The lattice distortion and electrocatalytic activity are investigated by the mono-substituent of Mn with different concentrations to generate localized states in the electronic structure of SrTiO. The sol-gel approach has been employed to fabricate SrTiO and SrTiMnO nanostructures (NSs). The structural analysis indicates Mn incorporation into Ti sites of SrTiO, which shifts the lattice towards a higher diffraction angle with a single-phase cubic structure. The optical absorption spectra exhibit a decrease in band gap from 3.27 to 1.89 eV and reveal the shift in band edge positions towards the visible region. XPS analysis is carried out to confirm the formation of oxygen vacancies and valence band edge position. For SrTiMnO, OER and HER have the overpotential of 445 and 157 mV at a current density of 100 and 10 mA cm. Hence, the substitution of Mn (x = 0.12) into SrTiO lattice results in lattice distortion that enhances the electrochemical performance compared to SrTiO. The current work manifestly established the optimal Mn composition (x = 0.12) in SrTiO lattice as desirable materials with defective valence states for required electrocatalytic redox potential as well as the acceleration of charge transfer kinetics towards water splitting applications.
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http://dx.doi.org/10.1016/j.chemosphere.2023.140577 | DOI Listing |
Sci Rep
January 2025
Saint Petersburg State University, St. Petersburg, 198504, Russia.
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy band gap at the Dirac point (DP) for topological insulator (TI) [Formula: see text] have been carried out with gradual replacement of magnetic Mn atoms by non-magnetic Ge atoms when concentration of the latter was varied from 10% to 75%. It was shown that when Ge concentration increases, the bulk band gap decreases and reaches zero plateau in the concentration range of 45-60% while trivial surface states (TrSS) are present and exhibit an energy splitting of 100 and 70 meV in different types of measurements. It was also shown that TSS disappear from the measured band dispersions at a Ge concentration of about 40%.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Department of Physics, Rutgers University, Newark, New Jersey 07102, United States of America.
Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material properties, yet they often struggle to capture many-body interactions and require extensive manual feature engineering. Here, we present EOSnet (Embedded Overlap Structures for Graph Neural Networks), a novel approach that addresses these limitations by incorporating Gaussian Overlap Matrix (GOM) fingerprints as node features within the GNN architecture. Unlike models that rely on explicit angular terms or human-engineered features, EOSnet efficiently encodes many-body interactions through orbital overlap matrices, providing a rotationally invariant and transferable representation of atomic environments.
View Article and Find Full Text PDFSensors (Basel)
December 2024
Nikolaev Institute of Inorganic Chemistry SB RAS, 3 Lavrentiev Pr., 630090 Novosibirsk, Russia.
This paper presents the results of quantum-chemical modeling performed by the Density Functional-Based Tight Binding (DFTB) method to investigate the change in the band structure of hybrid materials based on carbon nanotubes and unsubstituted, tetra-, or octa-halogen-substituted zinc phthalocyanines upon the adsorption of ammonia molecules. The study showed that the electrical conductivity of these materials and its changes in the case of interaction with ammonia molecules depend on the position of the impurity band formed by the orbitals of macrocycle atoms relative to the forbidden energy gap of the hybrids. The sensor response of the hybrids containing halogenated phthalocyanines was lower by one or two orders of magnitude, depending on the number of substituents, compared to the hybrid with unsubstituted zinc phthalocyanine.
View Article and Find Full Text PDFSensors (Basel)
December 2024
CNR-IPCF, Institute for Chemical-Physical Processes Messina, 98158 Messina, Italy.
Zinc oxide nanoparticles (ZnO NPs) with varying levels of nitrogen (N) doping were synthesized using a straightforward sol-gel approach. The morphology and microstructure of the N-doped ZnO NPs were examined through techniques such as SEM, XRD, photoluminescence, and Raman spectroscopy. The characterization revealed visible changes in the morphology and microstructure resulting from the incorporation of nitrogen into the ZnO lattice.
View Article and Find Full Text PDFMaterials (Basel)
December 2024
Instituto Politécnico Nacional ESIQIE, Mexico City 07700, Mexico.
The synthesis of ethylamine-based perovskites has emerged to attempt to replace the lead in lead-based perovskites for the alkaline earth elements barium and strontium, introducing chloride halide to prepare the perovskites in solar cell technology. X-ray diffraction studies were conducted, and EXPO2014 software was utilized to resolve the structure. Chemical characterization was performed using Fourier transform infrared spectroscopy, photophysical properties were analyzed through ultraviolet-visible spectroscopy, and photoluminescence properties were determined to confirm the perovskite characteristics.
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