Molecular CO 2 Storage: State of a Single-Molecule Gas.

CO 2 evolution is one of the urgent global issues; meanwhile, understanding of sorptive/dynamic behavior is crucial to create next-generation encapsulant materials with stable sorbent processes. Herein, we showcase molecular CO 2 storage constructed by a [60]fullerenol nanopocket. The CO 2 density reaches 2.401 g/cm 3 within the nanopore, showing strong intramolecular interactions, which induce nanoconfinement effects such as forbidden translation, restricted rotation, and perturbed vibration of CO 2 . We also disclosed an equation of state for a molecular CO 2 gas, revealing a very low pressure of 3.14 rPa (1 rPa = 10 -27 Pa) generated by the rotation/vibration at 300 K. Curiously enough, the CO 2 capture enabled to modulate an external property of the encapulant material itself, i.e., association of the [60]fullerenol via intercage hydrogen-bonding.