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

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.