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- Title
OsO<sub>4</sub> detection by a Ni-decorated boron nitride nanocluster: a density functional theory study.
- Authors
Yadav, Anupam; Rajab, Wurood J; Alonazi, Wadi B; Al-Dhalimy, Aiman Mohammed Baqir; Shather, A H; Jabbar, Abdullah Hasan; Omran, Alaa A; Hawas, Majli Nema; Elawady, Ahmed
- Abstract
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.
- Publication
Bulletin of Materials Science, 2024, Vol 47, Issue 3, p1
- ISSN
0250-4707
- Publication type
Article
- DOI
10.1007/s12034-024-03247-8