Removal of Methyl Tert-Butyl Ether from Air-Groundwater in Environment by Carbon Nanotube: Ab Initio Studies

Abstract

ABSTRACT 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. We study the structural, total energy, thermodynamic, and conductive properties of absorption of MTBE on carbon nanotube (CNT), which converts to CO and H2O. There are four situations for MTBE to be near by single-walled nanotube (SWNT) that we have investigated its adsorption on CNT and convertion to other products. The thermodynamic properties are calculated for them. The calculations have quantum mechanical detail and are based on a semiempirical (MNDO method), which is applied to the evaluation of both the electronic structure and of the conductance.