Universal insertion of molecules in ionic compounds under pressure.

ABSTRACT: Using first-principles calculations and crystal structure search methods, we found that many covalently bonded molecules such as H₂, N₂, CO₂, NH₃, H₂O and CH₄ may react with NaCl, a prototype ionic solid, and form stable compounds under pressure while retaining their molecular structure. These molecules, despite whether they are homonuclear or heteronuclear, polar or non-polar, small or large, do not show strong chemical interactions with surrounding Na and Cl ions. In contrast, the most stable molecule among all examples, N₂, is found to transform into cyclo-N₅^- anions while reacting with NaCl under high pressures. It provides a new route to synthesize pentazolates, which are promising green energy materials with high energy density. Our work demonstrates a unique and universal hybridization propensity of covalently bonded molecules and solid compounds under pressure. This surprising miscibility suggests possible mixing regions between the molecular and rock layers in the interiors of large planets.

SUBMITTER: Peng F 

PROVIDER: S-EPMC10858741 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature