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This content will become publicly available on August 17, 2019

Title: First principles Monte Carlo simulations of unary and binary adsorption: CO 2 , N 2 , and H 2 O in Mg-MOF-74

Dative bonding of adsorbate molecules onto coordinatively-unsaturated metal sites in metal–organic frameworks (MOFs) can lead to unique adsorption selectivities.
Authors:
ORCiD logo [1] ; ORCiD logo [2] ; ORCiD logo [3] ; ORCiD logo [4] ; ORCiD logo [2]
  1. Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, USA
  2. Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, USA, Department of Chemical Engineering and Materials Science
  3. Department of Chemistry and Chemical & Biomolecular Engineering, University of California, Berkeley, USA, Materials Sciences Division
  4. Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, USA
Publication Date:
Grant/Contract Number:
FG02-17ER16362; De-AC02-06CH11357
Type:
Publisher's Accepted Manuscript
Journal Name:
Chemical Communications
Additional Journal Information:
Journal Name: Chemical Communications; Journal ID: ISSN 1359-7345
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1467129