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ZnO nanoparticles: synthesis of Ga-doped ZnO, oxygen gas sensing and quantum chemical investigation
Linköping University, Department of Physics, Chemistry and Biology.
2011 (English)Independent thesis Advanced level (degree of Master (One Year)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

Doped ZnO nanoparticles were synthesized by three different methods – electrochemical deposition under oxidizing conditions (EDOC) , combustion method and wet chemical synthesis – for investigating the oxygen gas sensing response. Ga-doped ZnO was mostly synthesized but also In-doped ZnO was made. The samples were analyzed by XRD, SEM, EDX and TEM. Gas response curves are given alongside with Langmuir fitted curves and data for pure ZnO and Ga-doped ZnO.

DFT quantum chemical investigation of cluster models ZnO nanoparticles were performed to evaluate defect effects and oxygen and nitrogen dioxide reactions with the ZnO surface. Defects were investigated by DOS and HOMO-LUMO plots , and are oxygen vacancy, zinc vacancy, zinc interstitial and gallium doping by replacing zinc with gallium. Oxygen and nitrogen dioxide reactions were investigated by computing Mulliken charges, bond lengths, DOS spectra and HOMO-LUMO plots.

Place, publisher, year, edition, pages
2011. , 64 p.
Keyword [en]
ZnO zinc oxide gallium Ga doped indium In O2 oxygen gas sensing quantum chemical quantum chemistry computational chemistry synthesis combustion EDOC electrochemistry wet chemical XRD SEM DOS HOMO LUMO nitrogen dioxide NO2 response Langmuir
National Category
Chemical Sciences Theoretical Chemistry Inorganic Chemistry
URN: urn:nbn:se:liu:diva-64730ISRN: LITH-IFM-A-EX--09/2192--SEOAI: diva2:394825
Physics, Chemistry, Mathematics
Available from: 2011-02-04 Created: 2011-02-03 Last updated: 2011-02-04Bibliographically approved

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