Effect of the composition and structure on the optical properties of Ba1-xLaxTi1-xFexO3 (0 ≤ x ≤ 1) solid solution: Correlation study using Rietveld refinement

Bachraoui, Fatima El; Chchiyai, Zakaria; Tamraoui, Youssef; Louihi, Said; Alami, Jones; Manoun, Bouchaib

doi:10.1016/j.matchar.2021.111058

Cited by 11 publications

(4 citation statements)

References 32 publications

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“…In order to adjust the band gap value determined by GGA, we employed the DFT + U formalism − to increase the precision of the description of the localized d or f electrons. The Hubbard correction was applied to the Ti- and Co-3d states with the empirical U values of 4.82 and 5 eV, , respectively. When doping is involved, the used crystal structure was the 40 atom 2 × 2 × 2 supercell with cubic symmetry, as shown in Figure .…”

Section: Methodsmentioning

confidence: 99%

“…Unfortunately, the wide band gap of STO limits its photocatalytic applicability exclusively to the UV domain of the solar spectrum . The challenge and trend in lowering the band gap (3.25 eV) of the STO material has been the subject of extensive research in the field of hydrogen production from water splitting, which could be achieved through doping, heterostructures, grain boundaries, chemistry defects, and band engineering. − In particular, doping in the form of substitution or co-substitution in the A- or/and B-site is an unmatched approach to boost the photocatalytic activity of materials since it alters the chemical and physical properties of the materials. − …”

Section: Introductionmentioning

confidence: 99%

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Enhanced Photocatalytic Water Splitting of SrTiO₃ Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

et al. 2023

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Throughout extensive research endeavors, SrTiO3 has emerged as a promising photocatalytic material for utilizing solar energy and facilitating hydrogen production via water splitting. Yet, the pursuit of enhanced efficiency and amplified hydrogen generation has prompted researchers to delve into the realm of advanced doping strategies. In this work, using experimental characteristics and DFT calculations, we studied the effect of cobalt substitution on the structural, electronic, optical, and magnetic properties as well as the photocatalytic activity of SrTi1–x Co x O3−δ (x = 0, 0.125, 0.25, 0.375, and 0.5) perovskites. The samples were successfully prepared by using the solid-state reaction method. Based on X-ray diffraction and the Rietveld refinement method, the elaborated samples were shown to preserve the absorption range up to the visible region. Moreover, the position of band edge levels after cobalt doping becomes more appropriate for water splitting. Our findings report that all cobalt-doped compounds exhibit good photocatalytic activities and could be used as suitable photocatalyst materials for hydrogen production.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Enhanced Photocatalytic Water Splitting of SrTiO₃ Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

et al. 2023

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“…From this figure, it can be seen that the observed XRD pattern shows great agreement with the calculated XRD pattern, revealing the success of a realized structural refinement for the synthesized Zn 0.5 Mg 0.5 FeMnO 4 spinel ferrite. Moreover, the quality of the structural refinement was evaluated by the consideration of the different R-factors such as structure factor (R F ), Bragg factor (R B ), profile factor (R P ), expected factor (R exp ), and profile factor (R wp ) [57][58][59][60]. The results of the powder X-ray diffraction of the synthesized Zn 0.5 Mg 0.5 FeMnO 4 spinel oxide in the Rietveld refinement such as structural parameters, profile parameters, and different reliability R-factors are summarized in Table 1.…”

Section: X-ray Diffraction Rietveld Refinement and Crystal Structurementioning

confidence: 99%

Design and Performance of a New Zn0.5Mg0.5FeMnO4 Porous Spinel as Anode Material for Li-Ion Batteries

