Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 57: Poster Wednesday: Electronic Structure
O 57.7: Poster
Mittwoch, 7. September 2022, 18:00–20:00, P4
A theoretical investigation into gallic acid pyrolysis — •Jakob Kraus and Jens Kortus — Institute of Theoretical Physics, TU Bergakademie Freiberg, Leipziger Str. 23, D-09599 Freiberg, Germany
Thermodynamical and kinetic information on the first two steps of gallic acid pyrolysis is calculated based on density functional theory and quantum chemistry. For the kinetics, transition states are identified with the help of the climbing image nudged elastic band method. Both reactions exhibit two transition states. One of them is related to the rotation of OH groups, and the other one is related to the breaking and forming of bonds. The gallic acid pyrolysis as a whole is judged to be endothermal, and it changes from endergonic to exergonic between 500 K and 750 K. The second reaction step, the dehydrogenation of pyrogallol, is identified as the limiting step of gallic acid pyrolysis, with reaction rate constants below 1 s−1 for temperatures below 1250 K.