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Open AccessArticle

Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation

1
College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, China
2
Shanxi Engineering Research Center for Mine Ventilation and Fire Prevention, Taiyuan 030024, China
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Author to whom correspondence should be addressed.
Energies 2020, 13(10), 2587; https://doi.org/10.3390/en13102587
Received: 26 April 2020 / Revised: 14 May 2020 / Accepted: 19 May 2020 / Published: 20 May 2020
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. View Full-Text
Keywords: spontaneous combustion; oxidation of coal; ambient temperature; density functional theory; reaction mechanism; reaction path spontaneous combustion; oxidation of coal; ambient temperature; density functional theory; reaction mechanism; reaction path
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MDPI and ACS Style

Liu, S.; Wu, Y.; Zhou, C.; Wu, J.; Zhang, Y. Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation. Energies 2020, 13, 2587.

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