O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study

Adsorption of SO2 and O-3 molecules on pristine boron nitride (B12N12) and Ni-decorated B12N12 nano cages has been systemically investigated through density functional theory (DFT) methods. Adsorption energies (thermodynamics), bond distances, charge analysis, dipole moments, orbital analysis and density of states are calculated by van der Waals DFT method (MPW1PW91) functional. The adsorption energies of O-3 and SO2 on pristine B12N12 are about -143.8 and -14.0 kJ mol(-1), respectively. The interaction energies of O-3 and SO2 with pristine B12N12 are indicative of chemisorption and physisorption, respectively. Ni-decorated B12N12 (Ni@BN) enhances adsorption of both O-3 and SO2 species. The interaction energies for adsorption of SO2 are about 166 and 277 kJ mol(-1) whereas the corresponding energies for O-3 are -362 and -396 kJ mol(-1) for configuration A and B, respectively. These observations show that functionalized B12N12 are highly sensitive toward SO2 and O-3 molecules. (C) 2017 Elsevier Masson SAS. All rights reserved.