Research
Computational chemistry explains heterogeneous catalysis from first principles: active sites, nanoparticle structure, reaction mechanisms, microkinetics, and sustainable chemical conversion.
Core topics
Atomistic modelling and microkinetic analysis reveal how catalyst structure controls performance in Fischer-Tropsch synthesis, CO and CO2 conversion, supported metal clusters, and single-atom catalysts.
Multiscale modelling
DFT energetics, microkinetic models, reactor simulations, and neural-network surrogates link atomic-scale reaction events spanning more than ten orders of magnitude in time to reactor-scale activity and selectivity, identifying the sites and elementary steps that control catalyst performance.
Active sites
Steps, corners, terraces, support interfaces, oxide defects, and isolated metal atoms each define distinct chemical environments. These environments reshape electronic structure and thereby control chemical reactivity in CO activation, oxidation, hydrogenation, and C-C coupling.
Structure sensitivity
Structure sensitivity describes how catalytic rates and selectivities depend on the size, shape, and surface structure of catalyst particles. These mesoscale features determine which active sites are exposed, how abundant they are, and how they interact with adsorbates and supports. The resulting chemical environment governs observable reactivity in Fischer-Tropsch synthesis and CO2 conversion.
Mechanisms
Detailed catalytic reaction mechanisms explain observed activity and selectivity trends. Beyond identifying preferred pathways, mechanistic analysis shows how promoters alter elementary steps, intermediates, and rate-controlling processes, and how catalyst deactivation emerges through mechanisms such as poisoning, reconstruction, sintering, or loss of active sites.
Movie tour
Short visual tours of catalytic reactions, dynamic surfaces, and modelling workflows. Use the arrows or dots to step through the tour.