Energy-based descriptors for photo-catalytically active metal–organic framework discovery

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Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes. Immobilizing the active Lewis sites to a solid support, especially to porous scaffolds, ...

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 ...

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 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 ...

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 ...

This work presents a recommendation system for metal-organic frameworks (MOFs) inspired by online content platforms. By leveraging the unsupervised Doc2Vec model trained on document-structured intrinsic MOF characteristics, the model embeds MOFs into a hig ...

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 ...

The design of metal-organic frameworks (MOFs) having large pore sizes and volumes often requires the use of complex organic ligands, currently synthesized using costly and time-consuming palladium-catalyzed coupling chemistry. Thus, in the present work, a ...

Metal-organic frameworks (MOFs) host intrinsically porous structure and rich structural and chemical features. Several MOFs with pore aperture comparable to the size of gas molecules have attracted interest to form the selective layer of membranes. Synthes ...

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

The rising atmospheric level of carbon dioxide, CO2, contributes to climate change and poses urgent need to find scalable solutions both to decrease its emissions and to be able to recycle it, if the goals of Paris Agreement to limit the temperature rise a ...

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

Metal-organic frameworks (MOFs) have firmly established in the field of porous materials since their early discovery in the 1990s. With a plethora of applications, these materials offer endless possibilities owing to their tunable, modular nature. The vast ...

A few months before the COVID-19 pandemic, Pierre Vogel and Kendall N. Houk published with a new textbook Wiley-VCH, "Organic Chemistry: Theory, Reactivity, and Mechanisms in Modern Synthesis", with a foreword from the late Roberts H. Grubbs. The book demo ...

Defect engineering in heterostructured carbon-based electrode materials has evolved as an emerging strategy to boost the electrocatalytic activity. Herein, a facile single-step route is reported to synthesize novel N-coordinated bimetal doped graphitic car ...

Generating value, in the form of functional chemicals, from biomass is a critical need of today. It is expected that replacing petroleum with biomass as the source of many commodity and fine chemicals can lead the transition away from a fossil-fuel based e ...

Metal-organic Frameworks (MOFs) are a class of crystalline porous materials with exceptionally high surface area, chemical tunability and stability. Due to alarming CO2 emission and global concern, research is focused on developing porous materials like MO ...

Hybrid materials constructed from the assembly of inorganic building blocks and organic linkers have shown unique properties and applications. Superstructures of semiconductor magic-sized nanoclusters linked by diamines now join this class of materials. ...

The main focus of this thesis is the exploration of inorganic and metal-organic heterogeneous catalysts for hydrogen (H2) energy applications. In particular, we investigated metal nanoparticles (NPs) and metal-organic frameworks (MOFs) for their employment ...

Hydrogen fuel cell is a promising green technology that transforms the chemical energy in hydrogen into electricity. Currently, most of the efforts are focused on developing proton exchange membrane fuel cells (PEMFCs), however they are heavily dependent o ...

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

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