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

  1. Charithea Charalambous
  2. Fergus Mcilwaine
  3. Elias Moubarak
  4. Berend Smit
  5. Susana García Herrero
Boletín del Grupo Español del Carbón

ISSN: 2172-6094

Year of publication: 2021

Issue: 61

Pages: 14-18

Type: Article

More publications in: Boletín del Grupo Español del Carbón



  • Social Sciences: C

Journal Citation Indicator (JCI)

  • Year 2021
  • Journal Citation Indicator (JCI): 0.05
  • Best Quartile: Q4
  • Area: MATERIALS SCIENCE, MULTIDISCIPLINARY Quartile: Q4 Rank in area: 408/414


Finding the optimal solid adsorbent to capture CO2 for a given source of CO2 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