Abstract The pyrolysis mechanism of carboxylic and hydroxyl groups which are present in the coal has been investigated with the help of density functional theory calculations. The role of water in the pyrolysis reaction mechanisms has also been investigated by the calculation of activation energy barriers. The activation energy barriers for the water mediated reactions are less when compared to thermal pyrolysis process. The results show the significant decrease in the energy barriers for decarboxylation reactions than the hydroxyl groups in the presence of water. Therefore, water can significantly decrease the oxygen content in the non-coking coals with high content of carboxylic groups.

中文翻译：

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煤的氧官能团的水催化热解：密度泛函理论研究

摘要 借助密度泛函理论计算研究了煤中羧基和羟基的热解机理。水在热解反应机制中的作用也已通过计算活化能垒进行了研究。与热解过程相比，水介导反应的活化能障碍较小。结果表明，在水的存在下，脱羧反应的能垒比羟基显着降低。因此，水可以显着降低羧基含量高的非焦煤中的氧含量。