OsO4 detection by a Ni-decorated boron nitride nanocluster: a density functional theory study

In this research study, the ability of a boron nitride nanocluster (hereafter B₂₄N₂₄ NC) to detect osmium tetroxide (hereafter OT) after the decoration of Ni into the B₂₄N₂₄ is investigated through the density functionals B3LYP, M06-2X and B97D. The results revealed that the interaction of the pure B₂₄N₂₄ was a physical adhesion or adsorption and the sensing response (SR) of B₂₄N₂₄ is approximately 5.2. The adsorption energy of OT becomes more negative by changing from −5.0 to −20.9 kcal mol⁻¹ after the decoration of the Ni metal on the surface of B₂₄N₂₄, which also leads to a noticeable increase in the corresponding SR to 76.2, indicating that the sensitivity of Ni-decorated B₂₄N₂₄ (Ni@B₂₄N₂₄) is increased. Based on energy decomposition analysis, the nature of the interaction between OT and Ni@B₂₄N₂₄ is mostly an electrostatic cation–lone pair interaction. The theoretically obtained results further confirmed that Ni@BN-based nanostructures can be used for practical purposes.