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Understanding how copper nanoparticles evolve under electrochemical conditions is crucial for the development of selective CO₂ reduction electrocatalysts. Here the authors prepare well-defined nanocrystals and use advanced operando imaging and spectroscopic techniques to reveal the Cu–CO species-driven dynamic evolution of Cu electrodes.

It is not well-understood how nanoscale variations in surface structures impact the ordering of the first few wetting layers on oxide surfaces. Here, the authors employ a model surface, a hydroxylated iron oxide film, which allows direct probing of the impact of hydroxyl groups on the adsorbed water molecules.

Generating stable single-atom catalysts is far from straightforward and can involve complicated preparation procedures. Now, mononuclear gold oxo-clusters formed in alkaline solutions through a facile one-pot synthesis are shown to catalyse the heterogeneous methanol self-coupling reaction to methyl formate and hydrogen. The intrinsic activity is the same for both supported and unsupported gold catalysts.

To produce hydrogen by reforming hydrocarbons, efficient catalysts capable of removing carbon monoxide are needed. This can now be achieved via a preferential oxidation mechanism using nanoparticle catalysts consisting of a ruthenium core covered with platinum.

While transition metal nitrides are promising low-cost electrocatalysts for the oxygen reduction reaction in alkaline media, a fundamental understanding of their activity is still lacking. Here MnN nanocuboids with well-defined surface structures are investigated, providing atomistic insight and mechanistic understanding.

Trial and error has been the traditional method of finding the best catalyst for a reaction. A computational approach can reduce the lab work required.

The electric field created at an electrode–electrolyte interface can polarize the electrode’s surface and nearby molecules. Although its effect can be countered by an applied potential, quantifying the value of this potential is difficult. An optical method for determining the potential of zero charge at an electrochemical interface is now presented.

Nematic liquid crystals have potential as sensors for various molecules. Here, the authors present a computational chemistry model for describing the detection of a warfare agent by liquid crystals, opening the door for the atomic-scale design of sensitive and selective chemoresponsive systems.

Core-shell catalysts can enhance activity while reducing the loading of expensive catalyst materials. Here, the authors report a palladium@platinum system in which the platinum shells evolve into a corrugated structure with compressive strains, with subsequent enhancement of oxygen reduction activity.

Creating predictable, controllable nanoparticles relies on a mechanistic understanding of their synthesis. Here, through integrated in situ liquid microscopy and first-principles calculations, the authors elucidate the atomistic details involved in the formation of colloidal core-shell nanoparticles.

Stable free-standing two-dimensional Bi monolayer (Bismuthene) structures have been predicted theoretically, but never realized experimentally. Here, the authors show a large-scale synthesis of free-standing Bismuthene and its electrocatalytic activity for CO₂ reduction to formate.

MoS₂ nanoparticles catalyze the extraction of heteroatom S in hydrocarbons by adsorption onto S vacancies. Here, the authors show that S vacancy properties are highly site sensitive and that adsorption of thiophene leads to self-generation of a more open double vacancy site.

Deployment of proton-exchange membrane fuel cells is limited by the durability of Pt-nanoscale catalysts during cathodic oxygen reduction reactions. Dissolution processes on single crystalline and thin film surfaces are now correlated leading to the design of PtAu catalysts with suppressed dissolution.

Understanding adsorbate-induced phenomena and leveraging them in the design of improved catalysts presents an exciting challenge that is only beginning to be addressed. This Review explores how cutting-edge computations, combined with in situ and operando experiments, can unravel the dynamic interplay between adsorbates and catalysts, and how these interactions can be used for rational catalyst design.