Thermodynamic Studying of MTBE on Wall of Carbon Nanotube (CNT) to Other Products from Air- Groundwater (in Environment): DFT Studies

Gasoline and heating oil travel through pipelines and are also distributed by truck to above ground and underground storage tanks. Through its extensive use as a fuel oxygenate, methyl tert-butyl ether (MTBE) is found nearly ubiquitously throughout the environment. MTBE, a widely used gasoline additive, is recently being scrutinized for potential environmental damage in groundwater and in the atmosphere. The calculations have quantum mechanical detail and are based on a semi-empirical (DFT-MNDO method), which is applied to the evaluation of both the electronic structure and of the conductance. We study the structural, total energy, thermodynamic and conductive properties of absorption MTBE on CNT, which convert to CO and H2O. There are four situations for MTBE near by SWNT that we have investigated adsorption it on CNT and is converted to other products. The thermodynamic properties are calculated for them.

کلیدواژه ها:

MTBE (Methyl tert-butyl ether) ، CNT (Carbon Nantube) ، Pollution Environment ، DFT-MNDO Method ، Gas Sensor