Modeling the interaction between metal oxide/carbon nanotube and ethanol

Abstract

Carbon nanotube CNT was decorated with three metal oxides namely SnO2, TiO2 and CuO respectively. The decorated CNT was subjected to molecular modeling calculation at PM3 and HF/3–21G∗∗ level of theory. Decorated CNT was proposed to sense ethanol through the OH group. Results show that, each metal oxide is decorated as a weak interaction through weak bond connecting it with one carbon atom of CNT. PM3 calculations indicate that, the decorated carbon nanotube is forming thermally stable structures with increased molecular dimensions. Higher level of theory at HF/3–21G∗∗ indicate that band gap energy of CNT has decreased because of decoration. When decorated CNT is exposed to ethanol, the values of band gap energies are still lower than that of CNT itself indicating that the sensor is still active even after exposure to ethanol gas phase. All these indicate that decorated CNT could act as sensor for volatile organic matter.