The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction
Abstract Diatomic catalysts are promising candidates for heterogeneous catalysis, whereas the rational design meets the challenges of numerous optional elements and the correlated alternation of parameters that affect the performance. Herein, we demonstrate a geometric-electronic coupled design of d...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-06-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-025-60170-0 |
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| _version_ | 1849434332570058752 |
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| author | Yan Liu Yan Yang Xuanni Lin Yutao Lin Zhiwen Zhuo Dong Liu Junjie Mao Jun Jiang |
| author_facet | Yan Liu Yan Yang Xuanni Lin Yutao Lin Zhiwen Zhuo Dong Liu Junjie Mao Jun Jiang |
| author_sort | Yan Liu |
| collection | DOAJ |
| description | Abstract Diatomic catalysts are promising candidates for heterogeneous catalysis, whereas the rational design meets the challenges of numerous optional elements and the correlated alternation of parameters that affect the performance. Herein, we demonstrate a geometric-electronic coupled design of diatomic catalysts towards oxygen reduction reaction through machine learning derived catalytic “hot spot map”. The hot spot map is constructed with two descriptors as axes, including the geometric distance of the diatom and electronic magnetic moment. The narrow hot region in the map indicates the necessary collaborative regulation of the geometric and electronic effects for catalyst design. As a predicted ideal catalyst for oxygen reduction reaction, the N-bridged Co, Mn diatomic catalyst (Co-N-Mn/NC) is experimentally synthesized with a half-wave potential of 0.90 V, together with the embodied zinc air battery displaying high peak power density of 271 mW cm−2 and specific capacity of 806 mAh g − 1 Zn. This work presents an advanced prototype for the comprehensive design of catalysts. |
| format | Article |
| id | doaj-art-23376c433b1b4914a7bd28a3283d8d86 |
| institution | Kabale University |
| issn | 2041-1723 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj-art-23376c433b1b4914a7bd28a3283d8d862025-08-20T03:26:43ZengNature PortfolioNature Communications2041-17232025-06-0116111110.1038/s41467-025-60170-0The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reactionYan Liu0Yan Yang1Xuanni Lin2Yutao Lin3Zhiwen Zhuo4Dong Liu5Junjie Mao6Jun Jiang7School of Chemistry and Materials Science, Anhui Normal UniversitySchool of Chemistry and Materials Science, Anhui Normal UniversityState Key Laboratory of Organic-Inorganic Composites, College of Chemical Engineering, Beijing University of Chemical TechnologySchool of Chemistry and Materials Science, Anhui Normal UniversityHefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of ChinaState Key Laboratory of Organic-Inorganic Composites, College of Chemical Engineering, Beijing University of Chemical TechnologySchool of Chemistry and Materials Science, Anhui Normal UniversityKey Laboratory of Precision and Intelligent Chemistry, School of Chemistry and Materials Science, University of Science and Technology of ChinaAbstract Diatomic catalysts are promising candidates for heterogeneous catalysis, whereas the rational design meets the challenges of numerous optional elements and the correlated alternation of parameters that affect the performance. Herein, we demonstrate a geometric-electronic coupled design of diatomic catalysts towards oxygen reduction reaction through machine learning derived catalytic “hot spot map”. The hot spot map is constructed with two descriptors as axes, including the geometric distance of the diatom and electronic magnetic moment. The narrow hot region in the map indicates the necessary collaborative regulation of the geometric and electronic effects for catalyst design. As a predicted ideal catalyst for oxygen reduction reaction, the N-bridged Co, Mn diatomic catalyst (Co-N-Mn/NC) is experimentally synthesized with a half-wave potential of 0.90 V, together with the embodied zinc air battery displaying high peak power density of 271 mW cm−2 and specific capacity of 806 mAh g − 1 Zn. This work presents an advanced prototype for the comprehensive design of catalysts.https://doi.org/10.1038/s41467-025-60170-0 |
| spellingShingle | Yan Liu Yan Yang Xuanni Lin Yutao Lin Zhiwen Zhuo Dong Liu Junjie Mao Jun Jiang The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction Nature Communications |
| title | The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction |
| title_full | The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction |
| title_fullStr | The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction |
| title_full_unstemmed | The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction |
| title_short | The geometric-electronic coupled design of diatomic catalyst towards oxygen reduction reaction |
| title_sort | geometric electronic coupled design of diatomic catalyst towards oxygen reduction reaction |
| url | https://doi.org/10.1038/s41467-025-60170-0 |
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