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
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author Maloney, Andrew G. P.
Wood, Peter A.
Parsons, Simon
author_facet Maloney, Andrew G. P.
Wood, Peter A.
Parsons, Simon
author_sort Maloney, Andrew G. P.
collection PubMed
description 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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spelling pubmed-53611432017-05-09 Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks Maloney, Andrew G. P. Wood, Peter A. Parsons, Simon CrystEngComm Chemistry 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. Royal Society of Chemistry 2016-05-14 2016-04-20 /pmc/articles/PMC5361143/ /pubmed/28496380 http://dx.doi.org/10.1039/c6ce00555a Text en This journal is © The Royal Society of Chemistry 2016 http://creativecommons.org/licenses/by-nc/2.0/uk/ This is an Open Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/by-nc/2.0/uk/) which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Chemistry
Maloney, Andrew G. P.
Wood, Peter A.
Parsons, Simon
Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks
title Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks
title_full Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks
title_fullStr Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks
title_full_unstemmed Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks
title_short Use of the PIXEL method to investigate gas adsorption in metal–organic frameworks
title_sort use of the pixel method to investigate gas adsorption in metal–organic frameworks
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5361143/
https://www.ncbi.nlm.nih.gov/pubmed/28496380
http://dx.doi.org/10.1039/c6ce00555a
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