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

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-benzenedicarboxy...

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Detalles Bibliográficos
Autores principales: Maloney, Andrew G. P., Wood, Peter A., Parsons, Simon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2016
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5361143/
https://www.ncbi.nlm.nih.gov/pubmed/28496380
http://dx.doi.org/10.1039/c6ce00555a
Descripción
Sumario: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 CO(2). 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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