Photoinduced splitting of water using photocatalysts in the form nanoparticles is a promising and simple way to produce environmentally friendly hydrogen. In this paper, we investigate potential modified barium titanate (BaTiO 3 ), an inexpensive perovskite oxide obtained from precursors widely distributed on earth, develop effective electrocatalysts for oxidation first-principles calculations. It has been shown that BaTiO (001) surface terminated with TiO 2 more terms its use as catalyst....

The advancement of effective, durable, and economically viable photocatalytic systems aimed at solar-driven water splitting into hydrogen oxygen represents a strategically vital pathway for future fuel chemical production from renewable sources. Water is promising strategy the sustainable addressing global energy environmental crisis. However, large-scale application this method limited by low efficiency high cost solar systems. search economical, efficient, stable photocatalysts crucial in...

The structure of stable phases is investigated using first-principle calculations based on the functionals: LDA, GGA and newly developed general-purpose heavily constrained appropriately normalized meta GGAfunctional (SCAN). purpose this study to theoretically atomic displacements band gap cubic, tetragonal, orthorhombic, rhombohedral perovskite for comparison GGA-PBE meta-GGA functionals density functional theory method. obtained data states (DOS) showed that values energies are...

Structural, electronic, and magnetic properties of Mn2Co1-xVxZ (Z = Ga, Al, x 0, 0.25, 0.5, 0.75, 1) Heusler alloys were theoretically investigated for the case L21 (space group Fm3¯m), L21b (L21 structure with partial disordering between Co Mn atoms) XA F4¯3m) structures. It was found that is more stable at low V concentrations, while energetically favorable high concentrations. A transition from to ordering occurs near which qualitatively agrees experimental results. Comparison energies...

Barium titanate is one of the most studied perovskite materials due to its substitution ability at both nodes crystal lattice, high dielectric constant, and stability. It has many outstanding characteristics, especially ferroelectric properties, which can be improved by alloying, making this material suitable for a wide range applications. In paper, effect Rh doping on structural, optical properties electronic density states compound investigated. According our calculations, method that...

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This work is devoted to the search for stable compounds and structures in Ni–C system pressure range of 0–100 GPa. Based on density functional theory, a was carried out using modern algorithms predicting crystal structures. As result, one intermediate compound Ni3C with structure cementite, previously synthesized at 184 GPa, revealed. nickel carbide dynamically stable, which confirmed by absence imaginary modes phonon spectra. According results obtained, formed reaction 3Ni + C ↔ Ni3Cabove...

We report the results of theoretical investigations nitrogen doping on Co3O4 (100) bulk by means plane-wave periodic density functional theory (DFT) calculations combined with Hubbard-U approach and statistical thermodynamics.Using accurate DFT+U calculations, we have shown that Co ions denote charges in value 0.017 – 0.57e. For further water adsorption process studies was selected structures most changes ions: (3) structure for n = 25%, (2) forn 12.5% (1) structure.

Abstract N-doped Co 3 O 4 is a promising electrocatalyst. By means of first-principles calculations, various concentrations and spatial arrangements N atoms were modelled. Mutual interaction the dopant was analysed with respect to single atom. Charge redistribution, caused by doping, calculated.

Thin films of ABO 3 perovskite ferroelectrics are important for many industrial applications, i.e., high-capacity memory cells, catalysis, optical waveguides, and integrated optics. The use BaTiO these industries products is due to the variety its surface structure and, accordingly, electronic chemical properties. Calculations characteristics from first principles useful understanding processes that play a crucial role, such as reaction chemistry, phenomena, adsorption surfaces. This study...

Abstract Recent experimental findings suggest that the catalytic activity of Co 3 O 4 for oxygen evolution reaction (OER) could be improved by nitrogen doping. We present preliminary OER modelling on a N-doped surface, with varying concentration dopant and its spatial distribution around oct tet adsorption sites. The overpotential was calculated two sites seven types surface. largest value surface ~1V.

Two sets of Heusler alloys the type Mn 2 Co 1−x V x Z (Z = Al, Ga) were studied by computer simulation methods using density functional theory. Changes in absolute value and direction lattice ions' magnetic moments are investigated depending on chemical composition. Topological analysis charge distribution crystal atoms is carried out to explain results obtained. It shown that changes properties determined system's states. The fundamental difference between Al- Ga-containing Ga ability,...

The magnetic anisotropy energy and the stability of crystal modifications D0 3 L2 1 Fe Ga compounds are studied with density functional theory methods. structure is more than twice same value for structure. features in electronic lead to difference magnitude spin-orbit interaction, explaining found effect. thermodynamically stable entire range considered pressures. Under pressure, lose their due appearance imaginary frequencies phonon spectra.