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While phase-change materials (PCMs) composed of chalcogenide have different crystallization mechanisms (CM), such as nucleation-dominated Ge2Sb2Te5 (GST) and growth-dominated GeTe (GT), revealing the essential reason of CM as well as the…
Current advancements in battery technologies require electrodes to combine high-performance active material such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and…
Catalysts of carbon monoxide oxidation were synthesized by deposition of platinum on titanium nitride (TiN). Two substrates with an average particle size of 18 and 36 nm were obtained by hydrogen reduction of titanium tetrachloride in a…
MXenes, a family of two-dimensional transition metal carbides and nitrides, have various tunable physical and chemical properties. Their diverse prospective applications in electronics and energy storage devices have triggered great…
Topochemically transforming layered non-van der Waals solid into two dimensional (2D) materials involves selective etching reactions with atomic precision. The element-specific, structure-sensitive etching at nanoscale urgently requires…
The synthesis of transition metal dichalcogenides (TMDs) has been a primary focus for 2D nanomaterial research over the last 10 years, however, only a small fraction of this research has been concentrated on transition metal ditellurides.…
Magnetic fields have been regarded as an additional stimulus for electro- and photocatalytic reactions, but not as a direct trigger for catalytic processes. Multiferroic/magnetoelectric materials, whose electrical polarization and surface…
Amidst the growing importance of hydrogen in a sustainable future, it is crucial to develop coatings that can protect hydrogen-sensitive system components in reactive hydrogen environments. However, the prediction of the chemical stability…
MXenes are technologically interesting 2D materials that show potential in numerous applications. The properties of the MXenes depend at large extent on the selection of elements that build the 2D MX-layer. Another key parameter for tuning…
The capacity of Ti-capped sp carbon atomic chains for use as hydrogen storage media is studied using first-principles density functional theory. The Ti atom is strongly attached at one end of the carbon chains via d-p hybridization, forming…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
Complete catalytic oxidation of methane is an effective strategy for greenhouse gas mitigation and clean energy conversion; yet, ensuring both high catalytic activity and stability with palladium-based catalysts remains a challenge. In the…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
MXenes are a rapidly growing family of 2D materials that exhibit a highly versatile structure and composition, allowing for significant tuning of the material properties. These properties are, however, ultimately limited by the surface…
We performed the non-local thermodynamic equilibrium (non-LTE) calculations for Ti I-II with the updated model atom that includes quantum-mechanical rate coefficients for inelastic collisions with hydrogen atoms. We have calculated for the…
Hydrogen evolution reaction (HER) has emerged as a promising technique for the production of clean and sustainable energy. In recent years, researchers have been exploring various materials for efficient HER activity. In this study, we…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
Penta-graphene (PG) has been identified as a novel 2D material with an intrinsic bandgap, which makes it especially promising for electronics applications. In this work, we use first-principles lattice dynamics and iterative solution of the…
Multi-component metal nanoparticles (NPs) are of paramount importance in the chemical industry, as most processes therein employ heterogeneous catalysts. While these multi-component systems have been shown to result in higher product…
MXenes are a family two-dimensional transition metal carbide and nitride materials, which often exhibit very good metallic conductivity and are thus of great interest for applications in, e.g., flexible electronics, electrocatalysis, and…