1,127 Results Found

The weak adsorption of CO₂ and the fast recombination of photogenerated charges harshly restrain the photocatalytic CO₂ reduction efficiency. The simultaneous catalyst design with strong CO₂ capture ability and fast charge separation efficiency is ch...

There are growing interests in the development of bifunctional semiconducting nanostructures for photocatalysis and real-time monitoring of degradation process on catalysts. Defect engineering is a low-cost approach to manipulating the properties of...

In this work, the multiferroic property of Ba-deficient BaTiO₃ (001) ultrathin film is studied employing the first-principles approach. The BaTiO₃ (001) ultrathin film is more energetically stable and behaves as a semiconductor relative to the (111)...

With the development of chip technology, the demand for device reliability in various electronic chip industries continues to grow. In recent years, with the advancement of quantum sensors, the solid-state spin (nitrogen-vacancy) NV center temperatur...

The results of most B3LYP and B3PW simulations, performed during the last quarter of century, dealing with ABO perovskite (001) surfaces, heterostructures, and oxygen vacancies therein, were reviewed. According to carried out B3LYP and B3PW simulatio...

The performance of coatings, corrosion barriers, photocatalysts, and tribological materials is greatly influenced by in situ surface properties, requiring highly sensitive and reproducible operando surface characterization methods. We previously deve...

The kinetics of the dissolution of salts and minerals remains a field of active research because these reactions are important to many fields, such as geochemistry, extractive metallurgy, corrosion, biomaterials, dentistry, and dietary uptake. A nove...

Oxygen vacancies (OVs) have critical effects on the photoelectric characterizations and photocatalytic activity of nanoceria, but the contributions of surface OVs on the promoted photocatalytic properties are not clear yet. In this work, we synthesiz...

A new generation of fluorescent diamond nanoparticles synthesized from hydrocarbons at high pressure appears to be promising for the design of efficient single-photon diamond sources and nanometer-sized optical sensors. A characteristic feature of su...

Single neutral silicon-vacancy ( ${\mathrm{SiV}}^0$ ) color centers under H-, O-, or N-terminated diamond (001) surfaces were investigated using density functional theory. The formation energy calculation indicated that it is generally easier for ${}^{}$...

Carbon monoxide (CO) oxidation performance heavily depends on the surface-active species and the oxygen vacancies of nanocomposites. Herein, the CuO_x/Cu_1.5Mn_1.5O₄ were fabricated via solid-state strategy. It is manifested that the construction of CuO...

To investigate the dissolution mechanism of Ti metal, ab initio calculations were conducted to observe the impact of Ti vacancy defects on the O-adsorbed Ti(0001) surface, focusing on the formation energies of Ti vacancy, geometric structures, and el...

Surface and interface engineering play a crucial role in enhancing the CO₂ methanation performance of heterogeneous catalysts. In this study, we present NiO-TiO₂ nanoparticles modified with oxygen vacancy-rich Fe₃O₄ clusters, significantly improving...

For distances less 10 nm, a total energy transfer occurs from a quantum emitter to a nearby metallic surface, producing evanescent surface waves that are plasmonic in nature. When investigating a metallic nanohole supported on an optically dense subs...

The process of ion implantation often involves vacancy generation and migration. The vacancy generation and migration near a monocrystalline silicon surface during three kinds of energetic Si₃₅ cluster ion implantations were investigated by molecular...

Novel highly sensitive two-dimensional gas-sensing materials for detecting hazardous gases are crucial for human health, climate protection, and industrial development. In this study, density functional theory (DFT) was employed to investigate the ad...

This work examines the cooperative effect between Zr doping and oxygen vacancy engineering in anodized TiO₂ nanotubes (TNTs) for enhanced oxygen reduction reactions (ORRs). Zr dopant and annealing conditions significantly affected the electrocatalyti...

Li-rich Mn-based cathode materials are considered potential cathode materials for next-generation lithium-ion batteries due to their outstanding theoretical capacity and energy density. Nonetheless, challenges like oxygen loss, transition metal migra...

Epitaxial SrTiO₃ (STO) thin films were grown on (001)-oriented LaAlO₃ (LAO) substrates at 800 °C by an ion beam sputter deposition (IBSD). Oxygen partial pressure (PO₂) was varied at 1.5 × 10⁻⁵, 1.5 × 10⁻⁴, and 1.5 × 10⁻³ Torr during the growth. The...

Surface chemistry and bulk structure jointly play crucial roles in achieving high-performance supercapacitors. Here, the synergistic effect of surface chemistry properties (vacancy and phosphorization) and structure-derived properties (hollow hydrang...

Here, a spherical CuBi₂O₄ catalyst with surface oxygen vacancy was fabricated through a facile hydrothermal method, which exhibited remarkable enhanced photocatalytic activity of refractory chemicals in the heterogeneous sulfate radical-based Fenton-...

Molybdenum-rhenium alloys are usually used as the wall materials for high-temperature heat pipes using liquid sodium as heat-transfer medium. The corrosion of Mo in liquid Na is a key challenge for heat pipes. In addition, oxygen impurity also plays...

Ultralong 1D CeO₂ nanowires were synthesized via an advanced solvothermal method, surface reduced under H₂ atmosphere, and first applied in direct synthesis of dimethyl carbonate (DMC) from CO₂ and CH₃OH. The micro morphologies, physical parameters o...

We report the results of a zinc oxide (ZnO) low-power microsensor for sub-ppm detection of NO₂ and H₂S in air at 200 °C. NO₂ emission is predominantly produced by the combustion processes of fossil fuels, while coal-fired power plants are the mai...

