Use of the PIXEL method to investigate gas adsorption in metal-organic frameworks

作者：Maloney Andrew G P; Wood Peter A; Parsons Simon^*

来源：CrystEngComm, 2016, 18(18): 3273-3281.

DOI：10.1039/c6ce00555a

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, H-2, and N-2; Zn-2(BDC)(2)(TED) (BDC = 1,4-benzenedicarboxylic acid, TED = triethylenediamine) and H-2; 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.

• 出版日期2016