An international study used ‘big data’ techniques to select an optimal material for CO2 capture from a virtual library of more than 300,000 materials classified as metal–organic frameworks (MOFs).
(Source: University of Granada)
Granada/Spain — Climate change is related to the anthropogenic emission of carbon dioxide (CO2) generated by intensive use of fossil fuels. The development of efficient technologies for CO2 capture and storage has been found to be a viable approach to mitigating this problem.
Professor Jorge Rodríguez Navarro, a researcher at the Department of Inorganic Chemistry of the University of Granada (UGR), has participated in an international study published in the journal Nature in which ‘big data’ techniques were used to select an optimal material for CO2 capture from a virtual library of more than 300,000 materials classified as metal–organic frameworks (MOFs). The results showed that the materials analysed outperformed classical porous materials, such as zeolite and activated carbon, when subjected to typical conditions of CO2 capture in thermal power plants.
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The methodology used in the trial was similar to that used in the selection of drugs by the pharmaceutical industry, in which a drug that fits well into the binding pocket of a protein that causes a given disease is mined from databases of known molecules. In this case, the target molecule was known (CO2), while the optimal material was not. “Using this ‘big data’ technique enabled us to identify the binding pocket presented by the best-performing materials, for which we coined the term ‘adsorbaphore’”, comments the author. This ‘adsorbaphore’ of the CO2 molecule consisted of two aromatic rings spaced 7 angstroms apart, which were capable of selectively binding a CO2 molecule, rather like a molecular ‘sandwich’ (see figure). Once the theoretically-optimal materials had been selected, they were synthesized and their performance studied in terms of CO2 capture.
References: Boyd, P.G., Chidambaram, A., García-Díez, E. et al. Data-driven design of metal–organic frameworks for wet flue gas CO2 capture. Nature 576, 253–56 (2019). doi:10.1038/s41586-019-1798-7
Stand vom 23.03.2021
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:quality(80)/images.vogel.de/vogelonline/bdb/1676900/1676936/original.jpg "Structure of the ‘adsorbaphore’ binding pocket for the CO2 molecule consisting of two aromatic rings spaced 7 angstroms apart, which are capable of selectively binding a CO2 molecule, rather like a molecular sandwich.")
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