High-entropy catalyst discovery
How do we represent and search compositionally complex active sites without losing the chemistry that makes each site unique?
Research programme
One laboratory.
Six connected questions.
Our advantage is not a single method. It is the ability to follow a scientific question from electronic structure to materials data, reaction kinetics and process performance.
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Catalyst life and deactivation
How does a catalyst change while it works—and which changes are reversible, preventable or even beneficial?
Electrocatalysis and energy materials
How can defects, dopants and local electronic environments lower the barriers for oxygen, hydrogen and nitrogen reactions?
Carbon conversion and reforming
How can atomistic mechanisms become useful design rules for carbon capture, methane reforming and sustainable molecules?
Multiscale catalysis engineering
How do we connect an electronic-energy calculation to rates, reactor behaviour and process-level decisions?
AI and research infrastructure
How can reusable datasets and interpretable models make catalyst discovery faster, more reproducible and more accessible?
A separate collaboration lane
Computational contribution beyond catalysis
Some publications sit outside the laboratory's core computational-catalysis programme because HCU helped collaborators calculate or interpret their own systems. These works remain part of the portfolio, but the Research Atlas labels their role explicitly instead of forcing them into a catalysis theme.
Across scales
ElectronicDFT & AIMDStructures · energies · charge
→MaterialsML & screeningDescriptors · candidates · uncertainty
→ReactionMKM & KMCNetworks · rates · dynamics
→ProcessCFD & optimisationTransport · reactors · decisions