Speakers
Kyle Abrahams
(University of Cape Town)
Thobani Gambu
(University of Cape Town)
Description
Linking atomistic energetics to macroscopic rates remains a core challenge in heterogeneous catalysis. This full-day, hands-on workshop takes participants from surface slab setup and adsorption energies (Python/ASE) to working microkinetic models. We use machine-learned interatomic potentials to approximate energetics, then build reaction networks, derive transition-state-theory rate expressions, and solve mass-balance ODEs to obtain coverages, turnover frequencies, and degree-of-rate-control sensitivities. Practical HPC on CHPC is woven throughout. Attendees leave with a functional model for a reaction of their choice and a clear roadmap to extend it.
| Presenting Author | Kyle Abrahams |
|---|---|
| Institute | University of Cape Town |
Primary authors
Kyle Abrahams
(University of Cape Town)
Thobani Gambu
(University of Cape Town)
