Abstract
The Low Temperature Transition Mixture (LTTM) formed by ethylene glycol, potassium hydroxide and boric acid experimentally demonstrated to reversibly absorb carbon dioxide (see J. Mol. Liq. 340 (2021) 117180). In this paper, we study the speciation of the components and the absorption/desorption mechanism by Density Functional Theory, providing reasonable hypotheses to explain all the experimental facts for which it was not possible to provide a satisfactory explanation. In addition, we used the recently developed Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV) analysis of concerted transition states (cTS), in order to isolate and quantitatively evaluate the relative importance and asynchrony of all the concurrent molecular events embedded in the cTS.
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