Design and Investigation of Superatoms for Redox Applications: First-Principles Studies
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 ato...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-12-01
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| Series: | Micromachines |
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| Online Access: | https://www.mdpi.com/2072-666X/15/1/78 |
| _version_ | 1797342923022401536 |
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| author | Celina Sikorska |
| author_facet | Celina Sikorska |
| author_sort | Celina Sikorska |
| collection | DOAJ |
| description | 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 CO<sub>2</sub> 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. |
| first_indexed | 2024-03-08T10:40:12Z |
| format | Article |
| id | doaj.art-3640a91ce72e4d32bc0418d7af1963ed |
| institution | Directory Open Access Journal |
| issn | 2072-666X |
| language | English |
| last_indexed | 2024-03-08T10:40:12Z |
| publishDate | 2023-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Micromachines |
| spelling | doaj.art-3640a91ce72e4d32bc0418d7af1963ed2024-01-26T17:44:02ZengMDPI AGMicromachines2072-666X2023-12-011517810.3390/mi15010078Design and Investigation of Superatoms for Redox Applications: First-Principles StudiesCelina Sikorska0Faculty of Chemistry, University of Gdańsk, Fahrenheit Union of Universities in Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, PolandA 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 CO<sub>2</sub> 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.https://www.mdpi.com/2072-666X/15/1/78superatomscluster-assembled materialssemiconductorscomputational chemistryanionscations |
| spellingShingle | Celina Sikorska Design and Investigation of Superatoms for Redox Applications: First-Principles Studies Micromachines superatoms cluster-assembled materials semiconductors computational chemistry anions cations |
| title | Design and Investigation of Superatoms for Redox Applications: First-Principles Studies |
| title_full | Design and Investigation of Superatoms for Redox Applications: First-Principles Studies |
| title_fullStr | Design and Investigation of Superatoms for Redox Applications: First-Principles Studies |
| title_full_unstemmed | Design and Investigation of Superatoms for Redox Applications: First-Principles Studies |
| title_short | Design and Investigation of Superatoms for Redox Applications: First-Principles Studies |
| title_sort | design and investigation of superatoms for redox applications first principles studies |
| topic | superatoms cluster-assembled materials semiconductors computational chemistry anions cations |
| url | https://www.mdpi.com/2072-666X/15/1/78 |
| work_keys_str_mv | AT celinasikorska designandinvestigationofsuperatomsforredoxapplicationsfirstprinciplesstudies |