High-throughput screening of metal-porphyrin-like graphenes for selective capture of carbon dioxide
| Autor: | Bae, Hyeonhu, Park, Minwoo, Jang, Byungryul, Kang, Yura, Park, Jinwoo, Lee, Hosik, Chung, Haegeun, Chung, ChiHye, Hong, Suklyun, Kwon, Yongkyung, Yakobson, Boris I., Lee, Hoonkyung |
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| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | Scientific Reports 6, 21788 (2016) |
| Druh dokumentu: | Working Paper |
| Popis: | Nano-materials, such as 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 at 300 K and release it at ~450 K. CO$_2$ binding to elements involves hybridization of the metal d orbitals with the CO$_2$ $\pi$ 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 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. Comment: 17 pages, 6 figures |
| Databáze: | arXiv |
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