Insight into the chemical tailoring of nanotube and its metal-doped derivatives for fuel oil desulfurization: First-principles studies

Abstract

Research proves that dibenzothiophene (DBT) is a contaminant which is a challenge in the petroleum industry, human health, and water pollution. It is imperative to proffer a solution to mitigate the existence of polluted compounds such as DBT, hence, Aluminium nitride nanotube (AlNNT) was modified with transition metals such as Iridium (Ir), Osmium (Os), Platinum (Pt), and Rhenium (Re) to ascertain possible sensitivity and adsorption strength against DBT. This study was achieved via the computational density functional theory (DFT) method, calculated PBE0-D3/def2svp level of theory. From the findings, Re@AlNNT (−0.735 eV), Pt@AlNNT (−1.287 eV), Os@AlNNT (−1.283 eV), and Ir@AlNNT (−1.340 eV) show a weak and moderate chemisorption characterization toward DBT interaction. The electronic study via the HOMO-LUMO relationship also shows a change in the energy gap of the modified AlNNT after interacting with DBT. In the pure state, AlNNT possesses an energy of 5.130 eV but after modification; Ir@AlNNT (3.071 eV), Os@AlNNT (2.223 eV), Pt@AlNNT (2.400 eV), and Re@AlNNT (5.932 eV) was observed, while 3.165 eV, 2.770 eV, 2.654 eV, and 2.359 eV values were seen after DBT interaction respectively. The examined nanotube could be a good agent in the development of DBT sensor materials.