The rise of artificial intelligence together with advances in robotics is leading a surge of interest in self-driving laboratories. This Perspective discusses self-driving laboratories for catalysis while arguing that, to achieve their full potential, human oversight is required.

This Review covers the recent advances in the field of hydrogen atom transfer catalysis mediated by photoexcited transition metals without the use of external photosensitizers.

The advances in artificial intelligence are permeating most scientific domains, and heterogeneous catalysis is no exception. This Perspective discusses the current state and future prospects of AI in heterogeneous catalysis, from the development of an AI-ready data ecosystem to multimodal foundation models and autonomous labs.

This Perspective discusses ways to probe the presence or absence of molecular-scale interactions between actives sites on heterogeneous electrodes and how they affect the mechanism of (photo)electrocatalytic reactions.

Carbonate precipitation at the cathode caused by local alkalinity during electrocatalytic CO₂ reduction represents a major limitation to carbon efficiency and system durability. Now local heating induced in ferromagnetic high-entropy alloys by an alternating magnetic field reduces carbonate precipitation, extending durability in alkaline and neutral electrolytes.

Understanding the dynamic interplay between all components in complex electrocatalytic systems is crucial to advancing their performance. Here operando Raman spectroscopy is used in combination with molecular dynamics simulations to establish the role of water ordering in the mechanism of electrocatalytic CO₂ reduction over a range of current densities and under practical conditions.

The structural basis of key intermediates in isopenicillin N synthase catalysis, underlying β-lactam biosynthesis, has remained incomplete. Now time-resolved X-ray free-electron laser studies capture transient states and reveal how protein dynamics and solvent networks govern oxygen activation and ring formation.

Ni^I/Ni^III C(sp²)–heteroatom coupling is limited by poor oxidative addition, narrow scope and high catalyst loadings. Now a ligand/additive design approach balances Ni^I reactivity and stability, enabling the coupling of aryl bromides with nucleophiles at catalyst loadings as low as 100 ppm Ni.

Studying the role of surface oxygen vacancies during catalysis can be a daunting task. Here the authors introduce a method that adapts operando X-ray absorption and mass spectroscopies and integrates them with kinetic analysis and calorimetry to achieve the site-resolved analysis of oxygen vacancies present in Cr/ZnO during syngas conversion.

Understanding heterogeneous catalysis has been limited by the inability to directly observe atomic-scale structural changes under operando conditions. Now operando electron microscopy and quantitative image analysis are combined to quantitatively track with atomic resolution the three-dimensional evolution of individual Pt nanoparticles during CO oxidation, revealing the coexistence and dynamic interplay of Taylor- and Langmuir-type active sites.

Understanding catalysis at its core requires more than the concept of the active site: it demands situating the active site within the reaction environment that ultimately governs its behaviour. Progress in catalysis science and engineering will increasingly depend on treating the active site and its environment as inseparable components, enabling a holistic and predictive framework for designing catalytic technologies.