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Title: Nitrogen-doped porous aromatic frameworks for enhanced CO2 adsorption

Recently synthesized porous aromatic frameworks (PAFs) exhibit extremely high surface areas and exceptional thermal and hydrothermal stabilities. Using computer-aided design, we propose new PAFs, designated as NPAFs, by introducing nitrogen-containing groups to the biphenyl unit and predict their CO2 adsorption capacities with grand canonical Monte Carlo (GCMC) simulations. Among various NPAFs considered, one with imidazole groups shows the highest adsorption capacity for CO2 (11.5wt % at 1bar and 298K) , in comparison with 5wt % for the parent PAF (PAF- 1) at the same condition. At higher pressures (around 10bar) ,though, another NPAF with pyridinic N groups performs much better than the rest due to its greater pore volume in addition to the N functionality. This research suggests that adding N functionality to the organic linkers is a promising way to increase CO2 adsorption capacity of PAFs at ambient condition.
 [1] ;  [1] ;  [2] ;  [1]
  1. Univ. of California, Riverside, CA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Colloid and Interface Science
Additional Journal Information:
Journal Volume: 438; Journal ID: ISSN 0021-9797
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC); ORNL LDRD Director's R&D
Country of Publication:
United States
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY CO2 capture; Porous material; Material design; Nitrogen-doping; Molecular simulation