Reaction regulation mechanisms of ether-bonded radicals during coal pyrolysis: Combination of quantum chemical-based calculations and radical trapping

The molecular transformation mechanism during the pyrolysis of coal is a core scientific issue in the fields of energy science and materials. Achieving this research goal is highly challenging due to the complexity of coal's composition. Herein, dibenzyl ether was utilized as a representative model compound to simulate the oxygen-containing functional groups present in coal, enabling the prediction of C-O bond cleavage patterns during pyrolysis through comprehensive analysis of the resultant decomposition products. 9, 10-Dihydroanthracene was introduced as a medium for radical trapping and detection, elucidating the reaction mechanism of oxygen-centered radicals. Subsequently, density functional theory (DFT)-based computational simulations were performed to model and validate the radical-mediated pathways occurring during thermal decomposition. Furthermore, experiments on the pyrolysis of raw coal confirmed the general applicability of the proposed radical-mediated C-O bond cleavage mechanism. This research not only systematically reveals the in-depth mechanism of C-O bond pyrolysis in coal but also provides critical theoretical support for the development of clean and efficient coal utilization technologies.