Designing an alkali-metal-like superatom Ca3B for ambient nitrogen reduction to ammonia
| العنوان: | Designing an alkali-metal-like superatom Ca3B for ambient nitrogen reduction to ammonia |
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| المؤلفون: | Li Zhang, Jinghua Chen, Dan Yu, Xiao-Ling Zhang, Wei-Ming Sun, Xiang-Hui Li, Ya-Ling Ye |
| المصدر: | Physical Chemistry Chemical Physics. 23:18908-18915 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | Materials science, Chemical physics, Atom, Superatom, Binding energy, Cluster (physics), General Physics and Astronomy, Density functional theory, Physical and Theoretical Chemistry, Ionization energy, Alkali metal, Catalysis |
| الوصف: | Converting earth-abundant nitrogen (N2) gas into ammonia (NH3) under mild conditions is one of the most important issues and a long-standing challenge in chemistry. Herein, a new superatom Ca3B was theoretically designed and characterized to reveal its catalytic performance in converting N2 into NH3 by means of density functional theory (DFT) computations. The alkali-metal-like identity of this cluster is verified by its lower vertical ionization energy (VIE, 4.29 eV) than that of potassium (4.34 eV), while its high stability was guaranteed by the large HOMO–LUMO gap and binding energy per atom (Eb). More importantly, this well-designed superatom possesses unique geometric and electronic features, which can fully activate N2via a “double-electron transfer” mechanism, and then convert the activated N2 into NH3 through a distal reaction pathway with a small energy barrier of 0.71 eV. It is optimistically hoped that this work could intrigue more endeavors to design specific superatoms as excellent catalysts for the chemical adsorption and reduction of N2 to NH3. |
| تدمد: | 1463-9084 1463-9076 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::994a44a58232b15f1ded06d3e45cd08d https://doi.org/10.1039/d1cp01533h |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi...........994a44a58232b15f1ded06d3e45cd08d |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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