Leila Mahdavian
Abstract
The aim of this study is to investigate the performance of zinc oxide nano-cages (Zn12O12-NC) to detect and reduce nitrate (NO3-) ions from aqueous media and convert them to oxygen and nitrogen gases by the density functional theory (DFT) method on a B3LYP level with basis set of 6-31+G*. Due to the ...
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The aim of this study is to investigate the performance of zinc oxide nano-cages (Zn12O12-NC) to detect and reduce nitrate (NO3-) ions from aqueous media and convert them to oxygen and nitrogen gases by the density functional theory (DFT) method on a B3LYP level with basis set of 6-31+G*. Due to the structure of the nano-cage (Zn12O12-NC), there are some location positions with different potential on it. The results showed that the first N atom of nitrate ion strongly prefers to be adsorbed on O atoms and O of nitrate ion is adsorbed on Zn atoms of the 4-membered ring (4-MR). The electronic, structure and thermodynamic properties of these conversions are calculated and investigated. The energy gap (Eg) of the Zn12O12-NC is dramatically reduced from 3.88 to 1.22 eV upon the adsorption of NO3- ion, suggesting that it is transformed to n-type semiconductor ascribed to the large charge transfer from the ion to the nano-cage and ions convert into oxygen and nitrogen on it. The data show that Zn12O12 nano-cage can be used to identify and reduce of nitrate ions from the environment and may be helpful in several fields of study such as sensors, catalysts, and field emission investigations.
Leila Mahdavian
Abstract
The CO and CO2 effects are global warming, acid rain, limit visibility, decreases UV radiation; yellow/black color over cities and so on. In this study, convention of CO2 and H2O to CH4 and O2 near TiN- nanotube with Cu-nanoparticle calculated by Density Functional Theory (DFT) methods. We have studied ...
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The CO and CO2 effects are global warming, acid rain, limit visibility, decreases UV radiation; yellow/black color over cities and so on. In this study, convention of CO2 and H2O to CH4 and O2 near TiN- nanotube with Cu-nanoparticle calculated by Density Functional Theory (DFT) methods. We have studied the structural, total energy, thermodynamic properties of these systems at room temperature. All the geometry optimization structures were carried out using GAMESS program package under Linux. DFT optimized their intermediates and transient states. The results have shown a sensitivity enhancement in resistance and capacitance when CO2 and H2O are converted to CH4 and O2. TiN-nanotube used photo-catalytic reactivity for the reduction of CO2 with H2O to form CH4 and O2 at 298K. The calculations are done in state them between of three TiN-nanotubes near Cu-nanoparticle.The calculation shown which heat reaction formation (∆H) is endothermic for this reaction. This reaction needs to sun, photo active or other energy in the presence of visible light for doing.