Carbonyl fluoride gas adsorption and detection by the pristine and Ni-doped inorganic boron nitride nanoclusters

Density functional theory calculations were performed for investigating the effect of doping the Ni atom on the sensing capability of a B24N24 nanocluster ((BN)24) in detecting the carbonyl fluoride (CF) gas. We predicted that the interaction of pristine (BN)24 with CF was a physisorption, and the sensing response (SR) of (BN)24 was 5.1. The adsorption energy of CF changed from-4.9 to-21.4 kcal/mol after doping the Ni atom. Also, the corresponding SR increased significantly to 77.8, indicating that the Ni transition metal significantly increased the sensitivity of the nanocluster. It was shown that the Ni@(BN)24 may selectively detect the CF gas among O2, CF4, SiF4, C2F6, and HF gases. Our theoretical results further supported the fact that the metal@BN nano-structures have practical applications.