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

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.

KEYWORDS:

• Chloropicrin
• chemisorption
• nanocage
• gas sensor
• DFT
• QTAIM

Acknowledgements

We would like to express our gratitude to the Department of Physics, Computational Condensed Matter Physics Laboratory, Jahangirnagar University, Dhaka, Bangladesh, for providing software assistance. We would like to express our gratitude to the Jashore University of Science and Technology (JUST) for allowing us to perform optimisation tasks in the Faculty of Science, Department of Physics.

Disclosure statement

No potential conflict of interest was reported by the author(s).