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| DOI | 10.3390/mi15010078 |
| Design and Investigation of Superatoms for Redox Applications: First-Principles Studies | |
| 发表日期 | 2024 |
| EISSN | 2072-666X |
| 起始页码 | 15 |
| 结束页码 | 1 |
| 卷号 | 15期号:1 |
| 英文摘要 | A superatom is a cluster of atoms that acts like a single atom. Two main groups of superatoms are superalkalis and superhalogens, which mimic the chemistry of alkali and halogen atoms, respectively. The ionization energies of superalkalis are smaller than those of alkalis (< 3.89 eV for cesium atom), and the electron affinities of superhalogens are larger than that of halogens (> 3.61 eV for chlorine atom). Exploring new superalkali/superhalogen aims to provide reliable data and predictions of the use of such compounds as redox agents in the reduction/oxidation of counterpart systems, as well as the role they can play more generally in materials science. The low ionization energies of superalkalis make them candidates for catalysts for CO2 conversion into renewable fuels and value-added chemicals. The large electron affinity of superhalogens makes them strong oxidizing agents for bonding and removing toxic molecules from the environment. By using the superatoms as building blocks of cluster-assembled materials, we can achieve the functional features of atom-based materials (like conductivity or catalytic potential) while having more flexibility to achieve higher performance. This feature paper covers the issues of designing such compounds and demonstrates how modifications of the superatoms (superhalogens and superalkalis) allow for the tuning of the electronic structure and might be used to create unique functional materials. The designed superatoms can form stable perovskites for solar cells, electrolytes for Li-ion batteries of electric vehicles, superatomic solids, and semiconducting materials. The designed superatoms and their redox potential evaluation could help experimentalists create new materials for use in fields such as energy storage and climate change. |
| 英文关键词 | superatoms; cluster-assembled materials; semiconductors; computational chemistry; anions; cations; desirable materials; perovskites; Li-ion batteries; carbon dioxide conversion |
| 语种 | 英语 |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Instruments & Instrumentation ; Physics |
| WOS类目 | Chemistry, Analytical ; Nanoscience & Nanotechnology ; Instruments & Instrumentation ; Physics, Applied |
| WOS记录号 | WOS:001152780900001 |
| 来源期刊 | MICROMACHINES
 |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://gcip.llas.ac.cn/handle/2XKMVOVA/301900 |
| 作者单位 | Fahrenheit Universities; University of Gdansk; University of Auckland |
| 推荐引用方式 GB/T 7714 | . Design and Investigation of Superatoms for Redox Applications: First-Principles Studies[J],2024,15(1). |
| APA | (2024).Design and Investigation of Superatoms for Redox Applications: First-Principles Studies.MICROMACHINES,15(1). |
| MLA | "Design and Investigation of Superatoms for Redox Applications: First-Principles Studies".MICROMACHINES 15.1(2024). |
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