Surface area and microporosity of pillared rectorite catalysts from a hybrid density functional theory method

Abstract

A hybrid density functional theory (DFT) method, using models previously developed for expanded montmorillonites, has been used to interpret the data for the adsorption of nitrogen at 77 K within the pores of a similarly expanded rectorite. Using these models and experimental isotherm data, the integral equation of adsorption was inverted by a regularization method to yield the micropore and mesopore size distribution over a wide range of pore widths. The results obtained are compared with the results of more traditional data treatments and indicate that this hybrid DFT method can provide realistic pore volume and surface area data in layered expanded silicates over the entire micro–meso porosity range.