Modeling biomimetic absorbent compounds for capturing carbon dioxide

Carbon capture and storage is a critical component of negative emission technologies for achieving economy-wide carbon neutrality to mitigate climate change and limit global temperature increase. Removal of CO2 can be undertaken after the standard pollution controls. Yet, the separation of CO2 from flue gas via CO2 capture processes is challenging because a high volume of gas must be treated, the CO2 is dilute, the flue gas is at atmospheric pressure, trace impurities can degrade capture media, and the captured CO2 must be compressed. We present a computational study of a novel family of biomimetic materials for such carbon capture processes based on the Crassulacean Acid Metabolism. Phosphoenolpyruvate serves as a template for designing similar molecules for use as CO2 solvents with designed thermochemical properties.