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Heterogeneous single-atom catalysts (SACs) offer high atom utilization and well-defined active sites but face challenges in multi-stage cross-couplings due to limited coordination and reactivity. Here, the authors introduce SACs on reducible carriers, enabling adaptive coordination to bypass oxidative addition in cross-couplings.

Fuel cells rely on costly and scarce platinum-group metals to catalyse both anodic and cathodic reactions. Here a catalyst consisting of atomically dispersed iridium and phosphorus on carbon is presented, where adjacent iridium and phosphorus sites work as integrative catalytic pairs to synergically boost the performance for the hydrogen oxidation reaction.

This work presents a general surface molecular tuning strategy to promote the electrochemical reduction of CO.

Widespread deployment of electrochemical CO₂ reduction requires low-cost catalysts that perform well at high current densities. Zhang et al. show that methoxy-functionalized nickel phthalocyanine molecules on carbon nanotubes can operate as high-performing molecularly dispersed electrocatalysts at current densities of up to −300 mA cm^–2.

Circumventing linear scaling relationships in multi-step catalytic reactions is meaningful but challenging. Here, the authors report a method to break this scaling relationship in the oxygen evolution reaction through dynamic regulation of the active site in a Ni-Fe molecular complex catalyst.

Computational investigation of heterogeneous catalytic systems is fundamentally important. Here, the authors show that, under reaction conditions, reactant-induced structural changes in ceria-supported gold nanoparticle catalysts lead to the dynamic formation of single-atom catalytic sites at the interface.

Structure sensitivity is an important property in catalysis, although its determination at the atomic cluster scale remains difficult. Here, the authors explore the reactivity of different palladium clusters with low nuclearity identifying the ideal Pd–Pd coordination number for the dehydrogenation of dodecahydro-N-ethylcarbazole.

Crystal phase engineering enables the growth of nanostructures with controlled crystal phases that show superior functional properties. Here, the authors find that CO gas-metal atom interactions combined with the electron beam can trigger phase transformations of precious metals at room temperature.

The current industrial ammonia synthesis relies on the Haber-Bosch process that is limited by the Brønsted–Evans–Polanyi relation. Here, the authors propose a new strategy that an anchored Fe₃ on θ-Al₂O₃(010) surface serves as a heterogeneous single cluster catalyst for ammonia synthesis from first-principles calculations and microkinetic analysis.

The reaction region is commonly considered to be the direct catalyst surface. Here, the authors challenge this view and use molecular dynamics simulations to reveal a solvated hydroxide species dynamically confined in a pseudo-adsorption state at a few water layers away from the active site during oxygen reduction reaction on single atom electrocatalyst.

Here the authors demonstrate an artificial-intelligence based approach to identify catalytic materials features that correlate with mechanisms that trigger, facilitate, or hinder CO2 catalytic reactions.

The photoinduced dimerization of a prochiral anthracenecarboxylic acid occurs in an enantioselective fashion when the molecules are adsorbed on helical metal nanostructures. This enantiopreference arises mostly from the helicity of the silver and copper substrates—prepared using shear forces during the deposition process—and may also be influenced by chiroplasmonic effects.