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Interaction of Small Molecules with Diatomic ZnO: Density Functional Theory Investigation

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The present computational work presents the possible interaction between gas phase propane, propanol, ethane, ethanol, methane and methanol with ZnO. BLYP/DZVP results indicate that each gas could be adsorbed onto ZnO via oxygen and/or zinc atoms. BPW91/DZVP results indicate small changes in the partial charges (Zn and O) which subsequently change the total dipole moment. Calculated vibrational spectra confirm the adsorption of ethanol onto ZnO as a transition state. So that the sorption/desorption of gas phase ethanol took place in a short time. It is concluded that the interaction between ZnO and the studied structures took place as controlled molecular dimension as 0.7 nm.
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Keywords: D-GAUSS; ETHANE; ETHANOL; GAS SENSOR; METHANE; METHANOL; MOLECULAR MODELING; PROPANE; PROPANOL; ZNO

Document Type: Research Article

Publication date: 2011-10-01

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