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View article: Modeling electrochemical impedance spectroscopy of hydrogen complexes during hydrogen evolution on single-atom electrocatalysts
Modeling electrochemical impedance spectroscopy of hydrogen complexes during hydrogen evolution on single-atom electrocatalysts Open
View article: Tuning Crystal Growth of Colloidal Cs <sub>3</sub> Bi <sub>2</sub> I <sub>9</sub> Perovskite‐Like Nanocrystals via a Solvent‐Assisted Reprecipitation Approach
Tuning Crystal Growth of Colloidal Cs <sub>3</sub> Bi <sub>2</sub> I <sub>9</sub> Perovskite‐Like Nanocrystals via a Solvent‐Assisted Reprecipitation Approach Open
Lead‐free bismuth‐based perovskite‐like materials have emerged as promising alternatives to lead halide perovskites due to their enhanced stability and lower toxicity. Colloidal approaches for the synthesis of such materials offer the adva…
View article: Electrodeposited NiFe-succinate for the oxygen evolution reaction in anion exchange membrane water electrolysis
Electrodeposited NiFe-succinate for the oxygen evolution reaction in anion exchange membrane water electrolysis Open
View article: Functionalization-Driven Formation of TiO <sub>2</sub> /Ti <sub>2</sub> CT <sub> <i>x</i> </sub> Interfaces
Functionalization-Driven Formation of TiO <sub>2</sub> /Ti <sub>2</sub> CT <sub> <i>x</i> </sub> Interfaces Open
In this study, the nature of the interface between TiO2 and MXenes was systematically explored by using density functional theory and taking Ti2C as a case study. TiO2/MXene interfaces are emerging as poten…
View article: Role of Water in Modulating the Fe<sup>3+</sup>/Fe<sup>2+</sup> Redox Couple in Iron-Based Complexes and Single-Atom Catalysts
Role of Water in Modulating the Fe<sup>3+</sup>/Fe<sup>2+</sup> Redox Couple in Iron-Based Complexes and Single-Atom Catalysts Open
A key challenge in modeling electrocatalysis with single-atom catalysts (SACs) is accurately capturing the redox behavior of transition metals across oxidation states. This is particularly true for iron, a widely used element in such syste…
View article: Scaling relations and catalytic descriptor for the nitrogen reduction on single-atom catalysts
Scaling relations and catalytic descriptor for the nitrogen reduction on single-atom catalysts Open
View article: Copper Single‐Atom Catalyst for Efficient C─S Coupling in Thioether Synthesis
Copper Single‐Atom Catalyst for Efficient C─S Coupling in Thioether Synthesis Open
Carbon‐heteroatom cross‐coupling reactions have become indispensable tools in synthetic chemistry. However, the formation of carbon–sulfur (C─S) bonds, which are essential for producing thioethers used in pharmaceuticals, agrochemicals, an…
View article: Copper Single‐Atom Catalyst for Efficient C─S Coupling in Thioether Synthesis
Copper Single‐Atom Catalyst for Efficient C─S Coupling in Thioether Synthesis Open
Carbon‐heteroatom cross‐coupling reactions have become indispensable tools in synthetic chemistry. However, the formation of carbon–sulfur (C─S) bonds, which are essential for producing thioethers used in pharmaceuticals, agrochemicals, an…
View article: Photocatalytic C(sp3)–C(sp3) cross-coupling of carboxylic acids and alkyl halides using a nickel complex and carbon nitride
Photocatalytic C(sp3)–C(sp3) cross-coupling of carboxylic acids and alkyl halides using a nickel complex and carbon nitride Open
View article: Lithium‐Ion Solvation Shell in Polyvinylidene Difluoride‐Based Quasi‐Solid Electrolytes from Ab Initio Molecular Dynamics Simulations
Lithium‐Ion Solvation Shell in Polyvinylidene Difluoride‐Based Quasi‐Solid Electrolytes from Ab Initio Molecular Dynamics Simulations Open
The development of high‐performance lithium‐metal batteries has long been at the forefront of energy technologies, with the electrolyte often being the limiting factor directly affecting the performance and safety of the battery. Among sol…
View article: Single-Atom Catalysts on Goldene
Single-Atom Catalysts on Goldene Open
In single-atom catalysis, the interaction between isolated metal atoms and the supporting matrix plays a crucial role in determining the stability and reactivity of the system. This has driven the search for supporting materials, particula…
View article: A Career in Catalysis: Gianfranco Pacchioni
A Career in Catalysis: Gianfranco Pacchioni Open
View article: Resolving the Nanostructure of Carbon Nitride‐Supported Single‐Atom Catalysts (Small 23/2025)
Resolving the Nanostructure of Carbon Nitride‐Supported Single‐Atom Catalysts (Small 23/2025) Open
View article: An Adaptive Palladium Single-Atom Catalyst Enabling Reactivity Switching between Borylation and C–C Coupling
An Adaptive Palladium Single-Atom Catalyst Enabling Reactivity Switching between Borylation and C–C Coupling Open
The development of single-atom catalysts (SACs) with site-specific and tunable catalytic functionalities remains a highly desirable yet challenging goal in catalysis. In this study, we report a SAC featuring anisotropic coordination caviti…
View article: On the nature of K3Fe(CN)6 and K4Fe(CN)6 in aqueous environment: An ab-initio molecular dynamics study
On the nature of K3Fe(CN)6 and K4Fe(CN)6 in aqueous environment: An ab-initio molecular dynamics study Open
The electron transfer reaction is pivotal in several branches of science, ranging from electrochemistry to catalysis. A suitable model system to inspect to the nature of reactants and products during a charge transfer reaction is made by a…
View article: Tracking Charge Dynamics in a Silver Single-Atom Catalyst During the Light-Driven Oxidation of Benzyl Alcohol to Benzaldehyde
Tracking Charge Dynamics in a Silver Single-Atom Catalyst During the Light-Driven Oxidation of Benzyl Alcohol to Benzaldehyde Open
Understanding charge transfer in light-driven processes is crucial for optimizing the efficiency and performance of a photocatalyst, as charge transfer directly influences the separation and migration of photogenerated charge carriers and …
View article: CO2 Activation on Single-Atom Catalysts: Importance of the Supporting Matrix
CO2 Activation on Single-Atom Catalysts: Importance of the Supporting Matrix Open
Single-Atom Catalysis (SACs) is an emerging frontier with significant potential to bridge the gap between homogeneous and heterogeneous catalysis. Among various chemical processes of interest, the reduction of CO 2 (CO2RR) into valuable ch…
View article: Bifunctional Pd‐Pt Supported Nanoparticles for the Mild Hydrodeoxygenation and Oxidation of Biomass‐Derived Compounds
Bifunctional Pd‐Pt Supported Nanoparticles for the Mild Hydrodeoxygenation and Oxidation of Biomass‐Derived Compounds Open
The conversion of bio‐based molecules into valuable chemicals is essential for advancing sustainable processes and addressing global resource challenges. However, conventional catalytic methods often demand harsh conditions and suffer from…
View article: Modeling heterojunctions: a computational chemistry perspective
Modeling heterojunctions: a computational chemistry perspective Open
Modeling heterojunction photocatalysts with enhanced photocatalytic activity.
