Abstract
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.
Highlights
CO is often used as an essential index gas for early prediction of coal spontaneous combustion for its high sensitivity and easy detection [1,2,3,4]
We investigate the oxidation of Australia White (AW) coal to CO by self-made equipment for coal oxidation under ambient temperature
According to the calculation results, the extremum of the electrostatic potential occurs near the oxygen and hydrogen atoms of the oxygen-containing functional groups
Summary
CO is often used as an essential index gas for early prediction of coal spontaneous combustion for its high sensitivity and easy detection [1,2,3,4]. CO can be detected in the mining face or air return way without apparent signs of spontaneous combustion, such as tarry odor, coal wall sweating, and smoking. It is of considerable significance for mine safety production to study the mechanism of the spontaneous combustion of coal, especially the mechanism of oxidation to form CO at low temperatures. Wang Deming et al [10] described the oxidation mechanism of coal spontaneous combustion by the DFT method. They proposed a series of cyclic chain reactions. This study may be helpful to understand the formation mechanism of CO under ambient temperature
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