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A carbon nanotube-iron (III) oxide nanocomposite as a cathode in dye-sensitized solar cells: Computational modeling and electrochemical investigations
摘要： Here is the evaluating result on the applicability of the multi-walled carbon nanotube (MWCNT) and a-iron (III) oxide (a-Fe2O3) nanocomposite as a cathode material in dye-sensitized solar cells (DSCs). The morphology and the structure of the MWCNT/a-Fe2O3 nanocomposite have characterized by scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and X-ray elemental mapping analysis. Moreover, the electrochemical performance of the nanocomposite has studied toward the activity of Iˉ/I3ˉ redox couple which represents high current density, low peak-to-peak separation, low charge-transfer resistance, and almost 100% stable response signal. Furthermore, the computational modeling employing the molecular mechanics (MM) and the restricted-Hartree Fock/semiempirical parameterization (RHF/PM6) methods reveals that the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and the HOMO-LUMO energy gap of the modeled nanocomposite are as (cid:1)6.88, (cid:1)3.62, and 3.26 eV, respectively. These properties match with the electronic-level domino of the DSC structure. Finally, the DSC device has fabricated using N719-sensitized TiO2 photoanode and MWCNT/a-Fe2O3 counter electrode, presenting the open-circuit potential, the short-circuit current density, and the power-conversion ef?ciency of 0.7 V, 20.37 mA cmˉ2, and 6.0%, respectively. This study successfully approves the potential of the nanocomposite as a cathode material in iodine-based dye-sensitized solar cells.
关键词： Dye-sensitized solar cell,Nanocomposite,Carbon nanotube,Molecular mechanics,RHF/PM6,Iron (III) oxide
更新于2025-11-21 11:18:25
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Iron(III) β-diketonates: CVD precursors for iron oxide film formation
摘要： Within this study, the synthesis of three iron(III) β-diketonate complexes [Fe(β-diketonate)3] (β-diketonate = 2-acetylcyclopentanoate (3a), = 2-acetylcyclohexanoate (3b), = 4,4-dimethyl-1-phenyl pentanedionate (3c)) is described. The synthesis of 3a–c was performed by the reaction of the respective β-diketones with FeCl3 in the ratio of 3:1 in presence of NaOH. TG and DSC studies were carried out under an atmosphere of argon and oxygen, showing that 3b,c partly evaporate during the heating process. PXRD measurements of the as-obtained residues of 3a–c from the TG measurements confirmed the formation of crystalline α-Fe2O3 at 800 °C. Vapor pressure studies confirmed that complexes 3b and 3c show a better volatility (17.3 mbar (3b), 5.4 mbar (3c) at 120 °C) than the iron β-diketonate complexes [Fe(tfa)3] and [Fe(acac)3], respectively [62,63]. CVD studies carried out with 3a,b resulted in the formation of iron oxide thin films in presence of oxygen as reactive gas. However, complex 3c did not result in iron oxide film formation. All received layers were dense and coherent as proven by SEM studies. With metal-organic 3a and 3b, crystalline γ- and α-Fe2O3 layers were obtained at 450 °C, respectively. The XPS studies confirmed the formation of Fe2O3 layers with carbon impurities on the layer surfaces, however, in the layers no carbon could be detected.
关键词： TG,Vapor pressure,Iron,Solid-state structure,β-Diketonate,Iron(III) oxide,CVD
更新于2025-09-04 15:30:14