Density functional theory calculations were carried out to analyze the performance of single-walled boron nitride nanotubes (BNNT) doped with Ni, Pd, and Pt as a sensor of CO2 and NH3. Binding energies, equilibrium distances, charge transference, and molecular orbitals, as well as the density of states, are used to study the adsorption mechanism of the gas species on the surface of the nanotube. Our results suggest a considerable rise in the adsorption potential of BNNTs when the doping scheme is employed, as compared with adsorption in pristine nanotubes. Ni-doped nanotubes are observed to be the best candidates for adsorption of both carbon dioxide and ammonia. Graphical Abstract Molecular orbitals distribution for CO2 adsorption on a Boron Nitride Nanotube.
Keywords: Ammonia; BNNT; Carbon dioxide; Gas adsorption; Transition metal doping.