It is still a challenge
to find high-efficiency adsorbents for
the separation of noble gases. In this work, we combine the grand
canonical Monte Carlo (GCMC) simulation and adsorption integral equation
to theoretically characterize the pore size distribution (PSD) of
experimentally synthesized nitrogen-doped nanoporous carbon (Carbon-ZX)
and further predict the selectivity of Carbon-ZX for Xe/Kr, Xe/Ar,
and Rn/N<sub>2</sub> mixtures. Results indicate that the selectivities
of Carbon-ZX for Xe/Kr and Xe/Ar apparently are greater than that
of other MOFs in the same conditions, which also is further confirmed
by Henry’s constant and isosteric adsorption heat. Moreover,
the Carbon-ZX for the Rn/N<sub>2</sub> binary mixture shows the extremely
high selectivity (about 800–1200) in the molar fraction <i>X</i><sub>Rn</sub> < 0.001, which means that Carbon-ZX is
a promising candidate for indoor Rn capture. In short, this work provides
a useful method to characterize the experimentally synthesized nanoporous
materials and further explores their applications in adsorption and
separation
