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Optimal Design of Copper-Doped ZnO Heterostructures for Photocatalytic and Photoeletrochemical Performance: A Combined Experimental and DFT Study
The Journal of Physical Chemistry Letters. 2026. Vol. 17. No. 17. P. 5099–5107.
Wary R. R., Mahato B., Sharma N., Choudhury S. P., Kazakova E., Ostovari Moghaddam A., Prezhdo O., Andrey S. Vasenko, Das A.
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed by PL, EIS, and TRPL analyses. DFT was used to characterize the modified electronic properties of the materials. The optimal sample (ZnO with 3 wt % Cu) exhibited a photocurrent density of 2.05 mA/cm2 at the onset potential of 0.60 V vs Ag/AgCl (1.21 V vs RHE), which is four times superior to that of bare ZnO. As an application, a complete photocatalytic degradation of methylene blue dye was observed by the optimal sample, attributed to synergy between ZnO and CuO, induced by appropriate Cu-doping.
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The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
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A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
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A model of a glow gas discharge in a mixture of argon and mercury vapor is formulated in the presence
of a thin insulating film on the cathode surface. Dependences of the discharge characteristics on the
mixture temperature are calculated in the range of its variation, in which a noticeable contribution to ionization
of the working gas is ...
Added: August 1, 2026
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Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
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The orthorhombic phase of 𝛼-Mo2 C is a key component in electrocatalytic applications, as Mo2C-based catalysts can exhibit catalytic performance comparable to or exceeding that of noble metals. Despite its technological relevance, theoretical understanding of the anisotropy in the thermal expansion and related thermoelastic properties of 𝛼-Mo2 C remains limited. In this work, first-principles calculations ...
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number of pulses N from 1 to 8 in vacuum) on the structure and microhardness of the surface of ...
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We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
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Kilinc N., ALI I., Economies 2026 Vol. 14 No. 7 Article 277
The increasingly rapid process of de-dollarization in the context of growing geopolitical fragmentation has significantly altered the monetary dynamics of the global economy, thereby posing important questions about economic resilience and sustainable development in the emerging world. This research investigates de-dollarization-related macro-financial conditions and their association with economic resilience in the BRICS+ countries during the ...
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Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
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Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
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In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Г. Г. Бондаренко, Кристя В. И., Савичкин Д. О. et al., Поверхность. Рентгеновские, синхротронные и нейтронные исследования 2026 № 4 С. 29–36
Сформулирована модель тлеющего газового разряда в смеси аргона и паров ртути при наличии
на поверхности катода тонкой диэлектрической пленки. Рассчитаны зависимости характеристик
разряда от температуры в интервале ее изменения, в котором заметный вклад в ионизацию
рабочей газовой смеси дает ионизация атомов ртути метастабильными возбужденными атомами
аргона (реакция Пеннинга). Показано, что в случае катода без диэлектрической пленки при
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Added: June 20, 2026
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This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
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Zirnik G., Ostovari Moghaddam A., Zhukov S. et al., Journal of Materials Science: Materials in Electronics 2026 Vol. 37 Article 738
In regards to the advances in InGaZnO for flexible transistors applications, herein for the first time we measure the broadband radio-frequency range (10 Hz to 1 MHz) dielectric permittivity ε′ and electrical conductivity σ of InGaZnO4 nanoparticle layers at different temperatures ranging from 10 to 300 K. The InGaZnO4 nanoparticles prepared by metal–nitrate–glycol gel decomposition method exhibited ...
Added: June 6, 2026
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Lemon grass (Cymbopogon citratus, LG-SiO2), horsetail (Equisetum debile, SG-SiO2), and cassava leaves (Manihot esculenta, CL-SiO2) were used to green-synthesize silica (SiO2) nanoparticles (NPs). While LG-SiO2 and SG-SiO2 had strong (101) peaks and a large 22° amorphous peak, XRD of CL-SiO2 verified crystallinity. LG-SiO2 (agglomerated porous), SG-SiO2 (rectangular-cube agglomerates), and CL-SiO2 (flake agglomerates) had different morphologies. The TEM image of LG-SiO2 revealed agglomerated ...
Added: June 4, 2026
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
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The τ-phase in Mn-Al-Ga alloys is a promising candidate for rare-earth-free permanent magnets. This study re-veals that the τ(γ₂)-phase in rapidly quenched Mn55Al36Ga9 ribbons contains a high density of dislocations, which
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Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
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Dikhtievskaya K., Argunov E., Alexey I. Kartsev et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 4999–5004
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T.V. Pavlova, Shevlyuga V. M., Applied Surface Science 2026 Vol. 736 Article 166813
The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning tunneling microscopy (STM) and density functional theory (DFT) investigation of single phosphorus atom incorporation into the Si(100) surface. Phosphorus was supplied ...
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Rathish S., Andrey S. Vasenko, Thazhathenair A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 18 P. 5386–5394
We demonstrate and rationalize the effect of Au nanoparticles (NPs) on the hierarchical g-C3N4/CeO2 heterojunction. g-C3N4/CeO2 decorated with monodispersed plasmonic Au NPs was synthesized. Detailed analyses showed that CeO2 nanocubes and monodispersed Au NPs were evenly distributed over the 2D g-C3N4 surface, forming a robust interface enriched with abundant active sites. The structure enabled efficient separation of photogenerated charge ...
Added: May 16, 2026
Paul R., Das A., Sharma N. et al., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 728 Article 138830
Niobium-doped TiO2 (Nb-TiO2), demonstrates dual functionality as an efficient photocatalyst for dye degradation and a promising photoelectrocatalyst for water oxidation. Nb incorporation via a facile hydrothermal method was confirmed by XRD (Rietveld refinement), XPS, TEM, FT-IR, Raman, and BET analyses, indicating successful lattice doping and structural modification. Photocatalytic dye degradation experiments were conducted using a model ...
Added: May 16, 2026
Kartsev A., Сафронов А. А., Радиотехника и электроника 2024 Т. 69 № 10 С. 989–995
The first-principle modeling of two different quasi-two-dimensional phases based on the volume phases Cr2Te3 and CrTe3 is carried out. Structural relaxation of the obtained 2D compounds and their volumetric prototypes was performed within the framework of the density functional method and the projection plane wave method. Magnetic anisotropy in various crystallographic planes of quasi-two-dimensional structures and corresponding ...
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Xu Z., Guo Z., Zhang P. et al., Journal of Materials Chemistry A 2025 Vol. 13 No. 41 P. 35284–35291
GeTe is a promising mid-temperature thermoelectric material that exhibits excellent thermoelectric performance. However, the rhombohedral-to-cubic phase transition occurring near 700 K causes a change in the coefficient of thermal expansion, leading to internal stresses in the device and affecting its working efficiency. In this work, we reported the alloying of Ge0.81Mn0.15Bi0.04Te with AgSbTe2 to further reduce ...
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