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View article: Specific insights on the synergistic role of metal and acid sites of low loading Pd(PVA)/zeolite catalysts for furfural hydrogenation
Specific insights on the synergistic role of metal and acid sites of low loading Pd(PVA)/zeolite catalysts for furfural hydrogenation Open
View article: Fe─Co Synergism in the Heterogeneous Catalytic Conversion of Cyclohexane to KA Oil
Fe─Co Synergism in the Heterogeneous Catalytic Conversion of Cyclohexane to KA Oil Open
The oxidation of cyclohexane is a crucial bulk process to produce cyclohexanol and cyclohexanone (KA oil), used for the synthesis of adipic acid and further polyamide fibers and plastics production. The industrial process is carried out at…
View article: Understanding the interfacial changes of PtCo3O4 catalysts during the dehydrogenation of ammonia borane
Understanding the interfacial changes of PtCo3O4 catalysts during the dehydrogenation of ammonia borane Open
The redox properties of oxides are critical in catalysis and can be modified at the interface between oxides and metals; as a consequence, working catalysts can be reconstructed. Herein, the influence of metal-support interactions on the i…
View article: H<sub>2</sub> Production from Ammonia Borane: Integrating Experiments, Computational Fluid Dynamics, and Statistical Analysis for Predicting and Optimizing Process and Reactor Design
H<sub>2</sub> Production from Ammonia Borane: Integrating Experiments, Computational Fluid Dynamics, and Statistical Analysis for Predicting and Optimizing Process and Reactor Design Open
In this study, an iridium catalyst (Ir/Ni 10 Ce) was used for the catalytic hydrolysis of ammonia borane (AB). The parameters tested were temperature, stirring rate, AB concentration, and AB‐to‐catalyst molar ratio. By integrating a simple…
View article: NMR relaxometry investigation about the role of a protective silica layer on Pd/C catalyst
NMR relaxometry investigation about the role of a protective silica layer on Pd/C catalyst Open
View article: Capping Agent, Solvent, and Nanoparticle Interactions: Driving Selectivity for Biomass Transformations
Capping Agent, Solvent, and Nanoparticle Interactions: Driving Selectivity for Biomass Transformations Open
It is well‐established that tailoring the structural properties of nanoparticles, for example, their size, shape, available active surface, and interaction with metal oxide supports, imparts significant control on catalytic transformations…
View article: Experimental and Computational Fluid Dynamics Studies on Hydrous Hydrazine Decomposition over the Ir/Ni<sub>10</sub>Ce Catalyst
Experimental and Computational Fluid Dynamics Studies on Hydrous Hydrazine Decomposition over the Ir/Ni<sub>10</sub>Ce Catalyst Open
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View article: Direct styrene hydrogenation on a metal-free boron–nitrogen doped carbon catalyst
Direct styrene hydrogenation on a metal-free boron–nitrogen doped carbon catalyst Open
Direct styrene hydrogenation with isopropanol on a metal-free catalyst.
View article: Tuning Silica Acidity with Ammonium Fluoride: Boosting Iridium Catalyst Performance in Furfural Hydrogenation
Tuning Silica Acidity with Ammonium Fluoride: Boosting Iridium Catalyst Performance in Furfural Hydrogenation Open
View article: Influence of the Au-Ag morphology in the electrocatalytic reduction of organic halides
Influence of the Au-Ag morphology in the electrocatalytic reduction of organic halides Open
View article: Studying the formation and the final structure of AuPt bimetallic systems by cyclic voltammetry
Studying the formation and the final structure of AuPt bimetallic systems by cyclic voltammetry Open
View article: Effect of Support Functionalization on Catalytic Direct Hydrogenation and Catalytic Transfer Hydrogenation of Muconic Acid to Adipic Acid
Effect of Support Functionalization on Catalytic Direct Hydrogenation and Catalytic Transfer Hydrogenation of Muconic Acid to Adipic Acid Open
The liquid-phase hydrogenation of muconic acid (MA) to produce bio-adipic acid (AdA) is a prominent environmentally friendly chemical process, that can be achieved through two distinct methodologies: catalytic direct hydrogenation using mo…
View article: Electrochemical Nitrogen Reduction Reaction from Ab Initio Thermodynamics: Single versus Dual Atom Catalysts
Electrochemical Nitrogen Reduction Reaction from Ab Initio Thermodynamics: Single versus Dual Atom Catalysts Open
The electrochemical nitrogen reduction reaction (NRR) is a key process for the energy transition. Transition metal atoms atomically dispersed on a solid support represent a promising approach to the design of new catalytic materials. The i…
View article: Key Ingredients for the Screening of Single Atom Catalysts for the Hydrogen Evolution Reaction: The Case of Titanium Nitride
Key Ingredients for the Screening of Single Atom Catalysts for the Hydrogen Evolution Reaction: The Case of Titanium Nitride Open
A computational screening of Single Atom Catalysts (SACs) bound to titanium nitride (TiN) is presented, for the Hydrogen Evolution Reaction (HER), based on density functional theory. The role of fundamental ingredients is explored to accou…
View article: Metal-Free Catalytic Conversion of Veratryl and Benzyl Alcohols through Nitrogen-Enriched Carbon Nanotubes
Metal-Free Catalytic Conversion of Veratryl and Benzyl Alcohols through Nitrogen-Enriched Carbon Nanotubes Open
Nitrogen-rich carbon nanotubes NCNT700 and NCNT800 were prepared using the chemical vapor deposition method (CVD). The catalysts were characterized via high-resolution transmission electron microscopy (HRTEM) and X-ray photoelectron spectr…
View article: Formic Acid Decomposition Using Palladium-Zinc Preformed Colloidal Nanoparticles Supported on Carbon Nanofibre in Batch and Continuous Flow Reactors: Experimental and Computational Fluid Dynamics Modelling Studies
