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| Hauptverfasser: | , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2502.01166 |
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| _version_ | 1866929695713394688 |
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| author | Tang, Yaxin Hou, Mingao He, Qian Luo, Guangfu |
| author_facet | Tang, Yaxin Hou, Mingao He, Qian Luo, Guangfu |
| contents | Bimetallic nanoparticles serve as a vital class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their structural evolution under operational conditions as well as their optimal design principles remains elusive. In this study, we unveil a prevalent surface segregation phenomenon in approximately 100 platinum-group-element-based bimetallic nanoparticles through molecular dynamics simulations and derive a thermodynamic descriptor to predict this behavior. Building on the generality and predictability of surface segregation, we propose leveraging this phenomenon to intentionally enrich the nanoparticle surface with noble-metal atoms, thereby significantly reducing their usage while maintaining high catalytic activity and stability. To validate this strategy, we investigate dozens of platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis using first-principles calculations. Through a systematic examination of the catalytic sites on nanoparticle surfaces, we eventually identify several candidates featuring with stable Pt-enriched surface and superior catalytic activity, confirming the feasibility of this approach. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_01166 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Designing Bimetallic Nanoparticle Catalysts via Tailored Surface Segregation Tang, Yaxin Hou, Mingao He, Qian Luo, Guangfu Materials Science Bimetallic nanoparticles serve as a vital class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their structural evolution under operational conditions as well as their optimal design principles remains elusive. In this study, we unveil a prevalent surface segregation phenomenon in approximately 100 platinum-group-element-based bimetallic nanoparticles through molecular dynamics simulations and derive a thermodynamic descriptor to predict this behavior. Building on the generality and predictability of surface segregation, we propose leveraging this phenomenon to intentionally enrich the nanoparticle surface with noble-metal atoms, thereby significantly reducing their usage while maintaining high catalytic activity and stability. To validate this strategy, we investigate dozens of platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis using first-principles calculations. Through a systematic examination of the catalytic sites on nanoparticle surfaces, we eventually identify several candidates featuring with stable Pt-enriched surface and superior catalytic activity, confirming the feasibility of this approach. |
| title | Designing Bimetallic Nanoparticle Catalysts via Tailored Surface Segregation |
| topic | Materials Science |
| url | https://arxiv.org/abs/2502.01166 |