Energy and medical applications require specific isotopes for nuclear fusion and imaging techniques. A class of barely nanoporous carbons have shown promise by Liu et al. (Science 2019 366, 613) in separating H2 and D2 by using a new class of materials called porous organic cages (POCs). Here, separation of H2 and D2isotopes via POCs are investigated using density functional theory and ab initio molecular dynamics at temperatures ranging between 30K and 100K. AIMD simulations using three variations of POCs: RCC3, CC3-S, and 6ET-RCC3 have identified clear separation capabilities resulting from functionalization of the POC pore and temperature. Investigation of velocity and energy barrier analysis identify that H2 and D2 are able to escape and enter the non-functionalized POCs, RCC3 and CC3-S, while escape is hindered in the functionalized POC, 6ET-RCC3. Mechanisms of H2/D2 escape from the pore are discussed, along with implications for design of future POCs for isotope separation.

Ab initio molecular dynamics of isotope separation in porous organic cages

ACS Spring Meeting 2021

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