Postcombustion CO<sub>2</sub> Capture in Functionalized
Porous Coordination Networks
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Abstract
Motivated
by recent experimental reports of zirconium porous coordination
networks (PCNs) [<i>J. Am. Chem. Soc.</i> <b>2012</b>, <i>134</i>, 14690–14693], which have demonstrated
a good stability and CO<sub>2</sub> adsorption capacity, we investigate
the influence of flue gas impurities and functional groups on the
performance of PCN frameworks in selective CO<sub>2</sub> capture.
Using a combination of grand canonical Monte Carlo (GCMC) simulations
and first-principles calculations, we find that O<sub>2</sub> and
SO<sub>2</sub> impurities in flue gas have a negligible influence
on CO<sub>2</sub> selectivity in all PCN frameworks. However, because
of strong electrostatic interaction between H<sub>2</sub>O molecules
and the framework, CO<sub>2</sub> selectivity decreases in all PCN
structures in the presence of water impurities in the flue gas. Our
studies suggest that the PCN-59 framework can be a good candidate
for selective CO<sub>2</sub> separation from a predehydrated flue
gas mixture
