Abstract
AbstractA new superatom, namely Be8C, has been characterized in terms of electronic structure, stability, and especially, chemical behavior. Intriguingly, both Be8C compounds and reactivity of Be8C with hydrochloric acid to release H2 are found to mimic zinc chemistry. On the other hand, the reaction of Be8C with water is also favorable both kinetically and thermodynamically, showing higher reactivity of Be8C compared with Zn. Both Langmuir‐Hinshelwood and Eley‐Rideal‐like mechanisms are possible for the studied reactions, and the latter mechanism is preferred over the former one as it involves one less reaction step and has a larger overall exothermcity and lower activation barrier for H2 formation. This comparative study unravels the similarities and differences between superatoms and atoms from a new perspective and suggests a promising research direction in superatom chemistry.
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