Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study

Abstract

In this work, density functional theory (DFT) calculations at the M06-2X/6-31+G* level are performed to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N)molecules onto pristine as well as Al- and Ga-doped B12N12 nanocages. We study the effect of Al- and Ga-doped on the sensing properties of B12N12 nanocages. We investigated several doping and adsorption possibilities. This study illustrates the electrical behavior which has been gainded from the B12N12, Al- and Ga-doped B12N12 nanocages upon the COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules adsorption. The structural stability was based on the minimum energy and non-complex vibrational frequencies. The results represents that large forces of attraction in B12N12-NH3, AlB11N12-NH3 and GaB11N12-NH3 complexes with values of -1.54, -2.32 and -2.34 eV are compared to mentioned other configurations. Calculations unfold that the Al-doping B12N12 can significantly imprive both the adsorption energy and electronic properties of nanocage to NH3. For all configurations, the geometry optimizations, adsorption energy, energy gaps, NBO charge transfer, dipole moments, are computed. The computed DOS elucidates that a strong orbital hybridization occur between CO2, CO, H2O, NH3, pristine, Al- and Ga-doped B12N12 nanocages in adsorption process. Finally, the Al-doped B12N12 is awaited to be a potential novel sensor for indicating the presence COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules.

Keywords

• density functional theory (dft)
• nbo
• m06-2x