SWCNT as a Model Nanosensor for Associated Petroleum Gas Molecules: Via DFT/B3LYP Investigations

Abstrac

We investigated the adsorption of associated petroleum gas (APG) molecules: methane (CH₄), ethane (C₂H₆), propane (C₃H₈), butane (C₄H₁₀), pentane (C₅H₁₂), nitrogen (N₂), and carbon dioxide (CO₂) on the surface of (6, 0) zigzag SWCNT using density functional theory (DFT) calculations to explore a highly sensitive nanosensor for these molecules which take great attention due to environmental and industrial considerations. To better understand the energetic and electronic properties, which include the adsorption energies, HOMO energies, Fermi level energies, LUMO energies, energy gaps, work functions, dipole moments, and the reactivity descriptors are performed for SWCNT in free mode and interacted with the above gas molecules. The molecular electrostatic potential and the electron density surfaces have been constructed. Moreover, we used orbital analysis counting the density of states (DOS) to finding out the possible orbital hybridization between APG molecules and SWCNT. Based on the results, we believe that SWCNT has potential to be a new effective nanosensor for APG molecules.