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Highlights from the article: B Superalkalis b are clusters or molecules featuring lower ionization energies (IEs) than that of cesium atoms, and thus exhibit excellent reducing properties. They have great potential to be used in the synthesis of unusual charge-transfer salts and cluster-assembled nanomaterials with tailored properties, in the reduction of carbon dioxide, or as hydrogen storage materials and noble-gas-trapping agents. Sun and D. Wu on page 9568 ff. provides a broad overview of the research field and also highlights the prospect of further extending the experimental synthesis and practical application of superalkalis.

Superalkalis are clusters or molecules featuring lower ionization energies (IEs) than that of cesium atoms, and thus exhibit excellent reducing properties. Such special species have great potential to be used in the synthesis of unusual charge‐transfer salts and cluster‐assembled nanomaterials with tailored properties, in the reduction of carbon dioxide, or as hydrogen storage materials and noble‐gas‐trapping agents, etc. In this regard, ongoing efforts have been devoted to designing and characterizing superalkalis of new types. The recent progress on the study of superalkalis in terms of theoretical design, characterization, and potential application is summarized in this minireview. We hope this review will not only provide a broad overview of this research field, but also highlight the prospect of further extending the experimental synthesis and practical application of superalkalis. [ABSTRACT FROM AUTHOR]

The potential application of the jellium model as guidance in the rational design of bimetallic superalkali cations is examined under gradient‐corrected density functional theory for the first time. By using Li, Mg, and Al as atomic building blocks, a series of bimetallic cationic clusters with 2, 8, 20, and 40 valence electrons are obtained and investigated. As the corresponding neutral clusters tend to lose one valence electron to achieve closed‐shell states in the jellium model, these studied cations exhibit much lower vertical electron affinities (EAvert, 3.42–4.95 eV) than the ionization energies (IEs) of alkali metal atoms, indicating their superalkali identities. The high stability of these cationic clusters is guaranteed by their considerable HOMO–LUMO gaps and binding energies per atom. Moreover, the feasibility of using the designed superalkalis as efficient reductants to activate CO2 and N2 molecules and as stable building blocks to assemble ionic superatom compounds is explored. Therefore, this study may provide an effective method for obtaining various metallic superatoms with extensive applications on the basis of the simple jellium rule. Bimetallic superalkali design: Using density functional theory, the possibility of using the jellium model (see figure) to guide the rational design of bimetallic superalkali cations is examined, and their potential applications are also explored. [ABSTRACT FROM AUTHOR]