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: Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study
Hydrogen complexes on single-atom alloys: A combined DFT – Kinetic Monte Carlo study Open
Single-Atom Catalysts (SACs) are a new class of solid catalysts with potential applications in a wide spectrum of chemical reactions. The family of Single Atom Alloys (SAAs) is promising for hydrogen-related reactions. One interesting aspe…
View article: Decoding the Role of Adsorbates Entropy in the Reactivity of Single-Atom Catalysts
Decoding the Role of Adsorbates Entropy in the Reactivity of Single-Atom Catalysts Open
Single-atom catalysts (SACs) are rapidly gaining attention as a versatile class of materials that combine the advantages of both homogeneous and heterogeneous catalysis. A growing number of studies aim to identify potential new SACs or to …
View article: Design of Ni-coordinated MOF on stainless steel via electrodeposition as efficient and stable oxygen evolution electrode for alkaline water electrolysis
Design of Ni-coordinated MOF on stainless steel via electrodeposition as efficient and stable oxygen evolution electrode for alkaline water electrolysis Open
View article: Key Ingredients for the Modeling of Single‐Atom Electrocatalysts
Key Ingredients for the Modeling of Single‐Atom Electrocatalysts Open
Single‐atom catalysis is gaining interest also because of its potential applications in a broad spectrum of electrochemical reactions. The reactivity of single‐atom catalysts (SACs) is typically modeled with first principles approaches tak…
View article: Photocatalytic C(sp3)–C(sp3) cross-coupling of carboxylic acids and alkyl halides using a nickel complex and carbon nitride
Photocatalytic C(sp3)–C(sp3) cross-coupling of carboxylic acids and alkyl halides using a nickel complex and carbon nitride Open
Developing robust and reliable methods for constructing C(sp3)–C(sp3) bonds is critically important for synthesizing a diverse array of functionalized drug molecules. However, this reaction poses significant challenges from a chemical stan…
View article: Stability and Solvation of Key Intermediates of Oxygen Evolution on TiO<sub>2</sub>, RuO<sub>2</sub>, IrO<sub>2</sub> (110) Surfaces: A Comparative DFT Study
Stability and Solvation of Key Intermediates of Oxygen Evolution on TiO<sub>2</sub>, RuO<sub>2</sub>, IrO<sub>2</sub> (110) Surfaces: A Comparative DFT Study Open
Oxygen Evolution Reaction (OER) is a fundamental process, with gold standards like RuO 2 and IrO 2 . Recently, it was suggested that OER could go through unconventional intermediates, −O−H, −OO−H. −O−H is formed by the direct interaction o…
View article: CO2 electroreduction on single atom catalysts: Role of the local coordination
CO2 electroreduction on single atom catalysts: Role of the local coordination Open
Single Atom Catalysts (SACs) are a new frontier in catalysis, merging the positive aspects of both homogeneous and heterogenous catalysts. CO2 electrochemical reduction is a key reaction for the energy transition. In this work, we investig…
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: Impact of quantum size effects to the band gap of catalytic materials: a computational perspective*
Impact of quantum size effects to the band gap of catalytic materials: a computational perspective* Open
The evolution of nanotechnology has facilitated the development of catalytic materials with controllable composition and size, reaching the sub-nanometer limit. Nowadays, a viable strategy for tailoring and optimizing the catalytic activit…
View article: Stable, while Still Active? A DFT Study of Cu, Ag, and Au Single Atoms at the C<sub>3</sub>N<sub>4</sub>/TiO<sub>2</sub> Interface
Stable, while Still Active? A DFT Study of Cu, Ag, and Au Single Atoms at the C<sub>3</sub>N<sub>4</sub>/TiO<sub>2</sub> Interface Open
Hybrid DFT calculations are employed to compare the adsorption and stabilization of Cu, Ag, and Au atoms on graphitic C 3 N 4 and on the heterojunction formed by g‐ C 3 N 4 and TiO 2 . While Cu and Ag can be strongly chemisorbed in form of…