D₂/H₂quantum sieving in microporous carbons: a theoretical study on the effects of pore size and pressure

The adsorption of hydrogen and deuterium in slit-shaped carbon pores is studied by grand canonical Monte Carlo simulations. All interactions are assumed to be of Lennard–Jones type, while the Feynman–Hibbs expression is used to account for quantum effects. The interaction energy of both isotopes inside the slit pore space is discussed thoroughly. Furthermore, pure component adsorption isotherms of both isotopes were simulated at 77 K for pressures up to 20 bar in slit pores having widths of up to 2.0 nm. According to our simulations, in equilibrium, slit pores reveal slight deuterium selectivity over hydrogen, and this quantum-based selectivity depends both on pressure and pore size.