SnO2 as a Gas Sensor: Modeling and Spectroscopic Approach

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The present computational work presents a mechanism for the possible interaction between ethane, ethanol, methane and methanol with SnO2. BLYP D-Gauss results indicate that each gas could adsorb onto SnO2 via oxygen and/or tin atoms. A small change in the partial charges (Sn and O) took place and subsequently the total dipole moment is increased. Calculated vibrational spectra confirm the adsorption of one as well as two gas molecules onto SnO2 while three gas molecules could adsorb producing transition state. Gases were adsorbed then released in a short time. Furthermore, the adsorbed ethanol onto SnO2 is corresponding to a transition state. It is concluded that if the SnO2 is prepared as controlled size 0.7 nm (monolayer) the mechanism of gas sensing will be enhanced.


Document Type: Research Article


Publication date: August 1, 2009

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