Chchiyai,

El Ghali,

Lahmar

et al. 2023

Molecules

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Due to the low capacity, low working potential, and lithium coating at fast charging rates of graphite material as an anode for Li-ion batteries (LIBs), it is necessary to develop novel anode materials for LIBs with higher capacity, excellent electrochemical stability, and good safety. Among different transition-metal oxides, AB2O4 spinel oxides are promising anode materials for LIBs due to their high theoretical capacities, environmental friendliness, high abundance, and low cost. In this work, a novel, porous Zn0.5Mg0.5FeMnO4 spinel oxide was successfully prepared via the sol–gel method and then studied as an anode material for Li-ion batteries (LIBs). Its crystal structure, morphology, and electrochemical properties were, respectively, analyzed through X-ray diffraction, high-resolution scanning electron microscopy, and cyclic voltammetry/galvanostatic discharge/charge measurements. From the X-ray diffraction, Zn0.5Mg0.5FeMnO4 spinel oxide was found to crystallize in the cubic structure with Fd3¯m symmetry. However, the Zn0.5Mg0.5FeMnO4 spinel oxide exhibited a porous morphology formed by interconnected 3D nanoparticles. The porous Zn0.5Mg0.5FeMnO4 anode showed good cycling stability in its capacity during the initial 40 cycles with a retention capacity of 484.1 mAh g−1 after 40 cycles at a current density of 150 mA g−1, followed by a gradual decrease in the range of 40–80 cycles, which led to reaching a specific capacity close to 300.0 mAh g−1 after 80 cycles. The electrochemical reactions of the lithiation/delithiation processes and the lithium-ion storage mechanism are discussed and extracted from the cyclic voltammetry curves.

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“…We performed Rietveld refinements on the X-ray diffraction data for the Ca 1Àx Sr x MnO 3Àd (0 r x r 1) solid solutions using two structural models: orthorhombic system with Pnma as a space group and hexagonal system with P6 3 /mmc as a space group. 52,53 For the orthorhombic structure, the Ca 2+ cations are placed on the Wyckoff 4c site (x, 0.25, z), the Mn 4+ cations on the 4a site (0, 0, 0.5) and the oxygen anions on two different Wyckoff sites 4c (x, 0.25) and 8d (x, y, z). The hexagonal system with the space group P6 3 /mmc contains Ca 2+ and Sr 2+ cations at two different Wyckoff sites: 4e (0, 0, z) and 2c (1/3, 2/3, 0.25).…”

Section: Dft Calculationsmentioning

confidence: 99%

The effect of Sr substitution on the structural and physical properties of manganite perovskites Ca_1−xSr_xMnO_3−δ (0 ≤ x ≤ 1)

Lamhani

Chchiyai

Elomrani

et al. 2022

Phys. Chem. Chem. Phys.

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Effect of the composition and structure on the optical properties of Ba1-xLaxTi1-xFexO3 (0 ≤ x ≤ 1) solid solution: Correlation study using Rietveld refinement

Cited by 11 publications

References 32 publications

Enhanced Photocatalytic Water Splitting of SrTiO₃ Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

Enhanced Photocatalytic Water Splitting of SrTiO₃ Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

Design and Performance of a New Zn0.5Mg0.5FeMnO4 Porous Spinel as Anode Material for Li-Ion Batteries

The effect of Sr substitution on the structural and physical properties of manganite perovskites Ca_1−xSr_xMnO_3−δ (0 ≤ x ≤ 1)

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Effect of the composition and structure on the optical properties of Ba1-xLaxTi1-xFexO3 (0 ≤ x ≤ 1) solid solution: Correlation study using Rietveld refinement

Cited by 11 publications

References 32 publications

Enhanced Photocatalytic Water Splitting of SrTiO3 Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

Enhanced Photocatalytic Water Splitting of SrTiO3 Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

Design and Performance of a New Zn0.5Mg0.5FeMnO4 Porous Spinel as Anode Material for Li-Ion Batteries

The effect of Sr substitution on the structural and physical properties of manganite perovskites Ca1−xSrxMnO3−δ (0 ≤ x ≤ 1)

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Enhanced Photocatalytic Water Splitting of SrTiO₃ Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

Enhanced Photocatalytic Water Splitting of SrTiO₃ Perovskite through Cobalt Doping: Experimental and Theoretical DFT Understanding

The effect of Sr substitution on the structural and physical properties of manganite perovskites Ca_1−xSr_xMnO_3−δ (0 ≤ x ≤ 1)