The discovery of porous materials for post-combustion carbon dioxide (CO2) separation requires tailor- designed pores that can selectively capture CO2 over other prominent flue gas components (nitrogen, water). Herein, we report a rational materials design method that involves high-throughput computational screening and mining similar pore binding sites for strong CO2 adsorption and selectivity. Out of 325,000 hypothetically generated metal-organic frameworks (MOFs), we identified a new active site, suitable for a CO2 monolayer to adsorb. Two porous MOFs with this specific active site were synthesized, exhibiting outstanding stability upon activation and on exposure to various conditions. In-situ CO2 loading studies facilitate the identification of the active site, and the breakthrough profiles highlight that the CO2 separation performance of these MOFs and CO2/N2 selectivities remain unaffected under dry and humid post-combustion thermodynamic conditions.

[1] Boyd, P. G.; Chidambaram, A.; Garcia-Doez, E.; Ireland, C. P.; Daff, T. D.; Bounds, R.; Gładysiak, A.; Schouwink, P.; Moosavi, M. S.; Maroto-Valer, M.; Reimer, J. A.; Navarro, J. A.; Woo, T. K.; Smit, B.* Data Driven Design of Metal- Organic Frameworks for Wet Flue Gas CO2 Capture, Nature, 2019, 576 (7786), 253-256

Biography: https://chemistry.oregonstate.edu/content/kyriakos-stylianou .Dr. Kyriakos C. Stylianou was born in Larnaca, Cyprus. He received his PhD from the University of Liverpool under the supervision of Professor Matthew J. Rosseinsky and co-supervision of Professor Darren Bradshaw. Upon completion of his PhD, he was awarded with the prestigious Marie Curie fellowship and collaborated with Professor Daniel Maspoch at the Catalan Institute of Nanotechnology and Nanoscience. At EPFL Valais, he led the synthetic activity of the Laboratory of Molecular Simulation, and the research focus of his team was based on the synthesis of new porous materials for energy, environmental and sensing applications. In 2016, he was successful with the Ambizione Energy grant from the Swiss National Science Foundation to investigate the potential of MOFs as photocatalysts. Currently, he is an Assistant Professor in Chemistry at Oregon State University and his group’s research activity lies on the synthesis of new nanoporous materials namely metal-organic frameworks for carbon capture, photocatalytic hydrogen generation and water purification.