Computational Modelling as a Tool in Catalytic Science

A special collection of thematically related manuscripts by UK Catalysis Hub members has been published by the Royal Society in 2023 PCCP Reviews, Phys. Chem. Chem. Phys., 2023, Advance Article.

Computational modelling techniques now play a vital role in catalytic science. Atomic and molecular level simulation is used widely and increasingly routinely in modelling structural properties including those of the active site. Computational catalysis embraces a wide range of techniques, which at the molecular level include both static and dynamical simulations based on interatomic potentials and quantum mechanical methods using both periodic and embedded cluster techniques. The field is advancing rapidly owing to developments in technique and the continuing growth in the capability of computer hardware; and importantly it is becoming increasingly predictive with modelling guiding rather than simply explaining experiment.

The articles in this issue will provide a survey of the state-of-the-art in the field. They will include technical developments but will have a strong focus on applications to real catalytic systems. They will also cover the full range of catalytic science including hetero-, homo- and bio-catalysis, illustrating how modelling and simulation now play a central role in understanding and predicting catalytic processes.

The Guest Editors are:
Professor Richard Catlow, University College London and Cardiff University
Dr Matthew Quesne, Cardiff University
Dr Arunabhiram Chutia, University of Lincoln.

For more information and to read the articles visit

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