Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

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Single-atom catalysts (SACs) present a promising subclass of classic heterogeneous catalysts by maximizing metal dispersion and enhancing efficiency. Although high-density SACs (HD-SACs) are reported, their synthesis is typically constrained to specific me ...

Conversion of sunlight to a chemical fuel through photoelectrochemical (PEC) water splitting is deemed to be a promising solution to satisfy future energy needs. In this study, a photoanode based on the triple heterojunction of MoS2/graphene quantum dots/Z ...

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Ordered two-dimensional (2D) materials hosting Å-scale pores are highly promising for enabling challenging separation, thanks to well-defined pore geometry resulting in tight confinement of ions when hosted inside the pore. In addition, the 2D nature of th ...

Hybrid nanocomposites including quantum dots (QDs) and molecular dyes offer tunability of charge and energy transfer processes, which are attractive for applications spanning from light-emitting devices to photocatalysis and photon upconversion. Core@shell ...

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

Understanding metal surface reconstruction is of the utmost importance in electrocatalysis, as this phenomenon directly affects the nature of available active sites. However, its dynamic nature renders surface reconstruction notoriously difficult to study. ...

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Single-layer graphene, hosting a high density of functionalized molecular-sieving atom-thick pores, is considered to be an excellent material for gas separation membranes. These functionalized atom-thick pores enable the shortest transport pathway across t ...

The combination of several interesting characteristics makes metal-organic frameworks (MOFs) a highly sought-after class of nanomaterials for a broad range of applications like gas storage and separation, catalysis, drug delivery, and so on. However, the e ...

The design and discovery of potential novel materials is critical for the advancement of climate change mitigation technologies. In this respect, metal-organic frameworks (MOFs) have received considerable attention over the last two decades. The combinatio ...

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

Metal-porphyrins are studied intensively due their potential applications, deriving from the variety of electronic and chemical properties, tunable by selecting metal centers and functional groups. Metalation, de- and trans-metalation processes are fundame ...

This dataset accompanies the publication "Best practices in measuring absorption at the macro- and microscale" published in APL Photonics. The data can be used to reproduce original plots in figures 1-4 in the main text and all original plots in the suppor ...

Metal-organic frameworks (MOFs) are a rapidly growing class of materials that offer great promise in various applications. However, the synthesis remains challenging: for example, a range of crystal structures can often be accessed from the same building b ...

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

High-throughput testing of photoelectrochemical cells and materials under well-defined operating conditions can accelerate the discovery of new semiconducting materials, the characterization of the phenomena occurring at the semiconductor-electrolyte inter ...

The need for sustainable and reliable decontamination methods is driven by concerns regarding antibiotic resistance, as well as environmental and cost -efficiency challenges associated with traditional methods. Plasmaactivated water (PAW) holds significant ...

Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

Chattez avec Graph Search

Polycondensation as a Universal Method for Preparing High-density Single-atom Catalyst Libraries

Decoration of ZnO Nanorod Arrays with Heterojunction of Graphene Quantum Dots and MoS2 Nanoparticles for Photoelectrochemical Water Splitting

Automated all-functionals infrared and Raman spectra

Crystal, defect, and morphology engineering of porous two-dimensional materials for ionic separation

C-ald-grown Metal Oxide Shell Enables Distance-independent Triplet Energy Transfer From Quantum Dots to Molecular Dyes

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

Solution-based Cu+ transient species mediate the reconstruction of copper electrocatalysts for CO2 reduction

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Functionalized Å-scale Pores in Graphene for Carbon Capture

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

A diversity-driven discovery of potential nanoporous materials for energy-related applications

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Stabilization versus competing de-metalation, trans-metalation and (cyclo)-dehydrogenation of Pd porphyrins at a copper surface

Dataset to accompany publication "Best practices in measuring absorption at the macro- and microscale"

How Reproducible is the Synthesis of Zr-Porphyrin Metal-Organic Frameworks? An Interlaboratory Study

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Surface segregation in high-entropy alloys from alchemical machine learning

High-throughput parallel testing of ten photoelectrochemical cells for water splitting: case study on the effects of temperature in hematite photoanodes

Implementing water recirculation in a novel portable plasma-activated water reactor enhances antimicrobial effect against Escherichia coli