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| Auteurs principaux: | , , |
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| Format: | Preprint |
| Publié: |
2025
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| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2509.10985 |
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| _version_ | 1866911153077092352 |
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| author | Zinzani, Sofia Baletto, Francesca Rossi, Kevin |
| author_facet | Zinzani, Sofia Baletto, Francesca Rossi, Kevin |
| contents | Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging application: predicting the mass activity of Pt nanoparticles for the electrochemical oxygen reduction reaction, estimated via a microkinetic model. Accurate models are obtained when leveraging either a nanocatalyst's structure representation accessible at the computational level, namely the surface site generalized coordination number distributions, or one accessible experimentally, namely the nanoparticle's pair distance distribution function. Building on this result, we demonstrate that our machine learning model, in tandem with Bayesian optimization, efficiently identifies the Top-10 and Top-100 most active structures out of a large pool of candidates comprising more than 50000 different structures, after probing the activity only of a few thousand structures. These findings provide a robust blueprint for accelerated theoretical and experimental identification of active nanocatalysts. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_10985 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Bridging Structure and Activity in Nanocatalysts via Machine Learning and Global Structure Representations Zinzani, Sofia Baletto, Francesca Rossi, Kevin Mesoscale and Nanoscale Physics Materials Science Chemical Physics Establishing a mapping between nanocatalysts structure and their catalytic properties is essential for efficient design. To this end, we demonstrate the accuracy of a general machine learning framework on a representative and challenging application: predicting the mass activity of Pt nanoparticles for the electrochemical oxygen reduction reaction, estimated via a microkinetic model. Accurate models are obtained when leveraging either a nanocatalyst's structure representation accessible at the computational level, namely the surface site generalized coordination number distributions, or one accessible experimentally, namely the nanoparticle's pair distance distribution function. Building on this result, we demonstrate that our machine learning model, in tandem with Bayesian optimization, efficiently identifies the Top-10 and Top-100 most active structures out of a large pool of candidates comprising more than 50000 different structures, after probing the activity only of a few thousand structures. These findings provide a robust blueprint for accelerated theoretical and experimental identification of active nanocatalysts. |
| title | Bridging Structure and Activity in Nanocatalysts via Machine Learning and Global Structure Representations |
| topic | Mesoscale and Nanoscale Physics Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2509.10985 |