H$_2$ + H$_2$O -> H$_4$O: Synthesizing Hyper-hydrogenated Water in Small-Sized Fullerenes?

TL;DR

This study demonstrates that small fullerenes can act as nanoreactors to synthesize a hyperhydrogenated water molecule, H4O, from H2 and H2O under ambient conditions, revealing new possibilities for confined-space chemistry.

Contribution

The paper introduces the novel concept of using small fullerenes as nanoreactors to produce hyperhydrogenated water molecules through ab initio simulations.

Findings

H4O can be formed inside small fullerenes at ambient conditions.

H4O remains stable and rotates freely within the fullerene cavity.

H4O exhibits high thermodynamic and chemical stability within the fullerene.

Abstract

Nanoscale confinement provides an ideal platform to rouse some exceptional reactions which cannot happen in the open space. Intuitively, H2 and H$_2$O cannot react. Herein, through utilizing small-sized fullerenes (C$_{24}$, C$_{26}$, C$_{28}$, and C$_{30}$) as nanoreactors, we demonstrate that a hyperhydrogenated water species, H$_4$O, can be easily formed using H2 and H$_2$O under ambient conditions by ab initio molecular dynamics simulations.The H$_4$O molecule rotates freely in the cavity of the cages and maintains its structure during the simulations. Further theoretical analysis indicates that H$_4$O in the fullerene possesses high stability thermodynamically and chemically, which can be rationalized by the electron transfer between H$_4$O and the fullerene. This work highlights the possibility of utilizing fullerene as a nanoreactor to provide confinement constraints for unexpected chemistry.