Two types of carbonaceous materials have attracted a lot of attention recently: Porous aromatic frameworks and nitrogen-doped carbons. Porous aromatic frameworks (PAFs) have very large surface areas, over 5000 m2/g. We designed functionalized PAFs with CO2-phillic groups; using grand canonical Monte Carlo simulation, we simulated CO2 adsorption capacity and CO2/N2 selectivity of these functionalized PAFs and found that tetrafuran-like functional groups offer both high CO2 adsorption capacity and CO2/N2 selectivity. N-doped carbon has been used in many applications. We examined especially the effect of N doping on CO2 adsorption for both PAFs and porous carbons. In addition, we also designed three-dimensional covalent-frameworks for CO2 adsorption. In sum, we show that both pore size and negative charges on functional groups are important in CO2 adsorption.

Carbonaceous materials as CO<sub>2</sub> adsorbent: Design and simulation

248th National Meeting (2014)

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Carbonaceous materials as CO2 adsorbent: Design and simulation

Carbonaceous materials as CO₂ adsorbent: Design and simulation