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Atomic-scale simulations and microscopy experiments reveal copper surfaces restructure during CO₂ electroreduction, driven by CO adsorption, forming active sites adjacent to defects that are crucial for catalyst activity and product selectivity.

Pt-based catalysts are the state of the art for the oxygen reduction reaction. Now the three-dimensional local atomic structure of PtNi and Mo-doped PtNi nanoparticles is revealed via atomic electron tomography, and a local environment descriptor of catalytic activity is put forwards.

We investigate the mechanism underlying the sulfur reduction reaction that plays a central role in high-capacity lithium sulfur batteries, highlighting the electrocatalytic approach as a promising strategy for tackling the fundamental challenges associated with these batteries.

Scaling relations between the adsorption energies of reaction intermediates facilitate the computational design of catalysts. However, these relations are restricted to low-index surfaces and how they differ from surface to surface cannot be predicted. Structural sensitivity has now been incorporated into scaling relations by elucidating how they are affected by the coordination number of an adsorption site.

Identifying active catalysts for the conversion of alcohols into aldehydes or ketones and molecular hydrogen is highly desirable. Here the authors develop and validate against experiments a screening model based on DFT calculations and scaling relationships for identifying alcohol dehydrogenation catalysts.

The dynamic behaviour of low-nuclearity catalysts has major implications in their catalytic performance and is often overlooked. Here, it is shown how supported Rh catalysts undergo dynamic restructuring in response to gaseous products formed during steam reforming of methane.

Single-atom catalysts are widely investigated heterogeneous catalysts; however, the identification of the local environment of single atoms under experimental conditions is still challenging. Here, the authors clearly demonstrate that Rh single atoms adapt their local coordination and reactivity in response to various redox conditions.

Platinum plays a crucial role in various electrocatalytic systems, but its scarcity and cost limit its practical application. Now, a single-atom tailoring strategy applied to platinum nanowires maximizes their specific and mass activities for the hydrogen evolution and methanol and ethanol oxidation reactions.

The sluggish electrochemical kinetics of sulfur species remains a major hurdle for the broad adoption of lithium-sulfur batteries. Here, the authors construct an energy diagram of sulfur species to unveil their reaction pathways and propose a general strategy to accelerate electrochemical reactions.

The direct amination of alcohols with ammonia is a modern and clean route for the synthesis of amines. This joint theoretical and experimental study reveals the key factors governing the activity and selectivity to primary amines on metals, which are then used for the rational design of bimetallic catalysts.

The fundamental kinetics of the electrocatalytic sulfur reduction reaction, a complex 16-electron conversion process in lithium–sulfur batteries, is a topic that remains largely unexplored. Here, by directly profiling the activation energies in the multi-step reaction, the authors establish how the conversion kinetics differ for each step.

Supported CoO_x catalysts display higher reactivities towards CO oxidation, yet, corresponding catalytically active phases are still unclear, especially under reaction conditions. Here, by means of in-situ APXPS and ResPES, the authors demonstrate that the topographic restructuring and chemical restructuring occur on these CoO_x working catalysts, and also highlight the unique catalytic properties of Co³⁺ sites.

Rational catalyst design is crucial toward achieving more energy-efficient and sustainable catalytic processes. Here the authors report a data-driven approach for understanding catalytic reactions mechanisms in dilute bimetallic catalysts by combining X-ray absorption spectroscopy with activity studies and kinetic modeling.