvation energies, and electronic properties were examined. The optimized geometries show that the ibuprofen molecule oriented itself at different bond distances and angles with respect to BNNT surface.