Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation

Shuo Liu, Yuguo Wu, Chunshan Zhou, Jianming Wu and Yulong Zhang
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Shuo Liu: College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, China
Yuguo Wu: College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, China
Chunshan Zhou: College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, China
Jianming Wu: Shanxi Engineering Research Center for Mine Ventilation and Fire Prevention, Taiyuan 030024, China
Yulong Zhang: College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Energies, 2020, vol. 13, issue 10, 1-11

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.

Keywords: spontaneous combustion; oxidation of coal; ambient temperature; density functional theory; reaction mechanism; reaction path (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2020
References: View complete reference list from CitEc
Citations: View citations in EconPapers (3)

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