Influence of H2O and O2 on the Homogeneous Conversion of Toluene and the Underlying Reaction Mechanisms
文献类型：期刊论文
| 作者 | Cui, Jie1,2; Liu, Huacai1,2; Xu, Bin2; Wang, Fengchao2; Yin, Xiuli1,2; Wu, Chuangzhi1,2,3 |
| 刊名 | INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
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| 出版日期 | 2024-03-20 |
| 卷号 | 63期号:13页码:5678-5688 |
| ISSN号 | 0888-5885 |
| DOI | 10.1021/acs.iecr.4c00113 |
| 通讯作者 | Liu, Huacai(liuhc@ms.giec.ac.cn) |
| 英文摘要 | In this study, the impact of H2O and O-2 on the homogeneous conversion of toluene at various temperatures and concentrations was investigated. Molecular dynamics simulations were performed using the ReaxFF force field to decipher the underlying high-temperature reaction dynamics among toluene, H2O, and O-2. In the presence of both H2O and O-2, the toluene conversion efficiency reached 98%, primarily producing H2 and CO. Toluene conversion and H-2 and CO generation were strengthened under 1-2% O-2 with 5-15% H2O. Conversely, elevated O2 (3%) and H2O (25-35%) hindered the combustible gas yield. Two principal H2 and CO formation pathways were identified: (1) Under high temperatures, H2O and O-2 generate OH radicals, promoting toluene side chain conversion into (CHO) entities, which subsequently break down into H2 and CO. (2) The toluene-benzene ring disintegrates under OH radical activity. The resulting fragments, in the presence of H2O, produce H-2 and CO. The simulation insights were validated by D2O and O-18(2) isotope labeling experiments. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATIONS ; BIOMASS GASIFICATION ; PARTIAL OXIDATION ; TAR REDUCTION ; PRODUCER GAS ; FORCE-FIELD ; REAXFF ; PYROLYSIS ; KINETICS ; REMOVAL |
| 资助项目 | National Natural Science Foundation of China[XDA29010400] ; Strategic Priority Research Program of the Chinese Academy of Sciences[51306193] ; National Natural Science Foundation of China |
| WOS研究方向 | Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:001189136000001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China |
| 源URL | [http://ir.giec.ac.cn/handle/344007/41264]  |
| 专题 | 中国科学院广州能源研究所 |
| 通讯作者 | Liu, Huacai |
| 作者单位 | 1.Univ Sci & Technol China, Sch Energy Sci & Engn, Hefei 230026, Peoples R China 2.Chinese Acad Sci, CAS Key Lab Renewable Energy Guangdong Prov, Key Lab New & Renewable Energy Res & Dev, Guangzhou Inst Energy Convers, Guangzhou 510640, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cui, Jie,Liu, Huacai,Xu, Bin,et al. Influence of H2O and O2 on the Homogeneous Conversion of Toluene and the Underlying Reaction Mechanisms[J]. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,2024,63(13):5678-5688. |
| APA | Cui, Jie,Liu, Huacai,Xu, Bin,Wang, Fengchao,Yin, Xiuli,&Wu, Chuangzhi.(2024).Influence of H2O and O2 on the Homogeneous Conversion of Toluene and the Underlying Reaction Mechanisms.INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,63(13),5678-5688. |
| MLA | Cui, Jie,et al."Influence of H2O and O2 on the Homogeneous Conversion of Toluene and the Underlying Reaction Mechanisms".INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH 63.13(2024):5678-5688. |
入库方式： OAI收割
来源：广州能源研究所
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