Heterogeneous catalyst and connection network

Read our February issue

Nature Catalysis covers all areas of catalysis, incorporating the work of scientists, engineers and industry. February issue now live.


  • Stay up to date with the latest in catalysis news and research. Register for the e-alert to get content delivered directly to your inbox.

  • historical laboratory equipment

    This series brings together our thematic retro News & Views offerings. These short articles reflect on historical developments in the fields of catalysis and their impact on contemporary research.

  • CO<sub>2</sub> Reimagined

    In acknowledgement of the five-year anniversary of the Paris Agreement, this Focus is dedicated to progressing the fundamental science and practical implementation of this technology to advance climate goals.

Nature Catalysis is a Transformative Journal; authors can publish using the traditional publishing route OR via immediate gold Open Access.

Our Open Access option complies with funder and institutional requirements.


  • The dynamic transformation of Cu ions during the selective catalytic reduction of NOx on Cu zeolites is well documented, although the function of the zeolite framework has not been fully understood. Here the authors unravel the role of anionic Al sites in the zeolite framework in regulating the mobility and reactivity of Cu cations during catalysis.

    • Siddarth H. Krishna
    • Anshuman Goswami
    • Rajamani Gounder
  • To overcome mass transport limitations in zeolite-catalysed reactions, scientists must often resort to hierarchical or nanosized zeolites; however, the synthesis of such materials remains challenging. Here the authors disclose a one-pot method for the preparation of Si-zoned MFI-type catalysts with improved diffusion properties for the methanol-to hydrocarbon reaction.

    • Thuy T. Le
    • Wei Qin
    • Jeffrey D. Rimer
  • Although the Tetrahymena group I intron was the first RNA catalyst discovered, important mechanistic details remain ambiguous. Now six different conformational states of Tetrahymena group I intron self-splicing and an unexpected pseudoknotted structure are resolved by cryogenic electron microscopy.

    • Bingnan Luo
    • Chong Zhang
    • Zhaoming Su
  • Oxygen reduction to hydrogen peroxide is a promising alternative to replace the energy-intensive anthraquinone process in industry. Now, the hydrogen peroxide electrosynthesis performance of a carbon-supported cobalt phthalocyanine catalyst is tuned via the introduction of oxygen functional groups to the support, which optimize the electronic structure of cobalt active sites.

    • Byoung-Hoon Lee
    • Heejong Shin
    • Edward H. Sargent
  • The catalytic cycle of formate dehydrogenase is generally assumed to involve an apoenzyme state according to the Theorell–Chance mechanism. Now, based on single-molecule experiments and multiscale simulations of formate dehydrogenase from Candida boidinii, an alternative mechanism that bypasses the apoenzyme state is proposed.

    • Aihui Zhang
    • Xiaoyan Zhuang
    • Wenjing Hong
    • 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.

      • Tianyou Mou
      • Hemanth Somarajan Pillai
      • Hongliang Xin
      Review Article
    • 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.

      • Tianhao Yu
      • Aashutosh Girish Boob
      • Huimin Zhao
      Review Article
    • 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
    • Controlling the stereochemical outcomes of chemical reactions is essential in modern chemical synthesis and manufacturing. Now, a nickel-catalysed, stereoselective hydrometalation and enantioconvergent alkyl–alkyl coupling of alkenyl boronic esters and α-bromo carbonyl derivatives has been achieved to provide single stereoisomers.

      • Mark D. Greenhalgh
      • Stephen P. Thomas
      News & Views
    • High current densities during CO2 reduction in gas diffusion electrode (GDE) flow cells are incompatible with present online product-profiling methods. With the adaptation of proton-transfer reaction time-of-flight mass spectrometry, operando mechanistic information on C1–C4 product formation at copper-based GDEs is now accessible.

      • Jack H. Baricuatro
      News & Views
  • Computational chemistry has become an increasingly common part of catalysis research. More recently, data-based methods such as machine learning have been suggested as a means to speed up discovery. This Focus issue features a collection of content dedicated to machine learning as pertaining to its potential impact on the field of catalysis.

  • Data science and machine learning have the potential to accelerate the discovery of effective catalysts; however, these approaches are currently held back by the issue of negative results. This Comment highlights the value of negative data by assessing the bottlenecks in data-driven catalysis research and presents a vision for a way forwards.

    • Toshiaki Taniike
    • Keisuke Takahashi