| Download | - View final version: Active‐learning for global optimization of Ni‐Ceria nanoparticles: the case of Ce₄₋ₓNiₓO₈₋ₓ (x = 1, 2, 3) (PDF, 4.5 MiB)
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| DOI | Resolve DOI: https://doi.org/10.1002/jcc.27346 |
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| Author | Search for: Barrios Herrera, LizandraORCID identifier: https://orcid.org/0000-0001-9175-9044; Search for: Lourenço, Maicon PierreORCID identifier: https://orcid.org/0000-0002-0110-8318; Search for: Hostaš, Jiří1; Search for: Calaminici, PatriziaORCID identifier: https://orcid.org/0000-0001-9842-4271; Search for: Köster, Andreas M.ORCID identifier: https://orcid.org/0000-0001-9279-3455; Search for: Tchagang, Alain1ORCID identifier: https://orcid.org/0000-0001-8619-9441; Search for: Salahub, Dennis R. |
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| Affiliation | - National Research Council of Canada. Digital Technologies
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| Format | Text, Article |
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| Subject | active learning; DFT; global optimization; machine learning; Ni-ceria nanoparticles |
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| Abstract | Ni‐CeO₂ nanoparticles (NPs) are promising nanocatalysts for water splitting and water gas shift reactions due to the ability of ceria to temporarily donate oxygen to the catalytic reaction and accept oxygen after the reaction is completed. Therefore, elucidating how different properties of the Ni‐Ceria NPs relate to the activity and selectivity of the catalytic reaction, is of crucial importance for the development of novel catalysts. In this work the active learning (AL) method based on machine learning regression and its uncertainty is used for the global optimization of Ce₍₄₋ₓ₎NiₓO₍₈₋ₓ₎ (x = 1, 2, 3) nanoparticles, employing density functional theory calculations. Additionally, further investigation of the NPs by mass‐scaled parallel‐tempering Born‐Oppenheimer molecular dynamics resulted in the same putative global minimum structures found by AL, demonstrating the robustness of our AL search to learn from small datasets and assist in the global optimization of complex electronic structure systems. |
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| Publication date | 2024-03-29 |
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| Publisher | Wiley |
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| Language | English |
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| In press | Yes |
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| Peer reviewed | Yes |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 8626d73b-1b22-4562-bbaf-24e6c8dc5719 |
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| Record created | 2024-04-15 |
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| Record modified | 2024-04-16 |
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