Density functional theory model of adsorption on amorphous and microporous solids

Abstract

We suggest a model of adsorption in pores with amorphous and microporous solid walls, named the quenched solid non-local density functional theory (QSNLDFT) model. We consider a multicomponent non-local density functional theory (NLDFT), in which the solid is treated as a quenched component with a fixed spatially distributed density. Drawing on several prominent examples, we show that QSNLDFT model produces smooth isotherms of mono- and polymolecular adsorption, which resemble experimental isotherms on amorphous surfaces. The model reproduces typical behaviors of N 2 isotherms on micro- mesoporous materials, such as SBA-15. QSNLDFT model offers a systematic approach to the account for the surface roughness/heterogeneity in pore structure characterization methods.