Issue 10, 2016

Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V)

Abstract

Electronic energies and elastic constants of four amino functionalized MIL-47(V) supercells were computed using plane wave density functional theory to determine the influence of the substituent positions on the organic linker. An inverse relationship between the ab initio energies and the elastic constants was found, indicating that the high electronic stability correlates with high mechanical stability. Torsion in all supercells was induced upon substitution, which caused strain in the NH2-MIL-47(V) supercell. The combined effect of the substituent bulkiness and the induced torsion reduced the pore volume of the NH2-MIL-47(V) structures by >7% and the surface area by >14% with respect to MIL-47(V). This reduction was confirmed by lower saturation capacities of methane, CO2 and benzene. When unfavourable substituent positions are chosen, large torsions caused a further reduction of the saturation capacity. Differences in surface area, pore volume and saturation capacity illustrate the importance of choosing the correct NH2-MIL-47(V) supercell.

Graphical abstract: Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V)

Supplementary files

Article information

Article type
Paper
Submitted
01 sept. 2015
Accepted
20 nov. 2015
First published
30 nov. 2015
This article is Open Access
Creative Commons BY license

Dalton Trans., 2016,45, 4309-4315

Author version available

Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V)

J. Heinen and D. Dubbeldam, Dalton Trans., 2016, 45, 4309 DOI: 10.1039/C5DT03399C

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