ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification
Wastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures compounds. The degradation of these phenolic compounds to hydrogen-rich gasses can prevent environmental pollution and save energy. Supercritical water (SCW) gasification of phenol...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2023-12-01
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| Series: | Energy Storage and Saving |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772683523000262 |
| _version_ | 1827369127607533568 |
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| author | Deming Zhang Shaoqi Wang Yu Feng Zixuan Wang Hui Jin |
| author_facet | Deming Zhang Shaoqi Wang Yu Feng Zixuan Wang Hui Jin |
| author_sort | Deming Zhang |
| collection | DOAJ |
| description | Wastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures compounds. The degradation of these phenolic compounds to hydrogen-rich gasses can prevent environmental pollution and save energy. Supercritical water (SCW) gasification of phenol is experimentally studied and a reactive force field molecular dynamics (ReaxFF-MD) simulation is conducted to investigate the catalytic mechanism of Ni/Al2O3 in the phenol degradation. The experimental results indicate that Ni/Al2O3 facilitates the conversion of phenol to 1-ethoxy butane via ring opening, which is a crucial step for complete gasification. The ReaxFF-MD simulation demonstrated that Ni facilitates the formation of H3O free radicals and Ni-phenol intermediates. H3O free radicals can be decomposed into H2 and OH free radicals. Both the generated OH free radical and Ni-phenol intermediate promote the ring-opening reaction of phenol. Ni promotes the direct decomposition of phenol into C1, C2, and C3 fragments, which is beneficial for further complete gasification. |
| first_indexed | 2024-03-08T09:41:45Z |
| format | Article |
| id | doaj.art-6d41e1260ec94821aad50c9dbbf96b66 |
| institution | Directory Open Access Journal |
| issn | 2772-6835 |
| language | English |
| last_indexed | 2024-03-08T09:41:45Z |
| publishDate | 2023-12-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Energy Storage and Saving |
| spelling | doaj.art-6d41e1260ec94821aad50c9dbbf96b662024-01-30T04:19:02ZengKeAi Communications Co., Ltd.Energy Storage and Saving2772-68352023-12-0124578585ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasificationDeming Zhang0Shaoqi Wang1Yu Feng2Zixuan Wang3Hui Jin4School of Mechanical Engineering and Automation, Harbin Institute of Technology, Shenzhen, Guangdong, 518055, ChinaState Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi’an Jiaotong University, Xi’an, 710049, ChinaSchool of Mechanical Engineering and Automation, Harbin Institute of Technology, Shenzhen, Guangdong, 518055, China; Corresponding author.Institute of Intelligent Ocean Engineering, Harbin Institute of Technology, Shenzhen, Guangdong, 518055, ChinaState Key Laboratory of Multiphase Flow in Power Engineering (SKLMF), Xi’an Jiaotong University, Xi’an, 710049, ChinaWastewater from the thermochemical conversion of coal and biomass contains a significant amount of phenolic structures compounds. The degradation of these phenolic compounds to hydrogen-rich gasses can prevent environmental pollution and save energy. Supercritical water (SCW) gasification of phenol is experimentally studied and a reactive force field molecular dynamics (ReaxFF-MD) simulation is conducted to investigate the catalytic mechanism of Ni/Al2O3 in the phenol degradation. The experimental results indicate that Ni/Al2O3 facilitates the conversion of phenol to 1-ethoxy butane via ring opening, which is a crucial step for complete gasification. The ReaxFF-MD simulation demonstrated that Ni facilitates the formation of H3O free radicals and Ni-phenol intermediates. H3O free radicals can be decomposed into H2 and OH free radicals. Both the generated OH free radical and Ni-phenol intermediate promote the ring-opening reaction of phenol. Ni promotes the direct decomposition of phenol into C1, C2, and C3 fragments, which is beneficial for further complete gasification.http://www.sciencedirect.com/science/article/pii/S2772683523000262Supercritical water gasificationPhenol degradationRing opening processReaxFF-MD |
| spellingShingle | Deming Zhang Shaoqi Wang Yu Feng Zixuan Wang Hui Jin ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification Energy Storage and Saving Supercritical water gasification Phenol degradation Ring opening process ReaxFF-MD |
| title | ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification |
| title_full | ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification |
| title_fullStr | ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification |
| title_full_unstemmed | ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification |
| title_short | ReaxFF-MD simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification |
| title_sort | reaxff md simulation investigation of the degradation pathway of phenol for hydrogen production by supercritical water gasification |
| topic | Supercritical water gasification Phenol degradation Ring opening process ReaxFF-MD |
| url | http://www.sciencedirect.com/science/article/pii/S2772683523000262 |
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