H 2 + H 2 O → H 4 O: Synthesizing Hyperhydrogenated Water in Small-Sized Fullerenes?

Nanoscale confinement provides an ideal platform to rouse some exceptional reactions which cannot happen in the open space. Intuitively, H 2 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 H 2 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.