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The mechanism at the initial stage of the room-temperature oxidation of coal

机译：煤室温氧化初期的机理

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摘要

Based on eight kinds of active group obtained from experiments, novel molecular models of coal are proposed for investigating the mechanism of oxidation of coal at room temperature. The optimized geometries of simulated coal molecules and the thermodynamic data of the species were obtained by DFT-B3LYP and ONIOM methods. The mechanism of initial oxidation at room temperature for each simulated coal molecule is presented and the activation energies of the reactions are calculated. The order of activity of these active groups and the other computational results are in agreement with experiments.
机译：基于实验获得的8种活性基团，提出了新型的煤分子模型，用于研究煤在室温下的氧化机理。通过DFT-B3LYP和ONIOM方法获得了模拟煤分子的最佳几何形状和该物种的热力学数据。给出了每个模拟煤分子在室温下的初始氧化机理，并计算了反应的活化能。这些活性基团的活性顺序和其他计算结果与实验一致。

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