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Title: Nitrogen-doped porous aromatic frameworks for enhanced CO 2 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 CO 2 adsorption capacities with grand canonical Monte Carlo (GCMC) simulations. Among various NPAFs considered, one with imidazole groups shows the highest adsorption capacity for CO 2 (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 CO 2 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:
AC05-00OR22725; AC02-05CH11231
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 Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC); USDOE Laboratory Directed Research and Development (LDRD) Program
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