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

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.