Theoretical studies on the affinity of CO2 and N2 molecules to solid surfaces

Abstract

Materials suitable for inorganic membranes with high efficiency for the gas separation process were studied by means of computational chemistry. It was shown that the difference in affinities of molecules to surfaces estimated from adsorption energies on model clusters is an important factor in making an effective membrane. Magnesia and alumina were shown to be effective in CO2/N2 separation system while silica and titania should not be selective materials.