Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

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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 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 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 ...

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 ...

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, ...

A reversible photo-electrochemical device operating under concentrated irradiation could offer a stand-alone solution for producing solar fuel (in photo-driven electrolysis mode) and power (in fuel cell mode). This strategy would present the advantage of h ...

Microplastics, especially aged microplastics can become vectors of metals from environment to organisms with potential negative effects on food chain. However, a few studies focused on the bioavailability of adsorbed metals and most studies related to aged ...

JUK-8 ([Zn(oba)(pip)]n, oba2- = 4,4 '-oxybis(benzenedicarboxylate), pip = 4-pyridyl-functionalized benzene-1,3-dicarbohydrazide) is a hydrolytically stable flexible metal-organic framework. Owing to its unusual adsorptive properties, JUK-8 can be considere ...

Industrial chemistry heavily relies on traditional separation methods which are both energy-demanding and environmentally detrimental. This thesis addresses critical separation challenges, specifically carbon capture applications and the separation of ethy ...

Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

The value of operando and in situ characterization methodologies for understanding electrochemical systems under operation can be inferred from the upsurge of studies that have reported mechanistic insights into electrocatalytic processes based on such mea ...

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

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 ...

Removal of trace CO impurities is an essential step in the utilization of Hydrogen as a clean energy source. While various solutions are currently employed to address this challenge, there is an urgent need to improve their efficiency. Here, we show that a ...

Metal hydrides are an interesting group of chemical compounds, able to store hydrogen in a reversible, compact and safe manner. Among them, A(2)B(7)-type intermetallic alloys based on La-Mg-Ni have attracted particular attention due to their high electroch ...

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

Non-noble metal catalysts (NNMCs) hold the potential to replace the expensive Pt-based materials currently used to speed up the oxygen reduction reaction (ORR) in proton exchange membrane fuel cell (PEMFC) cathodes, but they feature poor durability that in ...

The depletion of fossil fuel sources has encouraged the authorities to use renewable resources such as wind energy to generate electricity. A backup/storage system can improve the performance of wind turbines, due to fluctuations in power demand. The novel ...

Solar energy is the most abundant energy source, harnessing solar energy holds the solution to the challenge of increasing global energy demand and reducing our dependence on fossil fuels. Photovoltaics which directly convert solar energy into electricity ...

The removal of organophosphorus (OP) herbicides fromwater hasbeen studied using adsorptive removal, chemical oxidation, electrooxidation,enzymatic degradation, and photodegradation. The OP herbicide glyphosate(GP) is one of the most used herbicides worldwi ...

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

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

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

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

Deep learning-based recommendation system for metal-organic frameworks (MOFs)

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Reversible photo-electrochemical device for solar hydrogen and power generation

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Co-Adsorption of Alcohols and Water in JUK-8 Studied Using Quasi-Equilibrated Thermodesorption

Harnessing Porous Materials for Efficient Gas Capture: A Computational Exploration of Structure, Function, and Workflow Automation

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

Insights into Electrocatalyst Transformations Studied in Real Time with Electrochemical Liquid-Phase Transmission Electron Microscopy

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Mg-incorporated sorbent for efficient removal of trace CO from H2 gas

The Effect of Y Content on Structural and Sorption Properties of A(2)B(7)-Type Phase in the La-Y-Ni-Al-Mn System

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Decoupling the Contributions of Different Instability Mechanisms to the PEMFC Performance Decay of Non-noble Metal O2-Reduction Catalysts

Lab-Scale Investigation of the Integrated Backup/Storage System for Wind Turbines Using Alkaline Electrolyzer

Photoelectrochemical Cell Engineering for Solar Energy Conversion

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces