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The mechanism of free radical regulation in pyrolysis of C-C bond in coal was studied at the molecular level
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Journal Article
The mechanism of free radical regulation in pyrolysis of C-C bond in coal was studied at the molecular level
2025
Overview
Coal is composed of numerous dense cyclic aromatic hydrocarbons, and understanding the molecular-level C-C bond reaction history is crucial for realizing cleaner and more efficient coal utilization. In this study, we employed 1,2-diphenylethane as a representative model compound to predict the thermal history through analysis of its pyrolysis products. Using 9,10-dihydroanthracene as a radical scavenger, we tracked the reaction pathways of carbon-based radicals, evidenced by the changes in the products. Furthermore, (DFT) calculations were employed to model the pyrolysis process, reinforcing the proposed radical reaction mechanism. We examined the effects of critical factors on radical behavior at the molecular level. To validate the general applicability of the free radical modulation mechanism, pyrolysis experiments were also performed on the aromatic fractions of raw coal, extending the findings from the model compound experiments. This study provides a detailed understanding of the relationship between C-C bond structures and reactivity during coal pyrolysis at the molecular scale, offering valuable theoretical insights that could aid in optimizing the control of radical processes in the pyrolysis of carbon-rich coal components.
Publisher
IOP Publishing
Subject
