Sensing behavior of pure and Ni-doped BC3 to chlorine trifluoride: A computational survey
Cao Y. Farouk N. Issakhov A. Anqi A.E. Ebadi A.G.
April 2022Elsevier Ltd
Journal of Physics and Chemistry of Solids
2022#163
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.
BC3 nanosheet , Chlorine trifluoride , Density functional theory , Nanosheet , Sensor
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School of Mechatronic Engineering, Xian Technological University, Xian, 710021, China
Mechanical Engineering Department, College of Engineering, Prince Sattam Bin Abdulaziz University, Alkharj, 16273, Saudi Arabia
Mechanical Engineering Department, Faculty of Engineering, Red Sea University Port Sudan, Sudan
Department of Mathematical and Computer Modelling, Al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
Department of Mathematics and Cybernetics, Kazakh British Technical University, Almaty, 050000, Kazakhstan
Department of Mechanical Engineering, College of Engineering, King Khalid University, Abha, 61421, Saudi Arabia
Department of Agriculture, Jouybar Branch, Islamic Azad University, Jouybar, Iran
School of Mechatronic Engineering
Mechanical Engineering Department
Mechanical Engineering Department
Department of Mathematical and Computer Modelling
Department of Mathematics and Cybernetics
Department of Mechanical Engineering
Department of Agriculture
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