Can we systematically screen millions of chemical structures for cost-effective carbon capture?

Finding the optimal solid adsorbent to capture CO2 for a given source of CO(2 )and sink (destination) of CO2 is an interesting scientific and technological question. There are millions of materials to choose from and we lack the capacity to synthesize and test all of them. In this work, we show how one can computationally screen thousands of materials and identify the best performing ones by using process-driven key performance indicators that are representative of a capture process that is specifically design for a particular CO2 source and sink. As an illustration of the methodology, we use as an example the capture of CO2 from a waste-to-energy power plant.