Abstract
• Ni metal doping effect is studied on a B 24 N 24 nanocluster sensing performance. • The intrinsic B 24 N 24 interaction with the carbonyl fluoride is physisorption. • The pristine BNNT sensing response is about 5.1. • Ni-doping increases the sensitivity of B 24 N 24 toward carbonyl fluoride. Density functional theory calculations were performed for investigating the effect of doping the Ni atom on the sensing capability of a B 24 N 24 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 O 2 , CF 4 , SiF 4 , C 2 F 6 , and HF gases. Our theoretical results further supported the fact that the metal@BN nano-structures have practical applications.
Published Version
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