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  • Reaction networks provide complete mechanistic understanding of catalytic processes, although they can be highly complex and thus very challenging to obtain. This Perspective discusses the use of machine learning for the exploration of reaction networks in heterogeneous catalysis.

    • Johannes T. Margraf
    • Hyunwook Jung
    • Karsten Reuter
  • Combining computational and experimental methods is a powerful approach, but these are not always directly comparable. This Perspective discusses the relationship between experimental measurements and theoretical calculations in electrocatalysis and aims to enhance the connections between the two.

    • Joaquin Resasco
    • Frank Abild-Pedersen
    • Thomas F. Jaramillo
  • Reliable testing of fuel cell and electrolyser catalysts is crucial for comparison between studies. This Perspective discusses the differences between rotating disk electrode (RDE) and membrane electrode assembly (MEA) testing of electrocatalysts, and identifies where RDE can be useful and when MEA is more appropriate to study activity and stability under realistic conditions.

    • Timon Lazaridis
    • Björn M. Stühmeier
    • Hany A. El-Sayed
  • Most applications of machine learning in catalysis use black-box models to predict physical properties, but extracting meaningful physical insights from them is challenging. This Perspective discusses machine learning approaches for heterogeneous catalysis and classifies them in terms of their interpretability.

    • Jacques A. Esterhuizen
    • Bryan R. Goldsmith
    • Suljo Linic
  • Liquid fuels produced by electrocatalytic CO2 reduction are costly to separate from liquid electrolytes in a conventional cell. This Perspective identifies the need for novel cell designs that can directly produce high-concentration and high-purity products and discusses the progress towards this goal using porous solid electrolytes.

    • Peng Zhu
    • Haotian Wang
  • The practical implementation of CO2 electrocatalysis is premised on the availability of captured CO2—a consideration that is often overlooked. This Perspective presents several concepts for integrating CO2 capture with electrochemical CO2 conversion for the enhancement of overall efficiency.

    • Ian Sullivan
    • Andrey Goryachev
    • Chengxiang Xiang
  • Electrochemical CO2 reduction is a complex process with many competing products, yet nature has evolved ways to overcome these issues. This Perspective makes connections between the motifs observed in nature and strategies that can be employed in synthetic systems for the advancement of selectivity in CO2 reduction.

    • Hannah S. Shafaat
    • Jenny Y. Yang
  • Methanol is a leading candidate for storage of solar-energy-derived renewable electricity as energy-dense liquid fuel, yet there are different approaches to achieving this goal. This Perspective comparatively assesses indirect CO- and direct CO2-based solar strategies and identifies the conditions under which the former becomes economically viable.

    • Athanasios A. Tountas
    • Geoffrey A. Ozin
    • Mohini M. Sain
  • Synthetic chemical processes often do not operate at sustainable or mild conditions—in contrast with natural complex reaction networks. This Perspective provides a roadmap for bio-inspired integrated catalytic systems for chemical manufacturing, sketching a biologically based future of industrial catalysis.

    • Simon Burgener
    • Shanshan Luo
    • Tobias J. Erb
  • Genetic incorporation of unnatural amino acids into proteins broadens the possibilities of enzyme design. This Perspective discusses the exciting opportunities for biocatalysis offered by this method — such as new-to-nature catalytic activities — and potential benefits over classical enzyme engineering.

    • Ivana Drienovská
    • Gerard Roelfes
  • Carbon monoxide can be electrochemically transformed to multi-carbon products selectively at high rates, raising the prospect of a two-step pathway to transform CO2 into value-added chemical products. This Perspective highlights recent progress complemented by a techno-economic analysis of the two-step conversion process and cradle-to-gate lifecycle assessment.

    • Matthew Jouny
    • Gregory S. Hutchings
    • Feng Jiao
  • The energies of the species in a given reaction network are linked by linear scaling relationships, limiting the design of catalysts with improved activity and selectivity. In this Perspective, López and Pérez-Ramírez discuss strategies to circumvent such scaling relationships.

    • Javier Pérez-Ramírez
    • Núria López
  • While the oxidative addition of Pd to carbon–halide bonds is often regarded as being essentially irreversible, this is sometimes not the case. This Perspective looks at the conditions leading to reductive elimination of Pd from carbon–halide bonds, and the synthetic opportunities that this offers are discussed.

    • David J. Jones
    • Mark Lautens
    • Gerard P. McGlacken
  • Solid oxide fuel cells have been identified as a promising technology to decarbonize the transportation sector. This perspective describes recent advances in the area and identifies those crucial aspects that still require development in order to favour the practical application of this technology.

    • Paul Boldrin
    • Nigel P. Brandon
  • While converting methane to methanol is an attractive process, making a catalytic—and commercially viable—route has presented severe difficulties. Here van Bokhoven and co-workers discuss the successes, problems and misconceptions in the field, focusing on the reaction with molecular oxygen over zeolites.

    • Manoj Ravi
    • Vitaly L. Sushkevich
    • Jeroen A. van Bokhoven
  • CO2 hydrogenation is frequently acclaimed as a strategy for greenhouse gases mitigation, although the carbon footprint of the corresponding electrocatalytic or thermocatalytic process is often neglected. This Perspective analyses the amount of CO2 generated during methanol production for different catalytic processes and hybrid thereof.

    • Brian M. Tackett
    • Elaine Gomez
    • Jingguang G. Chen
  • The electrochemical reduction of nitrogen is being intensely investigated as the basis for future ammonia production. This Perspective critiques current steps and missteps towards this goal in terms of experimental methodology and catalyst selection, proposing a protocol for rigorous experimentation.

    • Bryan H. R. Suryanto
    • Hoang-Long Du
    • Douglas R. MacFarlane
  • The hydrogenation of CO2 to form methane has been known for over a century. However, given increased interest in small-molecule activation for energy storage, and improved catalysts and understanding of the process, it is worthwhile to look again at the reaction. This Perspective discusses recent work on the fundamentals of the Sabatier reaction and also the potential for large-scale applications.

    • Charlotte Vogt
    • Matteo Monai
    • Bert M. Weckhuysen
  • Desalination processes generally leave brine as a by-product, which is then discharged back into the environment. This Perspective looks at recent procedures for using this brine instead as resource for the production of hydrochloric acid and sodium hydroxide through direct electrosynthesis.

    • Amit Kumar
    • Katherine R. Phillips
    • John H. Lienhard V
  • Amide bond formation is a hugely important reaction in organic synthesis. This Perspective examines the factors that influence the choice of reaction conditions for this process, comparing widely used stoichiometric reagents with catalysts. The authors draw on both academic and industrial data and focus on the efficiency, scope and sustainability of the various approaches.

    • Marco T. Sabatini
    • Lee. T. Boulton
    • Tom D. Sheppard