Sensing behavior of pure and Ni-doped BC3 to chlorine trifluoride: A computational survey

Abstract

The adsorption of chlorine trifluoride (ClF3) was explored onto pure and Ni-doped graphene-like boron-carbide (BC3) nanosheets through density functional theory (DFT) computations. As ClF3 approaches the pure BC3 nanosheet, its adsorption releases 4.2–5.9 kcal/mol of energy, indicating a weak adsorption. Also, the electronic properties of the nanosheet do not change significantly. However, Ni-doping improves the performance of the BC3 nanosheet and makes it more reactive and sensitive to ClF3. Our standard Gibbs free energy of formation calculations indicated that replacing a B atom in the structure of the BC3 nanosheet with a Ni atom is more favorable than replacing a C atom. The electronic analysis indicated that the adsorption of ClF3 reduces the HOMO-LUMO energy gap of the Ni-doped BC3 nanosheet from 2.16 to 1.36 eV (∼−37.0%), which shows that the electrical conductivity of the nanosheet has increased. Thus, the Ni-doped BC3 nanosheet can generate electrical signals when the ClF3 molecules approach, which shows that this nanosheet is a promising sensor. The recovery time for the Ni-doped BC3 nanosheet was computed to be 5.4 s, representing a short recovery time.