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. [ABSTRACT FROM AUTHOR]