Photo-Induced Electron Transfer Process on Pristine and Sc-Substituted B12N12 Nanocage as H2S Chemosensor: A Fully DFT and TD-DFT Study

In this study, B12N12 nanocage sensor function for H2S absorption was examined theoretically. For this purpose, the interaction between B12N12 nanocage with H2S gas in both ground and excited states have been investigated by DFT and TD-DFT methods. Interaction between nanocage with H2S gas in ground state were studied with electron localization function, charge decomposition analysis and natural bond orbitals. TD-DFT calculations for B12N12 cage and Sc-substituted cage suggest that the optical properties of the cage can be improved by Sc-substitution. Survey the absorption uv spectrum of Sc@(BN)(12) after gas absorption showed this substituted nanocage is more favorable as an optic sensor. UV-Vis spectra display new absorption peaks confirming sensing ability of Sc-substituted B12N12 for detection of H2S molecule. Subsequently in viewpoint of absorption, charge transfer mechanism via the photo-induced electron transfer process was investigated. Also desired nanosensor has short recovery time because adsorption energy of H2S molecule is not too large. So it is expected that Sc-substituted B12N12 nanocage acts as new potential nanosensor to detect toxic H2S molecule.