| Summary: | The CO formation rules of coal were analyzed by a self-developed testing device under ambient temperature. The changes of functional groups caused by oxidation were obtained using Fourier-transform infrared spectroscopy (FTIR). The experimental results showed that CO was generated during the ambient temperature oxidation. The highest concentration level of CO could be 389 ppm. The methylene and aldehyde groups on the side chains were involved in the reaction. For the quantum mechanical approach, we employed the density functional theory with the 6–31 G (d, p) basis set. Density functional theory–based computations interpreted the possible reaction sites on a coal molecule by electronic static potential analysis. The rationality of the predicted reactions was also evaluated by transition state analysis and energy analysis. This research theoretically proved that coal could be oxidized to carbon monoxide under ambient temperatures and gave the possible reaction paths.
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