Mohamed J. Saadh, Ameer H. Al-Rubaye, Shahad N. Thabit, Mustafa Fahem Albaghdadi, Wesam Abed AL Hassan Alhaidry, Ahmed Elawady, Alaa A. Omran, Rahadian Zainul
This research used a method called DFT to study how CH3Br, CH3Cl, and CH3F halomethanes stick to boron carbide (BC3) nanosheets, with and without gallium and aluminum doping. Geometric optimisation was conducted for all structures using the B3LYP/6-311 + G (d) method. Furthermore, three different methods were employed to calculate the energy: M06-2X, ωB97X-D3, and CAM-B3LYP/6-311 + G(d). NBO and the QTAIM analysis was conducted to evaluate the WBI, partial natural charge, and donor–acceptor interactions within the molecules. The adsorption energy results showed that adding gallium to BC3 made it best at adsorbing stuff, while BC3 without any additives absorbed the least. However, CH3Cl stuck best to the aluminum-doped BC3 and least to the plain BC3 because it had less energy holding onto it. Also, CH3Br stuck to the nanosheet surfaces the most, while CH3Cl stuck the least. BC3(Ga)NS was discovered to be better at detecting halomethanes than BC3(Al)NS and BC3NS. Also, when the halomethanes were absorbed, the doped nanosheets experienced big changes in their electronic behaviour. The energy gaps for BC3NS, BC3(Al)NS, and BC3(Ga)NS were found to be 3.5%, 15.2%, and 13.6%, respectively. Gallium and aluminum mixed with BC3 seem good for making new sensors to detect halomethanes. © 2024 Informa UK Limited, trading as Taylor & Francis Group.
Faculty of Pharmacy, Middle East University, Amman, Jordan; Department of Petroleum Engineering, Al-Kitab University, Altun Kupri, Iraq; Department of Basic Science, College of Dentistry, University of Anbar, Ramadi, Iraq; Information Technology Unit, Al-Mustaqbal University, Babylon, Iraq; College of Technical Engineering, National University of Science and Technology, Nasiriyah, Iraq; College of Technical Engineering, The Islamic University, Najaf, Iraq; Department of engineering, AL-Nisour University College, Baghdad, Iraq; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia
