SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.33: Poster

Mittwoch, 29. März 2023, 11:00–13:00, P1

Investigating the thermodynamics and kinetics of catechin pyrolysis for environmentally friendly binders — •Jakob Kraus and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09599 Freiberg, Germany

The thermodynamics and kinetics of the pyrolysis of (+)-catechin, a building block of the condensed tannins found in recipes for sustainable binders, are evaluated at the CCSD(T) level and compared to other methods from quantum chemistry. Using the climbing image nudged elastic band method coupled with transition state optimization, minimum energy paths and highest-energy transition states are identified for the first two pyrolysis steps, a catechol splitoff with subsequent dehydrogenation. While the catechol splitoff path was very smooth, the dehydrogenation featured an additional transition state in the form of an OH group rotation. The combined reaction was judged endothermic in the range of 0 K to 1250 K, and exergonic at 1000 K and above. It is shown that the catechol splitoff is the rate-determining step of the pyrolysis of catechin, which is equivalent to kinetic inhibition at all investigated temperatures.