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Sci Rep. 2016 Feb 23;6:21788. doi: 10.1038/srep21788.

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

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School of Physics, Konkuk University, Seoul 143-701, Korea.
Department of Physics and Graphene Research Institute, Sejong University, Seoul 143-747, Korea.
Department of Chemistry, Ulsan National Institute of Science and Technology, Ulsan 689-798, Korea.
Department of Environmental Engineering, Konkuk University, Seoul 143-701, Korea.
Department of Biological Sciences, Konkuk University, Seoul 143-701, Korea.
Department of Materials Science and Nanoengineering, Rice University, Houston, Texas 77005, United State.


Nanostructured materials, such as zeolites and metal-organic frameworks, have been considered to capture CO2. 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 CO2 capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO2 from gaseous mixtures under low CO2 pressures (~10(-3) bar) at 300 K and release it at ~450 K. CO2 binding to elements involves hybridization of the metal d orbitals with the CO2 π orbitals and CO2-transition metal complexes were observed in experiments. This result allows us to perform high-throughput screening to discover novel promising CO2 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 CO2 capture and open a new path to explore CO2 capture materials.

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