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arxiv 2303.07465 v1 pith:HB2XFHIH submitted 2023-03-13 cond-mat.mtrl-sci

Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps

classification cond-mat.mtrl-sci
keywords pt-rhworkflowatomiccatalystsclusterdataexpansioninitio
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion (ACE) from ab initio data. The main steps of the workflow are the generation of training data from accurate electronic structure calculations, an efficient fitting procedure supported by active learning and uncertainty indication, and a thorough validation. We apply the workflow to the simulation of binary Pt-Rh nanoparticles that are important for catalytic applications. We demonstrate that the Pt-Rh ACE is able to reproduce accurately a broad range of fundamental properties of the elemental metals as well as their compounds while retaining an outstanding computational efficiency. This enables a direct comparison of simulations to high resolution experiments.

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