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Nanopore Structure and Sorption Properties of Cu−BTC Metal−Organic Framework
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.
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Metadata
- Authors
- Vishnyakov, A., Ravikovitch, P. I., Neimark, A. V., Bülow, M., & Wang, Q. M.
- Venue
- Nano Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-05-09
- Volume
- 3
- Issue
- 6
- Pages
- 713-718
- ISSN
- 1530-6984 (ISSN-L)
- 1530-6992
- OpenAlex
- W2135506280
- Cited by
- 395
- References
- 18
- FWCI
- 7.13
- Type
- journal article
- Language
- en
- Open access
- closed
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