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This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
Polaritonic excitation and control in van der Waals (vdW) materials exhibit superior merits than conventional materials and thus hold new promise for exploring light matter interactions. In this work, we created vdW heterostructures…
Hydrogen, crucial for the green energy transition, poses a challenge due to its tendency to degrade surrounding wall materials. To harness hydrogen's potential, it is essential to identify materials' parameter(s) that modulate…
Adding thermal conductivity enhancements to increase thermal power in solid-liquid phase-change thermal energy storage modules compromises volumetric energy density and often times reduces the mass and volume of active phase change material…
Half-Heusler (HH) phases (space group F43m, Clb) are increasingly gaining attention as promising thermoelectric materials in view of their thermal stability, scalability, and environmental benignity as well as efficient power output. Until…
FePt/Fe3O4 nanoparticles can be used as building blocks to obtain, upon thermal annealing, magnetic nanocomposites with combined magnetic properties. Although the pre- and post-annealed samples are usually well characterized, a detailed…
Multiwalled carbon nanotubes (MWCNTs) are decorated with Pt nanoparticles by a "layer-by-layer" approach using poly (sodium 4-styrene sulfonate) (PSS) and poly (diallyl dimethylammonium chloride) (PDDA). Transmission electron microscopy…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
Tunable dielectric meta-surface nanostructures offer incredible performance in optical application due to their extraordinary tunability of the polarization and engineering the dispersion of light with low loss in infrared range. In this…
The pH value in bioethanol is a quality control parameter related to its acidity and to the corrosiveness of vehicle engines when it is used as fuel. In order to verify the comparability and reliability of the measurement of pH in…
We study the thermoelectric properties of three-dimensional topological insulators in magnetic fields with many holes (or pores) in the bulk. We find that at high density of these holes in the transport direction the thermoelectric figure…
Heterogeneous catalysts consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
Weyl semimetals combine topological and semimetallic effects, making them candidates for interesting and effective thermoelectric transport properties. Here, we present experimental results on polycrystalline NbP, demonstrating the…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
An organometallic powder (platinum (II) acetylacetonate) is decomposed in the post-discharge of an atmospheric RF plasma torch to deposit Pt nanoparticles on carbon black supports. The resulting nanohybrid materials are characterized by…
Cubic zinc oxide (rs-ZnO), metastable under normal conditions, was synthesized from the wurtzite modification (w-ZnO) at 7.7 GPa and ~800 K in the form of nanoparticles isolated in the NaCl matrix. The phase transition rs-ZnO \rightarrow…
Tailoring nanoparticles composition and morphology is of particular interest for improving their performance for catalysis. A challenge of this approach is that the nanoparticles optimized initial structure often changes during use.…
It has been known for many years that metallic nanoparticles can catalyse various chemical reactions, both in the dark and under illumination, through different mechanisms. In the last decade or so, many claims of plasmon-assisted "hot"…
Single-atom catalysts represent an essential and ever-growing family of heterogeneous catalysts. Recent studies indicate that besides the valuable catalytic properties provided by single-atom active sites, the presence of single-atom sites…