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To mitigate the lattice mismatch between GaN and Si in LEDs, AlN layers can be used as intermediary buffers. Here the authors identify a stable Si(320)/AlN interface with excellent thermal conductance using machine-learning-based structure predictions.

Main-group analogues to fullerene-C₆₀ have been predicted theoretically many times. Now, B₄₀⁻ has been observed using photoelectron spectroscopy and, with its neutral analogue, B40, confirmed computationally. In contrast to fullerene-C₆₀, the all-boron fullerene (or borospherene) features triangles, hexagons and heptagons, bonded uniformly by delocalized σ and π bonds over the cage surface.

While the ligand coordination microenvironment surrounding catalytic centres influences reactivity, dynamic oxygen reconstruction during water oxidation electrocatalysis complicates structure-based mechanistic insights. Now the in situ formation of lattice O–O ligands has been shown to activate Fe centres in metal oxides and hydroxides, thereby enhancing their oxygen evolution reaction activity.

The active site of a solid catalyst depends strongly on the specific reaction. Here, the authors reveal distinct active sites for CO₂ and CO hydrogenation to methanol over ZnO-ZrO₂, using experimental surface kinetics, structural characterization, and theoretical modeling.

Proton exchange membrane water electrolysers require the development of active, stable and cost-effective catalysts for water oxidation. Now, a Ru/α-MnO₂ catalyst with in-situ-formed arrays of Ru atoms is presented for acidic water oxidation, which follows the oxide path mechanism and achieves enhanced activity and stability.

Zeolite-confined metals are valuable catalysts, but finding a stable metal-zeolite pair with a simple synthesis is challenging. Here, the authors use data-driven simulations to guide the one-pot synthesis of a stable Pt1@Ge-MFI catalyst, achieving high activity, selectivity, and durability in propane dehydrogenation.

Synthesizing functionalized polyethylenes via ethylene coordination copolymerization using vinyl polar monomers is challenging. Here, the authors present an approach utilizing binuclear Ni catalysis for ethylene/acrylamide copolymerization to synthesize cyano-functionalized polyethylenes.

Zhu et al. report a quantitative and time-resolved analysis of hydrogen activation on Ga₂O₃, specifically shedding light on the long-standing puzzle of homolytic dissociation as opposed to the heterolytic pathway on oxides.

The atomic structure of heterogeneous catalysts is usually a blackbox. Here the authors demonstrate large-scale machine learning atomic simulations help to resolve the catalyst structure and reaction mechanism of encapsulated PtSnO_x clusters in zeolite that feature a mortise-and-tenon joinery structure and the superior activity towards propane dehydrogenation.

Undercoordinated metal sites with well-defined structures and stability are desired properties for catalysts. Here, the authors construct a class of inorganic-organic hybrid electrocatalysts with enzyme-like properties, which exhibit enhanced electrochemical oxidation of 25 different organics.

Ethylene oxide is a key platform chemical that is produced industrially from the epoxidation of ethylene on silver catalysts, but the precise mechanism remains elusive. Now, in a joint computational–experimental effort, a phase of the silver catalyst grown on (100) facets that contains square-pyramidal subsurface oxygens and is stabilized by strongly adsorbed ethylene is identified as the active phase, and the mechanism is revealed.

Metal oxide alloys are important industrial catalysts, but their structure–activity relationships are poorly understood. Now, a study encompassing a combination of computational tools and machine learning approaches sheds light on the activity and selectivity of zinc–chromium oxides during syngas conversion.