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We find that nonpolar molecules adsorb preferentially in the small tetrahedral cages, whereas alcohols and water molecules adsorb close to the copper atoms in one of the big cages. Blocking potentially enhances selective adsorption and separation and we therefore investigate how to block these cages in a practical manner.

We propose to use ionic liquids for it and we find that the addition of these components reduces the adsorption of polar molecules near the open metal centers.

For this reason, the presence of ionic liquids reduces the attack of the molecules of water to the metallic centers improving the framework stability. Lennard-Jones parameters and point charges for adsorbent, adsorbates, and ionic liquids, the computed energies of adsorption and Henry coefficients of the gases in the structure, and additional details about molecular siting.

The American Chemical Society holds a copyright ownership interest in any copyrightable Supporting Information. Files available from the ACS website may be downloaded for personal use only.

Users are not otherwise permitted to reproduce, republish, redistribute, or sell any Supporting Information from the ACS website, either in whole or in part, in either machine-readable form or any other form without permission from the American Chemical Society.

For permission to reproduce, republish and redistribute this material, requesters must process their own requests via the RightsLink permission system. C , , 21 , View Author Information. Utrera km. Cite this: J. C , , 21 , — Article Views Altmetric -.

Citations Supporting Information. Cited By. This article is cited by 58 publications. Sungmin Han, Ryan A. Ciufo, Bryan R. Wygant, Benjamin K. Keitz, C. Buddie Mullins. ACS Catalysis , 10 9 , Ferreira, Rui P. Rubin, Melissa M. Inorganic Chemistry , 58 16 , Nanoconfined Ionic Liquids. Chemical Reviews , 10 , Singh, Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer, and James A. The Journal of Physical Chemistry C , 19 , Vicent-Luna, A.

Luna-Triguero, and S. The Journal of Physical Chemistry C , 41 , The Journal of Physical Chemistry C , 31 , Sholl, and Sankar Nair. Dhumal, Manish P. Singh, James A. Anderson, Johannes Kiefer, and Hyung J. The Journal of Physical Chemistry C , 6 , The Journal of Physical Chemistry C , 3 , Kelly, Caleb Swain, Stephen R. Leone, and Mary K. The Journal of Physical Chemistry C , 7 , The Journal of Physical Chemistry C , 1 , Calero and P.

Peterson, Peter D. Southon, Gregory J. Halder, David J. Price, Joseph J. Bevitt, and Cameron J. Chemistry of Materials , 26 16 , Lotsch, and Roland Pohle. Analytical Chemistry , 86 14 , Baron, and Joeri F. Langmuir , 30 26 , Rosenbach, Jr.

Jobic, A. Ghoufi, T. Devic, M. Koza, N. Ramsahye, C. Mota, C. Serre, and G. The Journal of Physical Chemistry C , 26 , Wong-Foy, and Adam J. Langmuir , 30 8 , Herm, Eric D. Bloch, and Jeffrey R. Hydrocarbon Separations in Metal—Organic Frameworks.

Chemistry of Materials , 26 1 , For permission to reproduce, republish and redistribute this material, requesters must process their own requests via the RightsLink permission system. C , , 21 , View Author Information. Utrera km. Cite this: J. C , , 21 , — Article Views Altmetric -. Citations Supporting Information. Cited By. This article is cited by 58 publications. Sungmin Han, Ryan A. Ciufo, Bryan R. Wygant, Benjamin K. Keitz, C. Buddie Mullins. ACS Catalysis , 10 9 , Ferreira, Rui P.

Rubin, Melissa M. Inorganic Chemistry , 58 16 , Nanoconfined Ionic Liquids. Chemical Reviews , 10 , Singh, Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer, and James A. The Journal of Physical Chemistry C , 19 , Vicent-Luna, A. Luna-Triguero, and S.

The Journal of Physical Chemistry C , 41 , The Journal of Physical Chemistry C , 31 , Sholl, and Sankar Nair. Dhumal, Manish P. Singh, James A. Anderson, Johannes Kiefer, and Hyung J. The Journal of Physical Chemistry C , 6 , The Journal of Physical Chemistry C , 3 , Kelly, Caleb Swain, Stephen R.

Leone, and Mary K. The Journal of Physical Chemistry C , 7 , The Journal of Physical Chemistry C , 1 , Calero and P. Peterson, Peter D. Southon, Gregory J. Halder, David J. Price, Joseph J. Bevitt, and Cameron J.

Chemistry of Materials , 26 16 , Lotsch, and Roland Pohle. Analytical Chemistry , 86 14 , Baron, and Joeri F. Langmuir , 30 26 , Rosenbach, Jr. Jobic, A. Ghoufi, T. Devic, M. Koza, N. Ramsahye, C. Mota, C. Serre, and G.

The Journal of Physical Chemistry C , 26 , Wong-Foy, and Adam J. Langmuir , 30 8 , Herm, Eric D. Bloch, and Jeffrey R. Hydrocarbon Separations in Metal—Organic Frameworks. Chemistry of Materials , 26 1 , The Journal of Physical Chemistry C , 40 , The Journal of Physical Chemistry C , 35 , Performance evaluation of CuBTC composites for room temperature oxygen storage. RSC Advances , 10 67 , Chemosphere , , Surface-effect on detection ability of fluorescent Eu btc metal—organic frameworks to metal ions.

Nanomaterials , 10 6 , Wang, J.

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