Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation

Abstract

ABSTRACT This research performs density functional theory/QTAIM calculations at the B3LYP/6-31G (d,p) and MPW1PW91/6-31G (d,p) levels to assess the interactions of chloropicrin with B12N12 fullerene-like nanocages, as well as Al and Ga doped B12N12 nanocages. The maximum adsorption energy in the B3LYP method is −110.95 kJ/mole (−91.98 kJ/mole BSSE corrected), whereas, in the MPW1PW91 method, the energy is −113.59 kJ/mole (−96.60 kJ/mole BSSE corrected), indicating that these interactions are chemisorption types. Because of the chemical interaction of the stated molecules, our analysis reveals that Al and Ga doped B12N12 has higher adsorption energy, higher charge transfer rate and a short bond gap towards adsorbate molecules, concerning pristine B12N12. The density of states (DOSs) and frontier molecular orbital (FMO) analysis revealed that a different orbital hybridisation occurs during chloropicrin adsorption, suggesting that B12N12, as well as Al and Ga doped B12N12, could be utilised as an excellent chloropicrin gas adsorbent.