A5058669358- Magnetic and transport properties of perovskites and related materials
- Advanced Condensed Matter Physics
- Advanced Photocatalysis Techniques
- Electronic and Structural Properties of Oxides
- Advancements in Solid Oxide Fuel Cells
- Nuclear materials and radiation effects
- High-pressure geophysics and materials
- Luminescence Properties of Advanced Materials
- Perovskite Materials and Applications
Universidad Complutense de Madrid
2022-2024
Assessment of DFT methods is essential to sustain reliability in the computational investigation complex transition metal oxides. This work evaluates performance strongly constrained and appropriately normed (SCAN) functional its extended Hubbard-
Progress in the design of functional perovskite oxides relies on advances density theory (DFT) methods to efficiently and effectively model complex systems composed several transition-metal ions. This work reports application DFT investigate electronic structure YSr2Cu2FeO8−δ (0 < δ 1) family which insulating, metal, or superconducting behaviors even anion conductivity can be tuned by modifying oxygen content. In particular, we assess performance generalized gradient approximation (GGA), its...
Photocatalytic hydrogen evolution from water is investigated in Ba–Sr–Ta–O layered compounds possessing two different crystal structures: Sr2Ta2O7 (S.G. Cmcm, a (110) type pervoskite), and BaSrTa2O7 Immm, (100) perovskite). High purity samples of are successfully prepared by solid state reaction. Hydrogen production under UV irradiation 26% larger (15.2 mmol g−1) than (11.4 g−1). The band gaps determined diffuse reflectance spectroscopy (DRS) 4 eV 4.6 for Sr2Ta2O7, respectively. Density...
Extensive research on transition metal perovskite oxides as electrodes in solid oxide cells (SOC) has highlighted the potential ability of Fe-based to catalyze oxygen reduction/evolution reactions (ORR/OER). The layered perovskite-type system YSr2Cu2FeO7+δ been reported possess attractive electrocatalytic properties. This work applies density functional theory (DFT) calculations investigate ion diffusion system. For δ = 0.5, it is found that most stable configuration, vacancies FeO1+δ plane...
With hydrogen as one of the energetic vectors craved for use in future, successful de-carbonization energy sector will require an increase production from renewable resources. Materials that are able to catalyze water-splitting reaction through sunlight absorption have been widely studied adequate solution green generation. Among proposed tantalum-based oxide materials, Sr2Ta2O7 displays moderate photocatalytic activity. Aiming improve properties by means compositional modifications, this...