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Author Spotlight: Standardizing the Development of Amine-Based Silica Composites as CO2 Adsorbents for Direct Air Capture
Published on: September 29, 2023
Carbon dioxide capture with the ozone-like polynitrogen molecule Li3N3
Miquel Torrent-Sucarrat1, António J C Varandas
1Departamento de Química and Centro de Química, Universidade de Coimbra , 3004-535 Coimbra, Portugal.
Abstract:
In a very recent article (Chem.-Eur. J. 2014, 20, 6636), Olson et al. performed a theoretical study of the low-lying isomers of Li3N3 and found that two of the most stable structures show a novel N3(3-) molecular motif, which possesses structural and chemical bonding features similar to ozone. We explore a first application of these new Li3N3 species as a captor of carbon dioxide. Our results conclude that this is a very exothermic and exoergic process (the capture of one and two carbon dioxide molecules on Li3N3 releases, respectively, 42 and 70 kcal mol(-1) in relative free energy values evaluated at the CCSD(T)/aug-cc-pVTZ//B3LYP/aug-cc-pVTZ level of theory), which apparently occurs without any energy barrier but requires a nonlinear N3(3-) molecular motif.
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