A compendium of potential energy maps of zeolites and molecular sieves

D. Keffer, Vishwas Gupta, David Kim, Elizabeth Lenz, H. Ted Davis, Alon V. McCormick

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)108-116
Number of pages9
JournalJournal of Molecular Graphics
Volume14
Issue number2
DOIs
StatePublished - Apr 1996

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