Hylleraas Seminar, Joakim Jestilä

Hylleraas Friday seminar, hosted in Oslo

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Speaker: Joakim Jestilä (Hylleraas@UiO)

Title: Reduction of CO2 to oxalate by alkali metal anions

Abstract: The utilization of CO2 as a chemical feedstock is a prospect that could potentially offset emissions by human activities while making use of its atomic components in synthesis. To this end, we have studied the unimolecular dissociation of a simple model system, oxalate complexed with the alkali metals (MC2O42-), using mass spectrometry, cryogenic ion vibrational spectroscopy, and quantum chemical calculations to probe the energetic demands of the process. These indicate that the addition of two CO2 units to anions of the alkali metals proceeds energetically downhill, and that the structure of the oxalate moiety in the product complex is metal-dependent. In addition, we have optimized the intermediate MCO2- species at the CCSD(T)/Def2-TZVPPD level of theory, aiming to map out the degree of CO2 activation provided by the alkali metals. 

 

The Hylleraas seminars alternate between Oslo (Room V205) and Tromsø (Room C329), and are broadcasted by video conference to the other place.

Published Nov. 14, 2019 11:44 AM - Last modified Nov. 14, 2019 11:44 AM