title: A compendium of potential energy maps of zeolites and molecular sieves.
abstract: We present potential maps of xenon in 20 different zeolites and molecular sieves. The potential maps reveal both the accessible pore volume and localized adsorption sites and so are important in understanding adsorption and diffusion processes in nanoporous materials. We examine zeolites and molecular sieves with one-dimensional channel-like nanopores (zeolite-Theta 1, AlPO4-5, zeolite-Omega, zeolite-L, ZSM-12, AlPO4-8, and VPI-5), with two-dimensional intersecting channel-like nanopores (ZSM-5 [silicalite], ZSM-11, ferrierite, mordenite, and zeolite-Beta), and with three-dimensionally connected cagelike nanopores (zeolite-A, zeolite-Rho, zeolite-Y, sodalite, chabazite, cloverite, cation-poor zeolite-A, and cation-rich zeolite-A). We report the fraction of pore volume accessible, the maximum energy well depth at the adsorption sites, and the activation energy to move between sites. We note several examples of surprising similarities and differences between various molecular sieves. In several instances, we show that these potential profiles are relevant for other small Lennard-Jones-like molecules. By comparison with published Monte Carlo and molecular dynamics simulations, we show that the density distributions of adsorbates at low density are well predicted by the potential maps.
authors.affiliation: Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis 55455-0132, USA.
authors.forename: D
authors.initials: D
authors.lastname: Keffer
authors.forename: V
authors.initials: V
authors.lastname: Gupta
authors.forename: D
authors.initials: D
authors.lastname: Kim
authors.forename: E
authors.initials: E
authors.lastname: Lenz
authors.forename: H T
authors.initials: HT
authors.lastname: Davis
authors.forename: A V
authors.initials: AV
authors.lastname: McCormick
mesh_terms: D002412:Cations; D008958:Models, Molecular; D014978:Xenon / Q000737:chemistry*; D017641:Zeolites / Q000737:chemistry*
chemical_list: D002412:Cations; D017641:Zeolites; D014978:Xenon