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<p>In this research study, we report the synthesis of the double perovskite Sr<sub>2</sub>FeMoO<sub>6</sub> prepared via the co-precipitation method using nitrogen gas. The analysis of this stated material was performed by X-Ray diffraction (XRD), Raman and Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM), electronic and optical properties measurements, lattice dynamics calculation (LDC) and the electrocatalytic activity for hydrogen evolution. At room temperature, the crystalline structure of Sr<sub>2</sub>FeMoO<sub>6</sub> was identified as having tetragonal symmetry structure and I4/mmm space group (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="339_2025_8561_Article_IEq1.gif" Format="GIF" Height="21" Rendition="HTML" Resolution="72" Type="Linedraw" Width="30" /> </InlineMediaObject> <EquationSource Format="TEX">\({D}_{4h}^{17}\)</EquationSource> <EquationSource Format="MATHML"><math> <msubsup> <mi>D</mi> <mrow> <mn>4</mn> <mi>h</mi> </mrow> <mn>17</mn> </msubsup> </math></EquationSource> </InlineEquation>), containing two formulas per unit cell (Z = 2).&#xa0;The SEM micrographs of Sr<sub>2</sub>FeMoO<sub>6</sub> sample revealed microparticles with a second average diameter of the nanoparticles dispersed on the bulk surface. Additionally, the electronic properties were calculated based on the band structure and partial/projected density of states (PDOS) in crystalline phase of Sr<sub>2</sub>FeMoO<sub>6</sub>, providing critical information about the energy levels. Moreover, vibrational properties were performed using a rigid ion model to assign the experimental Raman and infrared bands. Regarding catalytic activities, the overpotential is significantly lower than the observed for the unmodified glassy carbon electrode, demonstrates the effectiveness of the electrode modification, which is crucial for its application in electrochemical systems.</p>

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Spectroscopic, lattice dynamic, first-principles electronic and optical insights, and electrocatalytic performance of the Sr₂FeMoO₆ double perovskite for hydrogen evolution reaction

  • 期刊论文

  • 发表日期：

    2025年5月21日

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  • D. S. Luz,
  • Raí F. Jucá,
  • Francisco G. S. Oliveira,
  • Luiz F. Lobato,
  • João M. Soares,
  • Waldeci Paraguassu,
  • Francisco F. de Sousa,
  • Antônio J. Ramiro de Castro,
  • José A. Lima Jr.,
  • Alexandre M. R. Teixeira,
  • Gilberto D. Saraiva

摘要

In this research study, we report the synthesis of the double perovskite Sr2FeMoO6 prepared via the co-precipitation method using nitrogen gas. The analysis of this stated material was performed by X-Ray diffraction (XRD), Raman and Fourier transform infrared (FT-IR) spectroscopy, scanning electron microscopy (SEM), electronic and optical properties measurements, lattice dynamics calculation (LDC) and the electrocatalytic activity for hydrogen evolution. At room temperature, the crystalline structure of Sr2FeMoO6 was identified as having tetragonal symmetry structure and I4/mmm space group ( \({D}_{4h}^{17}\) D 4 h 17 ), containing two formulas per unit cell (Z = 2). The SEM micrographs of Sr2FeMoO6 sample revealed microparticles with a second average diameter of the nanoparticles dispersed on the bulk surface. Additionally, the electronic properties were calculated based on the band structure and partial/projected density of states (PDOS) in crystalline phase of Sr2FeMoO6, providing critical information about the energy levels. Moreover, vibrational properties were performed using a rigid ion model to assign the experimental Raman and infrared bands. Regarding catalytic activities, the overpotential is significantly lower than the observed for the unmodified glassy carbon electrode, demonstrates the effectiveness of the electrode modification, which is crucial for its application in electrochemical systems.