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The use of data science tools in catalysis research has experienced a surge in the past 10–15 years. This Review provides a holistic overview and categorization of the field across the various approaches and subdisciplines in catalysis.
The electrochemical synthesis of ammonia via the lithium-mediated reduction of N2 holds great promise to replace the carbon- and energy-intensive Haber–Bosch process. This Review discusses this approach and examines the critical role of the catalytic solid–electrolyte interphase formed on the electrode.
The valorization of methane into oxygenated products has long intrigued the catalysis community, however, progress in the field is disparate and practical implementation remains elusive. This Review discusses recent advances in the area using performance indicators that reveal the gaps between academic investigations and industrial methane utilization and highlight possibilities for further developments.
Computational chemistry has the potential to aid in the design of heterogeneous catalysts; however, there is currently a large gap between the complexity of real systems and what can be readily computed at scale. This Review discusses the ways in which machine learning can assist in closing this gap to facilitate rapid advances in catalyst discovery.
Retrobiosynthesis aims to create novel biosynthetic pathways for the beneficial production of molecules of interest. This Review outlines how machine learning can help to advance retrobiosynthesis by improving retrosynthesis planning, enzyme identification and selection, and the engineering of enzymes and pathways.
Stability is a key property for any catalyst. The description of stability, however, varies in the literature depending on the subfield. In this Review the authors present a systematic literature analysis aimed at identifying generalized deactivation modes and their prevalence in different areas of catalysis to offer a comprehensive descriptive framework of catalyst deactivation.
Metabolic engineering of microbes constitutes a promising strategy to make the industrial production of chemicals more sustainable. This Review discusses recent advances of targeted high-throughput genome editing to construct next-generation cell factories for bioproduction.
Single-atom, small cluster and nanoparticle catalysts feature intriguing reactivity for a variety of transformations, which is often attributed to the properties of specific atomic species. This Review critically revisits the reactivity of such catalysts in term of the ensemble effects that arise from the interaction of multiple metal atoms or single atomic species with neighbouring atoms from supports, additives or surface ligands.
The oxygen reduction reaction (ORR) plays a central role in electrochemistry for applications such as energy conversion and storage. This Review focuses on the fundamentals, technology and perspectives of ORR as an abiotic or biotic process at near neutral pH.
For microbial industrial lignin conversion, a key challenge is to overcome rate-limiting steps in the upper pathways of aromatic catabolism. This Review discusses the critical enzymatic reactions of aromatic O-demethylation, decarboxylation and hydroxylation for lignin valorization via biological funnelling.
Artificial metalloenzymes (ArMs) combine the reaction scope of chemocatalysts with the selectivity of enzymes. This Review discusses the prospects and recent progress in utilizing ArMs in whole cells for applications in diverse areas such as drug therapy and integration with biosynthetic pathways.
Plastics are invaluable materials for modern society, although they result in the generation of large amounts of litter at the end of their life cycle. This Review explores the challenges and opportunities associated with the catalytic transformation of waste plastics, looking at both chemical and biological approaches to transforming such spent materials into a resource.
N-Heterocyclic carbenes are versatile ligands that can be used to modulate the properties of metallic surfaces. This Review focuses on efforts to tune the reactivity of metal-based heterogeneous catalysts by such molecular species, providing an overview of the techniques to study carbene–surface interaction and examples of successful catalytic reactions based on this approach.
Supramolecular hosts can readily self-assemble from simple components and allow remarkable chemical rate enhancements and product selectivity utilising defined microenvironments and specific host–guest interactions. This Review Article describes recent conceptual and catalytic advances made in this field.
Organochlorides are attractive building blocks for photocatalytic synthesis that have been receiving increasing attention lately, thanks to recent methodological advances that overcome their inertness. In this Review Article, Giedyk and colleagues summarise the developments and strategies for their photocatalytic activation.
The electro- and photo-catalytic reduction of carbon dioxide are important processes in the context of developing a sustainable carbon-neutral economy. In this Review Article, the authors discuss how the local chemical environment in the proximity of the catalytic active site can influence the reactivity and selectivity of the processes and detail different approaches to achieve their modulation.
Peroxygenases are promising enzymes to contribute to more environmentally friendly and sustainable oxidation reactions in industry. This Review Article gives a comprehensive overview about enzymes with peroxygenase activity and strategies to engineer them for desired reactions and enhanced performances.
Radical S-adenosyl-l-methionine enzymes catalyse challenging chemical reactions, showing potential for biotechnological applications. This Review focuses on enzyme structure–function relationships, providing insights on how these biocatalysts perform different reactions and control the reactive radical species.
A shift from sugar-based feedstocks and biomass to the use of atmospheric CO2 for the bioproduction of fuels and chemicals is desirable. This Review describes how microorganisms can be engineered for CO2 fixation and industrial valorization of this key molecule.
Artificial photosynthetic technologies could potentially contribute to limiting global warming while providing useful chemicals for society. This Review Article covers photosynthetic semiconductor biohybrids—electrodes/nanomaterials coupled with microorganisms—for light-driven catalytic conversion of CO2 to fuels and other value-added chemicals.
