Resolving the Nanostructure of Carbon Nitride-Supported Single-Atom Catalysts.

Single-atom catalysts (SACs) are gathering significant attention in chemistry due to their unique properties, offering uniform active site distribution and enhanced selectivity. However, their precise structure often remains unclear, with multiple models proposed in the literature. Understanding the coordination environment of the active site at the atomic level is crucial for explaining catalytic activity.

Key Ingredients for the Screening of Single Atom Catalysts for the Hydrogen Evolution Reaction: The Case of Titanium Nitride.

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 account for a reliable screening of SACs. Namely, the formation of H-complexes besides the classical H one impacts the predicted HER activity, in line with previous studies on other SACs.

Probing the Surface of Oxide Nanoparticles Using DNP-Enhanced High-Resolution NMR of Quadrupolar Nuclei.

The surfaces of nanomaterials with applications in optoelectronics and catalysis control their physicochemical properties. NMR spectroscopy, enhanced by dynamic nuclear polarization (DNP), is a powerful approach to probe the local environment of spin-1/2 nuclei near surfaces. However, this technique often lacks robustness and resolution for half-integer quadrupolar nuclei, which represent more than 66% of the NMR-active isotopes.

CO electroreduction on single atom catalysts: the role of the DFT functional.

One key process involving single atom catalysts (SACs) is the electroreduction of CO to fuels. The chemistry of SACs differs largely from that of extended catalytic surfaces, presenting an opportunity to improve the ability to activate very stable molecules, such as CO. In this work, we performed a density functional theory (DFT) study of CO activation on a series of SACs, focusing on the role played by the adopted functional in activity predictions.

Copper Single Atoms Chelated on Ligand-Modified Carbon for Ullmann-Type C-O Coupling.

Invited for this month's cover is the group of Gianvito Vilé at the Politecnico di Milano. The ChemSusChem cover image depicts in an artistic manner the concept of ligand entrapping of isolated metals to design single-atom catalysts. The Research Article itself is available at 10.