⁴He/³He separation using oxygen-functionalized nanoporous graphene

First-principles density functional calculations have been used to model various oxygen-functionalized graphene nanopores, and quantum tunneling corrected transition state theory was used to investigate their ⁴He/³He separation performances under both kinetic competition and thermally driven steady-state conditions at the temperature range of 10-120 K. It is found that the two quantum effects, zero-point energy and quantum tunneling, which act in opposite directions, show different levels of participation in each set of process conditions. Under the kinetic competition conditions, the selectivity in helium isotope transmission is more affected by zero-point energy differences at the transition state structure, while the steady state separation factor is more affected by quantum tunneling. As a result of the present study, the efficiencies of all model pores are compared under both process conditions and the best pore structures are introduced.