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Updated: Mar 2, 2026

Author Spotlight: Characterizing Porous Materials for Aiding the Development of Robust Metal-Organic Frameworks with Adsorption Behavior
Published on: March 8, 2024
Use of the PIXEL method to investigate gas adsorption in metal-organic frameworks
Andrew G P Maloney1,2, Peter A Wood2, Simon Parsons1
1EaStCHEM School of Chemistry and Centre for Science at Extreme Conditions , The University of Edinburgh , King's Buildings , West Mains Road , Edinburgh , EH9 3FJ , UK . Email: S.Parsons@ed.ac.uk ; ; Tel: +44 (0)131 650 5804.
Abstract:
PIXEL has been used to perform calculations of adsorbate-adsorbent interaction energies between a range of metal-organic frameworks (MOFs) and simple guest molecules. Interactions have been calculated for adsorption between MOF-5 and Ar, H2, and N2; Zn2(BDC)2(TED) (BDC = 1,4-benzenedicarboxylic acid, TED = triethylenediamine) and H2; and HKUST-1 and CO2. The locations of the adsorption sites and the calculated energies, which show differences in the Coulombic or dispersion characteristic of the interaction, compare favourably to experimental data and literature energy values calculated using density functional theory.
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