Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation
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...
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MDPI AG
2020-05-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/13/10/2587 |
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| author | Shuo Liu Yuguo Wu Chunshan Zhou Jianming Wu Yulong Zhang |
| author_facet | Shuo Liu Yuguo Wu Chunshan Zhou Jianming Wu Yulong Zhang |
| author_sort | Shuo Liu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T19:44:18Z |
| format | Article |
| id | doaj.art-f663209a3b1845abad5af190d300827c |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-10T19:44:18Z |
| publishDate | 2020-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-f663209a3b1845abad5af190d300827c2023-11-20T01:01:57ZengMDPI AGEnergies1996-10732020-05-011310258710.3390/en13102587Study on the CO Formation Mechanism during Coal Ambient Temperature OxidationShuo Liu0Yuguo Wu1Chunshan Zhou2Jianming Wu3Yulong Zhang4College of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaCollege of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaShanxi Engineering Research Center for Mine Ventilation and Fire Prevention, Taiyuan 030024, ChinaCollege of Safety and Emergency Management Engineering, Taiyuan University of Technology, Taiyuan 030024, ChinaThe 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.https://www.mdpi.com/1996-1073/13/10/2587spontaneous combustionoxidation of coalambient temperaturedensity functional theoryreaction mechanismreaction path |
| spellingShingle | Shuo Liu Yuguo Wu Chunshan Zhou Jianming Wu Yulong Zhang Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation Energies spontaneous combustion oxidation of coal ambient temperature density functional theory reaction mechanism reaction path |
| title | Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation |
| title_full | Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation |
| title_fullStr | Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation |
| title_full_unstemmed | Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation |
| title_short | Study on the CO Formation Mechanism during Coal Ambient Temperature Oxidation |
| title_sort | study on the co formation mechanism during coal ambient temperature oxidation |
| topic | spontaneous combustion oxidation of coal ambient temperature density functional theory reaction mechanism reaction path |
| url | https://www.mdpi.com/1996-1073/13/10/2587 |
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