Oxygen-containing functional groups are historically the most important functional groups of carbon materials. However, varieties of functional groups are present at the surface of carbon materials. The presence of such multiple functional groups and their decomposition causes difficulty for analyzing the actual structure of carbon materials. It is essential to understand the carbonization process of polycyclic aromatic compounds (PAHs) with a single functional group, but the analysis of carbonization process of PAHs with even a single functional group is challenging. It is expected that the carbonization process can be revealed with the aid of the calculation. In this work, PAHs with one kind of oxygen-containing functional groups were heated and the pyrolysis process was analyzed.
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