Ciència dels Materials i Química Física: Envíos recientes
Mostrando ítems 1-20 de 1390
Nitrogen embedding enhances stability and activity of single-atom motifs of MXenes under anodic polarization
MXenes undergo water-mediated surface reconstruction under anodic polarization and spontaneously form single-atom centers, reminiscent of single-atom catalysts (SAC), which exhibit great potential for the oxygen evolution ...
Peroxymonosulfate activation on the S-scheme heterojunction Bi<sub>4</sub>O<sub>5</sub>I<sub>2</sub>/TiO<sub>2</sub> photoanode of a photocatalytic fuel cell for degradation of tetracyclines with green power generation.
Photocatalytic fuel cells (PFC) are green devices for simultaneous contaminant degradation and power generation. However, their performance is still limited due to the inefficient light capture and poor charge transfer at ...
Unlocking the predictive power of quantum-inspired representations for intermolecular properties in machine learning
The quest for accurate and efficient Machine Learning (ML) models to predict complex molecular properties has driven the development of new quantum-inspired representations (QIR). This study introduces MODA (Molecular ...
X-ray diffraction pattern analysis of CrFeCoNi high-entropy alloy deposited via cold spray
CrFeCoNi high-entropy alloy (HEA) powder with an equimolar composition was produced via gas atomization and applied as a coating using the cold-spray technique. X-ray diffraction patterns were analyzed to characterize the ...
Efficiency of Orthodontic Adhesives: Influence of Saliva and Shear Direction - in vitro study
This in vitro study evaluated the shear bond strength (SBS) and adhesive remnant index (ARI) of orthodontic molar tubes bonded using conventional, hydrophilic, and self-etch adhesives under dry and saliva-contaminated ...
Assessing the HClO/Fe^2+Fenton-like reaction for the degradation of metronidazole in a flow cell equipped with a Ti-Ru-Ir oxides anode
This work examines the electrochemical mineralization of metronidazole (MTZ) via the photoelectro-Fenton-like (PEF-like) process in a flow plant utilizing a filter-press electrolyzer with a Ti|Ti-Ru-Ir-oxides anode. The ...
Unveiling the challenge of evaporator design in clean water production promoted by superabsorbent hydrogels and sunlight
Climate change is affecting water availability and the supply. This situation is particularly worrying in Mediterranean area countries, where droughts are becoming increasingly long and severe. Herein, a superabsorbent ...
Highly Efficient Air Sterilization via Low-Temperature Interfacial Evaporation in Inductively Heated Superhydrophilic Ferromagnetic Filters
The scientific evidence supporting airborne transmission of pathogens in closed spaces highlights the inefficiency of current air circulation and filtration technologies (e.g., HEPA filters, UV, ozone, ionization) in ...
Multiscale study of the mechanism of catalytic CO<sub>2</sub> hydrogenation: role of the Ni(111) facets
The molecular mechanism of CO2 hydrogenation on a Ni(111) surface has been thoroughly investigated by means of periodic density functional theory calculations, including dispersion interactions, along with accurate kinetic ...
Mechanically activated kaolin replacing metakaolin in alkali-activated cement formulation
This work provides in-depth research on alkali-activated binder formulations, employing mechanically activatedkaolin (K-MA) as a substitute precursor for metakaolin (MK). The potential of K-MA to replace MK was evaluated ...
On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments
Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal ...
Tuning MXenes Towards Their Use in Photocatalytic Water Splitting
Finding appropriate photocatalysts for solar-driven water (H2O) splitting to generate hydrogen (H2) fuel is a challenging task, particularly when guided by conventional trial-and-error experimental methods. Here, density ...
GronOR: Scalable and Accelerated Non-Orthogonal Configuration Interaction for Molecular Fragment Wave Functions
GronOR is a program package for nonorthogonalconfiguration interaction calculations. Electronic wave functions are constructed in terms of antisymmetrized products of multiconfiguration molecular fragment wave functions. ...
Exploring the photoactive properties of promising MXenes for water splitting
The photoactive properties and effectiveness of a selected group of ten terminated MXenes—Sc2CT2, Y2CT2 (T = Cl, Br, S, and Se), Y2CI2 and Zr2CO2—has been deeply studied by means of density functional theory (DFT). Here ...
Thermal evaluation of polymorphic transitions in layered hybrid organic-inorganic perovskites for energy storage applications
Layered hybrid organic-inorganic perovskites (LHOIPs) have gained specific attention in applications such as optoelectronics. However, from the thermal perspective, these materials present a high potential for thermal ...
Life cycle assessment of the climate change impact of magnesium phosphate cements formulated with tundish deskulling waste compared to conventional cement
Ordinary Portland cement (OPC) production significantly contributes to greenhouse gas emissions due to high resource consumption and CO2 output. It is therefore imperative to investigate alternative cements, such as magnesium ...
New database of sustainable solid particle materials to perform a material-based design for a thermal energy storage in concentrating solar power
Renewable energies have surged worldwide, aiming to mitigate greenhouse gas emissions and reduce dependence on fossil fuels. Concentrated solar power (CSP) with thermal energy storage (TES) emerges as a viable alternative ...
Highly efficient singlet oxygen production in a cascade photoelectrocatalytic system for water decontamination
Singlet oxygen (¹O₂) demonstrates great potential for selective wastewater detoxification, which raises the appeal to achieve a controllable, mild, and efficient generation of this reactive species for water decontamination. ...
Durably Superhydrophobic Magnetic Cobalt Ferrites for Highly Efficient Oil–Water Separation and Fast Microplastic Removal
Microplastic pollution has become a primary global concern in the 21st century. Recyclable magnetic particles with micro-nanostructures are considered an efficient and economical way to remove microplastics from water. In ...
Development of hazelnut shell‑derived biochar to support a bifunctional MoCoelectrocatalyst for HER/OER in alkaline medium
Hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), the two concurrent reactions for the electrolytic production of green H2, require low-cost and sustainable electrocatalysts for their scale-up, as for ...
