Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study

This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad), and thermodynamic equilibrium constants (Kth) revealed the adsorption process is experimentally feasible, spontaneous, exothermic and Irreversible. The highly negative adsorption energy values and bond lengths between B12N12 and trinitroanisole indicated the interaction between the adsorbate and the adsorbent is a chemisorption process and the NBO results also confirmed covalent bonds are formed between trinitroanisole and the adsorbent in all of the evaluated conformers. The N-O and C-N bond lengths and the density values showed that trinitroanisole complexes with boron nitride cage have higher explosive velocity and detonation pressure than the pure trinitroanisole without B12N12. The frontier molecular orbital parameters such as bandgap, chemical hardness, electrophilicity, chemical potential, and charge capacity were also studied and the findings proved B12N12 is an excellent sensing material for fabricating novel electrochemical and thermal sensors for detection of trinitroanisole. All of the performed computations in this study were done in very similar situations to the real operational conditions such as considering water as the solvent and checking the effect of temperature on the adsorption efficiency. In addition, all of the calculations were done using the DFT method and B3LYP/6-31G(d) level of theory which its results are usually inadmissible following the experimental findings.