Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product?
文献类型：期刊论文
| 作者 | Han, Keli1; Wang, Endong1,2; Ding, Junxia1 |
| 刊名 | ENERGY & FUELS
 |
| 出版日期 | 2018-04-01 |
| 卷号 | 32期号:4页码:5581-5587 |
| ISSN号 | 0887-0624 |
| DOI | 10.1021/acs.energyfuels.8b00474 |
| 文献子类 | Article |
| 英文摘要 | In this study, we examined the reaction between the resonant i-C4H3 radical and C2H2. A reaction network was constructed using CCSD(T)/CBS//M06-2X/6-311++G(d,p) dual level theory. Several undisclosed reaction channels were first examined. Their necessities were demonstrated by the branching ratios. The reaction network shows that hydrogen elimination reaction products, carbon carbon bond-breaking reaction products, four-membered rings, or six-membered rings may be possible products. To further examine which products are more preferred under different conditions, one combined master equation was solved by including all interconnected reaction channels with temperature in the range of 600 and 2100 K at 100 K intervals under three pressures, 30 Torr and 1 and 10 atm. The branching ratio shows in particular that aromatic products, including phenyl and o-benzyne, are not the most preferable products under all of the conditions studied. 3- Hexene-1,5-diyne, 1,1-diethynylethene, etc. may also be produced under different temperatures at each pressure. This work also shows that carbon carbon bond-breaking reaction products can be generated with an appreciable fraction under some conditions. Finally, important reaction channels and their modified Arrhenius parameters leading to the preferable products are given. |
| WOS关键词 | POLYCYCLIC AROMATIC-HYDROCARBONS ; POTENTIAL-ENERGY SURFACE ; PRESSURE-DEPENDENT KINETICS ; FORMATION MECHANISMS ; SOOT FORMATION ; RATE COEFFICIENTS ; PAH MECHANISM ; FLAMES ; COMBUSTION ; PYROLYSIS |
| WOS研究方向 | Energy & Fuels ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000430783300157 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/167116]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Han, Keli; Ding, Junxia |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Keli,Wang, Endong,Ding, Junxia. Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product?[J]. ENERGY & FUELS,2018,32(4):5581-5587. |
| APA | Han, Keli,Wang, Endong,&Ding, Junxia.(2018).Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product?.ENERGY & FUELS,32(4),5581-5587. |
| MLA | Han, Keli,et al."Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product?".ENERGY & FUELS 32.4(2018):5581-5587. |
入库方式： OAI收割
来源：大连化学物理研究所
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