3 years ago

Nitrogen-Doped Nanoporous Carbons for Selective Separation of Ar/Kr/Xe/Rn Gases: An Experiment-Based Simulation Study

Nitrogen-Doped Nanoporous Carbons for Selective Separation of Ar/Kr/Xe/Rn Gases: An Experiment-Based Simulation Study
Dapeng Cao, Xiaofei Zeng, Fei Chen
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/N2 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/N2 binary mixture shows the extremely high selectivity (about 800–1200) in the molar fraction XRn < 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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b04213

DOI: 10.1021/acs.jpcc.7b04213

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