Theoretical studies on the adsorption of small molecules on Pt-doped BN nanotubes

The adsorption of a series of small gaseous molecules (O2, CO2, C2H4, C2H2, H2O, NH3) on the metal center in Pt-doped (5, 5) armchair single-wall BN nanotubes (BNNTs) has been explored within density functional theory. For all these gases studied, the overall process of adsorption was found to be exothermic, where the affinity correlates with the nature of the molecule adsorbed. Charge transfer is an important factor in changing the conductivity of analyte-substrate system. The two kinds of Pt-doped BNNTs exhibit different sensitivity and selectivity to gas molecules. The electronic structure of these materials is strongly influenced by the presence of gases, hence, application of Pt-doped single-wall BNNTs as gas sensors was proposed to motivate experimental trial.