Abstract
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), however, 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 study suggests that adding N functionality to the organic linkers is a promising way to increase CO2 adsorption capacity of PAFs at ambient condition.
Original language | English |
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Pages (from-to) | 191-195 |
Number of pages | 5 |
Journal | Journal of Colloid and Interface Science |
Volume | 438 |
DOIs | |
State | Published - Jan 5 2015 |
Funding
This work was sponsored by the Laboratory Directed Research and Development Program at Oak Ridge National Laboratory , managed by UT-Battelle, LLC for the U.S. Department of Energy and used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC02-05CH11231 .
Keywords
- CO capture
- Material design
- Molecular simulation
- Nitrogen-doping
- Porous material