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学科主题: 物理化学
题名: Experimental and Theoretical Study on the Pyrolysis Mechanism of Three Coal-Based Model Compounds
作者: Li, Gang1, 2;  Li, Lu1, 2;  Shi, Lei2;  Jin, Lijun1;  Tang, Zichao2;  Fan, Hongjun2;  Hu, Haoquan1
通讯作者: 唐紫超 ;  樊红军 ;  胡浩权
刊名: ENERGY & FUELS
发表日期: 2014-02-01
DOI: 10.1021/ef402273t
卷: 28, 期:2, 页:980-986
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Technology
类目[WOS]: Energy & Fuels ;  Engineering, Chemical
研究领域[WOS]: Energy & Fuels ;  Engineering
英文摘要: An experimental study of three coal-based model compound (anisole, phenyl ethyl ether, and p-methyl anisole) pyrolysis was carried out at low pressure (below 50 Pa) within the temperature range from 573 to 1323 K. The pyrolysis process was investigated by detecting the reactants, radicals, and products using vacuum ultraviolet single-photon ionization time-of-flight mass spectrometry. The similarities and differences of three model compounds in the pyrolysis process were discussed. The results suggested that the radical reactions were dominant in the pyrolysis process at higher temperatures, whereas the intermolecular reactions were significant at lower temperatures. beta-H was a key factor for the non-radical reactions. The PhO-C homolytic bond scission was the first step for the radical reaction. Substituents on the benzene ring play an important role in the pyrolysis process of phenyl ethers, which can directly form conjugated stable structure compounds. These observations were supported by our theoretical calculation at the mPW2PLYP level.
关键词[WOS]: AROMATIC-HYDROCARBON FORMATION ;  LOW-TEMPERATURE THERMOLYSIS ;  THERMAL-DECOMPOSITION ;  RING EXPANSION ;  SHOCK-WAVES ;  AB-INITIO ;  KINETICS ;  ANISOLE ;  PHOTOIONIZATION ;  REACTIVITY
语种: 英语
WOS记录号: WOS:000331861800028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144543
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Inst Coal Chem Engn, Sch Chem Engn, State Key Lab Fine Chem, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Li, Gang,Li, Lu,Shi, Lei,et al. Experimental and Theoretical Study on the Pyrolysis Mechanism of Three Coal-Based Model Compounds[J]. ENERGY & FUELS,2014,28(2):980-986.
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