Formic Acid Decomposition Using Palladium-Zinc Preformed Colloidal Nanoparticles Supported on Carbon Nanofibre in Batch and Continuous Flow Reactors: Experimental and Computational Fluid Dynamics Modelling Studies Open
The need to replace conventional fuels with renewable sources is a great challenge for the science community. H2 is a promising alternative due to its high energy density and availability. H2 generation from formic acid (FA) decomposition …
View article: New scaling relationships for the oxygen evolution reaction on single atom catalysts
New scaling relationships for the oxygen evolution reaction on single atom catalysts Open
Single atom catalysis is relatively new frontier in catalysis with potential application in several critical chemical processes, such as water splitting reactions. Single atom catalysts (SACs) are analogues of coordination chemistry compou…
View article: Single-atom electrocatalysis from first principles: Current status and open challenges
Single-atom electrocatalysis from first principles: Current status and open challenges Open
Single-atom catalysts (SACs) are heterogenous catalysts with elements in common with coordination compounds. We discuss some fundamental elements required for the successful computational modeling of SACs for electrocatalytic applications.…
View article: CO<sub>2</sub> Activation on Cu/TiO<sub>2</sub> Nanostructures: Importance of Dual Binding Site
CO<sub>2</sub> Activation on Cu/TiO<sub>2</sub> Nanostructures: Importance of Dual Binding Site Open
CO 2 adsorption and activation on Cu single atom catalysts and Cu nanoclusters supported on the (110) surface of rutile and on the (101) surface of anatase TiO 2 have been investigated by means of first principles electronic structure calc…
View article: Hydrogen complexes on single atom alloys: classical chemisorption <i>versus</i> coordination chemistry
Hydrogen complexes on single atom alloys: classical chemisorption <i>versus</i> coordination chemistry Open
Single Atom Alloys (SAAs) represent one of the most promising classes of heterogeneous catalysts.
View article: New Scaling Relationships for the Oxygen Evolution Reaction on Single Atom Catalysts
New Scaling Relationships for the Oxygen Evolution Reaction on Single Atom Catalysts Open
View article: Effects of oxygen functionalities on hydrous hydrazine decomposition over carbonaceous materials
Effects of oxygen functionalities on hydrous hydrazine decomposition over carbonaceous materials Open
The structure-activity relationship of oxygen functionalities on carbon materials for the hydrazine decomposition reaction was elucidated by combining experiments and modelling, revealing carbon-oxygen double groups as active sites.
View article: Hydrogen and oxygen evolution reactions on single atom catalysts stabilized by a covalent organic framework
Hydrogen and oxygen evolution reactions on single atom catalysts stabilized by a covalent organic framework Open
Catalytic activity for HER and OER of SAC made by TM atoms embedded in COF were investigated. They often form stable unconventional intermediates, and these species can be more stable than classical HER and OER adducts.
View article: Disclosing the leaching behaviour of Pd@CMK3 catalysts in formic acid decomposition by electron tomography
Disclosing the leaching behaviour of Pd@CMK3 catalysts in formic acid decomposition by electron tomography Open
Electron tomography has been used to quantitatively evaluate a Pd@CMK3 catalyst during formic acid decomposition in batch and fixed bed reactors. Differences in the Pd distribution on internal and external surfaces are discussed in terms o…
View article: Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts?
Does the Oxygen Evolution Reaction follow the classical OH*, O*, OOH* path on single atom catalysts? Open
View article: Enhanced stability of sub-nanometric iridium decorated graphitic carbon nitride for H<sub>2</sub> production upon hydrous hydrazine decomposition
Enhanced stability of sub-nanometric iridium decorated graphitic carbon nitride for H<sub>2</sub> production upon hydrous hydrazine decomposition Open
A combination of computational and experimental studies demonstrates that g-CN is able to stabilize subnanometric Ir particles during the production of H 2 from hydrous hydrazine.
View article: Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional
Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional Open
The most widely used approach to predict catalytic activity is density functional theory, whose results however depend on the adopted exchange‐correlation functional. In this work, the role played by the functional in predicting the activi…
View article: Furfural Adsorption and Hydrogenation at the Oxide‐Metal Interface: Evidence of the Support Influence on the Selectivity of Iridium‐Based Catalysts
Furfural Adsorption and Hydrogenation at the Oxide‐Metal Interface: Evidence of the Support Influence on the Selectivity of Iridium‐Based Catalysts Open
Here, tetrakis(hydroxymethyl)phosphonium chloride‐protected colloidal iridium nanoparticles were deposited by sol‐immobilisation on three different supports (CeO 2 , NiO and TiO 2 ) and were investigated for the liquid‐phase direct hydroge…
View article: Does the Oxygen Evolution Reaction Follow the Classical Oh*, O*, Ooh* Path on Single Atom Catalysts?
Does the Oxygen Evolution Reaction Follow the Classical Oh*, O*, Ooh* Path on Single Atom Catalysts? Open
View article: Selective decomposition of hydrazine over metal free carbonaceous materials
Selective decomposition of hydrazine over metal free carbonaceous materials Open
A single vacancy defect was found as the active site in the selective hydrazine decomposition reaction, producing 89% of hydrogen.