Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 34: Catalysis and surface reactions I
O 34.1: Talk
Tuesday, March 10, 2026, 10:30–10:45, HSZ/0204
From Global Optimization to Transition State Search: Automatic Workflow for Surface Reaction Kinetics — •Hyunwook Jung1, Emanuel Colombi Manzi1, Johannes T. Margraf1,2, Hendrik H. Heenen1, and Karsten Reuter1 — 1Fritz-Haber-Institut der MPG, Berlin — 2Universität Bayreuth
Reaction-barrier calculations present the major bottleneck in the systematic exploration of surface reaction networks via atomistic simulations. Each involved transition-state search introduces a high-dimensional configuration space, comprised of many initial and final state combinations, that must be explored to identify the minimum-energy pathway with the lowest activation barrier. Typically, this task is delegated to human chemical intuition as user-input to e.g. a nudged elastic band (NEB) calculation, since its automation remains a significant challenge. Here, we introduce a fully automated workflow for transition-state optimization that does not require any human intervention. Initial and final geometries are generated through global optimization and subsequent alignment, followed by an atom-mapping and index permutation to arrive at the nonequivalent transition pathways. This process still leads to a large combinatorial number of possible interpolations from which we select a tractable subset using heuristic reaction-distance metrics. We demonstrate the workflow across a range of reactions and surface combinations from the OC20NEB database and discuss its overall performance.
Keywords: heterogeneous catalysis; density functional theory; machine learning interatomic potential; reaction network; microkinetics