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Title: Optimizing Open Iron Sites in Metal–Organic Frameworks for Ethane Oxidation: A First-Principles Study

Authors:
 [1] ;  [2] ; ORCiD logo [3]
  1. Department of Chemical &, Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States, School of Materials Engineering, Purdue University, West Lafayette, Indiana 47907, United States
  2. Department of Chemical and Biomolecular Engineering, Clemson University, Clemson, South Carolina 29634, United States
  3. Department of Chemical &, Biological Engineering, Northwestern University, Evanston, Illinois 60208, United States
Publication Date:
Grant/Contract Number:
SC0012702; AC02-05CH11231
Type:
Published Article
Journal Name:
ACS Applied Materials and Interfaces
Additional Journal Information:
Journal Volume: 9; Journal Issue: 39; Related Information: CHORUS Timestamp: 2017-10-24 07:04:18; Journal ID: ISSN 1944-8244
Publisher:
American Chemical Society
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1371789