Efficient identification of hydrophobic MOFs: Application in the capture of toxic industrial chemicals
Change log
Authors
Moghadam, PZ
Fairen-Jimenez, D
Snurr, RQ
Abstract
A novel and quick computational strategy is developed based on water Henry's constants to distinguish different levels of hydrophobicity among metal–organic frameworks. The technique is applied to a large database of MOFs to identify hydrophobic materials.
Description
Keywords
3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences
Journal Title
Journal of Materials Chemistry A
Conference Name
Journal ISSN
2050-7488
2050-7496
2050-7496
Volume Title
4
Publisher
Royal Society of Chemistry (RSC)
Publisher DOI
Sponsorship
We thank the Army Research Office (grant W911NF-12-1-0130) and the EPSRC IAA Partnership Development Award (RG/75759) for financial support. Computational work was partly supported by Northwestern University's shared computer system, Quest (project: P20261). D. F.-J. thanks the Royal Society for funding through a University Research Fellowship. We also thank Prof. Omar Yaghi and Dr Hiroyasu Furukawa for supplying the experimental water isotherms for some of the MOFs studied in this work. We thank Dr Pritha Ghosh and Dr Diego A. Gomez-Gualdron for fruitful discussions.