论文标题
h $ _2 $ + h $ _2 $ o-> h $ _4 $ o：合成小型富勒烯中的超氢化水吗？
H$_2$ + H$_2$O -> H$_4$O: Synthesizing Hyper-hydrogenated Water in Small-Sized Fullerenes?
论文作者
论文摘要
纳米级禁令提供了一个理想的平台，以激发一些在开放空间中无法发生的异常反应。直观地，H2和H $ _2 $ O无法做出反应。在此，通过利用小型富勒烯（c $ _ {24} $，c $ _ {26} $，c $ _ {28} $和c $ _ {30} $）作为纳米反应器，我们证明，使用h $ _4 $ o的h.4 $ o y $ o y y $ o y y $ o__2仿真。h $ _4 $ o分子在笼子的腔中自由旋转，并在模拟过程中保持其结构。进一步的理论分析表明，富勒烯中的H $ _4 $ O具有高稳定性的热力学和化学上，可以通过H $ _4 $ O和Fullerene之间的电子传输合理化。这项工作强调了利用富勒烯作为纳米反应器的可能性，为意外化学提供限制。
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.