Oxygen adsorption at metal oxide (MOX) surfaces and the formation of sub-surface depletion zones in thin nanometric sheets of MOX materials are theoretically investigated. It is shown that—under conditions of sufficient oxygen mobility—th...

Colored titanium oxides are usually unstable in the atmosphere. Herein, a gray rutile titanium dioxide is synthesized by two-step calcination successively in a high-temperature reduction atmosphere and in a lower-temperature air atmosphere. The as-sy...

Lithium-rich manganese-based cathode materials (LRMs, Li_1.2Mn_0.54Ni_0.13Co_0.13O₂) are promising prospects for subsequent-generation lithium-ion batteries owing to their elevated operating voltage, large specific capacity, and affordability. Nonetheles...

Surface electron traps on semiconductor photoanodes mediate surface recombination and deteriorate the photoelectrochemical (PEC) water oxidation performance of the photoanode. Developing convenient methods to reduce surface electron traps is therefor...

Surface chemistry plays a major role in photocatalytic and photoelectrochemical processes taking place with the participation of TiO₂. The synthesis methods, surface characterizations, theoretical research methods, and hardware over the last decade g...

Many factors have been confirmed to affect ferroelectric phase formation in HfO₂-based thin films but there was still a lack of general view on describing them. This paper discusses the intrinsic parameters to stabilize the ferroelectric phase of HfO...

ABO₃ perovskite oxides are a versatile class of materials whose surfaces and interfaces play essential roles in sustainable energy technologies, including catalysis, solid oxide fuel and electrolysis cells, thermoelectrics, and energy-relevant oxide...

Studying catalysts in situ is of high interest for understanding their surface structure and electronic states in operation. Herein, we present a study of epitaxial manganite perovskite thin films (Pr_1−xCa_xMnO₃) active for the oxygen evolution reacti...

Ion beam irradiation-induced nanoporous structure formation was investigated on GaSb, InSb, and Ge surfaces via controlled point defect creation using a focused ion beam (FIB). ‎This paper compares the nanoporous structure formation under the same ex...

Understanding the reduction of CO₂ and the origin and evolution of early life on Earth is an important research endeavor. Pyrite, due to its semiconductor properties, is believed to play a pivotal role as a reactant or catalyst in converting reducing...

Metadynamics is a popular enhanced sampling method based on the recurrent application of a history-dependent adaptive bias potential that is a function of a selected number of appropriately chosen collective variables. In this work, using metadynamic...

At present, it is urgent to synthesize highly active ozone decomposition catalysts to cope with the ever-increasing ozone concentration in the atmosphere. In this study, a highly porous Cu₂O catalyst was prepared by using combined surfactants of trib...

Color centers in diamond have shown excellent potential for applications in quantum information processing, photonics, and biology. Here we report the optoelectronic investigation of shallow silicon vacancy (SiV) color centers in ultra-thin (7–...

Layered double hydroxides (LDHs) have potential applications for pollutant removal. Enhancing their pollutant removal ability by fully utilizing the synergistic effects of physical adsorption and chemical catalysis has received widespread attention....

Oxygen deficiency (O-vacancy) contributes to the photoefficiency of TiO₂ semiconductors by generating electron rich active sites. In this paper, the dispersion of O-vacancies in both bulk and surface of anatase and rutile phases was computationally i...

Copper oxides tend to agglomerate on the surface of CeO₂, with a high amount of Cu. In this study, a CeO₂ catalyst with a high CuO doping amount was treated with nitric acid to improve its catalytic performance for soot oxidation. The effect of acid...

This article is focusing on electrical functionalization of biomaterial’s surface to enhance its biocompatibility. It is an overview of previously unpublished results from a series of experiments concerning the effects surface electrical functi...

An important part of fundamental research in catalysis is based on theoretical and modeling foundations which are closely connected with studies of single-crystalline catalyst surfaces. These so-called model catalysts are often prepared in the form o...

Defect engineering in photocatalysts recently exhibits promising performances in solar-energy-driven reactions. However, defect engineering techniques developed so far rely on complicated synthesis processes and harsh experimental conditions, which s...

Hydrated anatase (101) titanium dioxide surfaces with oxygen vacancies have been studied using a combination of classical and ab initio molecular dynamics simulations. The reactivity of surface oxygen vacancies was investigated using ab initio calcul...

A high-performance zinc oxide/tin dioxide (ZnO/SnO₂) humidity sensor was developed using a simple solvothermal method. The sensing mechanism of the ZnO/SnO₂ humidity sensor was evaluated by analyzing its complex impedance spectra. The experimental re...

The basic mechanisms of laser interaction with synthetic diamond are reviewed. The characteristics of the main regimes of diamond surface etching are considered. In addition to the well-known graphitization and ablation processes, nanoablation and ac...

Supercapacitors are a kind of energy storage device that lie between traditional capacitors and batteries, characterized by high power density, long cycle life, and rapid charging and discharging capabilities. The energy storage mechanism of supercap...

Cerium dioxide (CeO₂) was pretreated with reduction and reoxidation under different conditions in order to elucidate the role of surface Ce⁴⁺ and oxygen vacancies in the catalytic activity for direct synthesis of dimethyl carbonate (DMC) from CO₂ and...

Manganese oxides (MnO_x) have attracted particular attention in the selective catalytic reduction of NO_x with NH₃ (NH₃-SCR) because of their excellent low-temperature activity. Herein, we prepared a highly efficient MnO₂ (MnO₂-M) catalyst through a fa...

A biogenic ZnO/Ag photoelectrode treated with atmospheric-pressure plasma was evaluated as an anode in a photo-assisted electroflotation system for the transformation of chromophoric pollutants in real industrial wastewater. ZnO was synthesized from...