Sensing of Methanol and Ethanol with Nano-Structured SnO2 (110) in Gas Phase: Monte Carlo Simulation
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
N. Mangkorntong
1
(-)
L. Mahdavian
2
(-)
F. Mollaamin
3
(-)
M. Monajjemi
4
(-)
کلید واژه: Tin dioxide [SnO2 (110)], Methanol and Ethanol, RMS gradient, acceptance ratio (ACCR), Monte Carlo simulation,
چکیده مقاله :
The SnO2 films deposited from inorganic precursors via solgel dip coating method have been found to be highly sensitive to methanol and ethanol vapor. Three dimensional nano-structure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. The sensitivity and selectivity of SnO2 (110) nano-structure is calculated in interaction with different concentrations (25 wt. %, 50wt. % and 75 wt. %) of methanol and ethanol vapor. The energy of this interaction is investigated in different distances CH3OH and C2H5OH vapor related to SnO2 (110). The calculations achieved by methods of Monte Carlo simulation in different temperatures. All the calculations were carried out using Hyperchem 7.0 package of program. The total energy increased with addition blends of alcohol molecules and temperature so the interactions between them are endothermic. The excellent sensitivity and selectivity of SnO2 is at 443K for blend of 75 wt.% them in 7 Å distances.
