Nanopore structure and sorption properties of Cu-BTC metal-organic framework

Aleksey Vishnyakov, Peter I. Ravikovitch, Alexander V. Neimark, Martin Bülow, Qing Min Wang

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Abstract

Grand canonical Monte Carlo simulations in conjunction with high-resolution low-pressure argon adsorption experiments were employed to study adsorption mechanisms on the copper(II) benzene-1,3,5-tricarboxylate metal-organic framework (Cu-BTC). We constructed a molecular structural model of Cu-BTC. The pore network of Cu-BTC has a simple cubic symmetry. It consists of main channels of a square cross-section of ca. 0.9 nm diameter and tetrahedral side pockets of ca. 0.5 nm, which are connected to the main channels by triangular windows of ca. 0.35 nm diameter. Using a parameterized united-atom force field, we have determined the preferential adsorption sites and the sequence of adsorption mechanisms from a gradual filling of the side pockets to a stepwise adsorption and condensation in the main channels. The simulation results agree quantitatively with the experimental isotherm of argon up to almost complete filling of the pore network.

Original languageEnglish (US)
Pages (from-to)713-718
Number of pages6
JournalNano Letters
Volume3
Issue number6
DOIs
Publication statusPublished - Jun 1 2003
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

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