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

Endong Wang; Yi Gao

doi:10.1021/acs.jpca.2c07279

paper

H $_{2}$ + H $_{2}$ O -> H $_{4}$ O: Synthesizing Hyper-hydrogenated Water in Small-Sized Fullerenes?

arXiv:2210.06689 · doi:10.1021/acs.jpca.2c07279

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.

This work has been accepted by J. Phys. Chem. A (J. Phys. Chem. A 2023, 127, 5, 1190-1195)

H2​ + H2​O -> H4​O: Synthesizing Hyper-hydrogenated Water in Small-Sized Fullerenes?

Abstract

H $_{2}$ + H $_{2}$ O -> H $_{4}$ O: Synthesizing Hyper-hydrogenated Water in Small-Sized Fullerenes?