Effect of pore structure on the selectivity of carbon materials for the separation of CO2/H2 mixtures: new insights from molecular simulation†
Abstract
Molecular simulations were performed to study the effect of the nanoporous structure on the selectivity of carbon materials for the adsorption of carbon dioxide from mixtures of carbon dioxide and hydrogen at 298 K and for fluid compositions: xCO2/xH2 = 1/9 and 2/8. Both carbon dioxide and hydrogen were studied using classical Lennard-Jones intermolecular potentials. Typical pore geometries such as slit-shaped pores and