High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide

Abstract Nanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO 2 . However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO 2 capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO 2 from gaseous mixtures under low CO 2 pressures (~10 − 3 bar) at 300 K and release it at ~450 K. CO 2 binding to elements involves hybridization of the metal d orbitals with the CO 2 π orbitals and CO 2 -transition metal complexes were observed in experiments. This result allows us to perform high-throughput screening to discover novel promising CO 2 capture materials with empty d orbitals (e.g., Sc– or V–porphyrin-like graphene) and predict their capture performance under various conditions. Moreover, these findings provide physical insights into selective CO 2 capture and open a new path to explore CO 2 capture materials.