High and Selective Carbon Dioxide Capture in Nitrogen-Containing Aerogels via Synergistic Effects of Electrostatic In-Plane and Dispersive π-π-Stacking Interactions.

A new strategy for CO capture is reported based on the synergistic effect of electrostatic in-plane and dispersive π-π-stacking interactions of amide and indole with CO. Density functional theory illustrated that the amide group can have an increased ability to capture CO molecules that were just desorbed from an adjacent indole unit. We used this strategy to fabricate a microporous aerogel that exhibited a superior CO capture performance in both dry and wet conditions. The proposed synergistic effect is expected to be a new rationale for the design of CO capture materials.