title: Modeling Nitrogen Adsorption in Spherical Pores of Siliceous Materials by Density Functional Theory.
abstract: Adsorption of nitrogen in spherical pores of FDU-1 silica at 77 K is considered by means of a nonlocal density functional theory (NLDFT) accounting for a disordered structure of pore walls. Pore size distribution analysis of various FDU-1 samples subject to different temperatures of calcination revealed three distinct groups of pores. The principal group of pores is identified as ordered spherical mesopores connected with each other by smaller interconnecting pores and irregular micropores present in the mesopore walls. To account for the entrances (connecting pores) into spherical mesopores, a concept of solid mass distribution with respect to the apparent density was introduced. It is shown that the introduction of the aforementioned distribution was sufficient to quantitatively describe experimental adsorption isotherms over the entire range of relative pressures spanning six decades.
authors.affiliation: Department of Chemical Engineering, University of Queensland, St. Lucia, Queensland 4072, Australia, and Department of Chemistry, Kent State University, Kent, Ohio 44242.
authors.forename: E A
authors.initials: EA
authors.lastname: Ustinov
authors.affiliation: Department of Chemical Engineering, University of Queensland, St. Lucia, Queensland 4072, Australia, and Department of Chemistry, Kent State University, Kent, Ohio 44242.
authors.forename: D D
authors.initials: DD
authors.lastname: Do
authors.affiliation: Department of Chemical Engineering, University of Queensland, St. Lucia, Queensland 4072, Australia, and Department of Chemistry, Kent State University, Kent, Ohio 44242.
authors.forename: M
authors.initials: M
authors.lastname: Jaroniec