Understanding and controlling water stability of MOF-74

Zuluaga, Sebastian; Fuentes-Fernandez, Erika M.  A.; Tan, Kui; Xu, Feng; Li, Jing; Chabal, Yves J.; Thonhauser, Timo

doi:10.1039/c5ta10416e

Title: Understanding and controlling water stability of MOF-74

Journal Article · Fri Jan 01 00:00:00 EST 2016 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c5ta10416e· OSTI ID:1565461

Zuluaga, Sebastian ^[1]; Fuentes-Fernandez, Erika M. A. ^[2]; Tan, Kui ^[2]; Xu, Feng ^[3]; Li, Jing ^[3]; Chabal, Yves J. ^[2]; Thonhauser, Timo ^[1]

Department of Physics; Wake Forest University; Winston-Salem; USA
Department of Materials Science and Engineering; University of Texas at Dallas; Richardson; USA
Department of Chemistry and Chemical Biology; Rutgers University; Piscataway; USA

Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We show that this instability and the accompanying reduction of the CO2 uptake capacity of MOF-74 under humid conditions originate in the water dissociation reaction H2O → OH + H at the metal centers. After this dissociation, the OH groups coordinate to the metal centers, explaining the reduction in the MOF's CO2 uptake capacity. This reduction thus strongly depends on the catalytic activity of MOF-74 towards the water dissociation reaction. We further show that—while the water molecules themselves only have a negligible effect on the crystal structure of MOF-74—the OH and H products of the dissociation reaction significantly weaken the MOF framework and lead to the observed crystal structure breakdown. With this knowledge, we propose a way to suppress this particular reaction by modifying the MOF-74 structure to increase the water dissociation energy barrier and thus control the stability of the system under humid conditions.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725; FG02-08ER46491

OSTI ID:: 1565461

Journal Information:: Journal of Materials Chemistry. A, Vol. 4, Issue 14; ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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