Thermodynamic and Electronic Investigation About Remove of MTBE from Environment by Single-Walled Carbon Nanotube (SWNT)

Abstract

Through its extensive use as an oxygenate fuel, methyl tert-butyl ether (MTBE) is found nearly ubiquitous in the environment. MTBE, a widely used gasoline additive, is recently being scrutinized for potential environmental damage for groundwater and in the atmosphere.

Single-walled carbon nanotubes (SWNTs) are designed specifically to remove MTBE from environment. SWNTs are molecular-scale wires with high mechanical stiffness and strength which can be metallic, semi-conducting, or semi-metallic, depending on then chirality. We investigated the interaction between SWNTs and MTBE by calculating methods. The calculations consist of quantum mechanical (QM) details and are based on semi-empirical (MNDO) methods, which are applied to both the evaluation of electronic structure and the conductive SWNT- based sensors with MTBE. We have studied the structural, total energy, thermodynamic and conductive properties of adsorbed in MTBE between SWNTs and converting it to other products. MTBE removal from environment is difficult due to its high solubility and due to the presence of other organic species, but the study results show in this method is exothermic, spontaneous, and favorable.

Keywords:

• MTBE (methyl tert-butyl ether)
• SWNT (single-walled carbon nanotube)
• SWNT-based sensors
• MNDO method
• DFT