2016/01/31 by Hyeonhu Bae, Minwoo Park, Byungryul Jang +9 · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci
published as Scientific Reports 6, 21788 (2016) · 17 pages, 6 figures
arxiv created 2016/06/02 · arxiv updated 2016/06/03
Nano-materials, such as 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 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 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.