Experimental and Theoretical Study on the Pyrolysis Mechanism of Three Coal-Based Model Compounds

	Experimental and Theoretical Study on the Pyrolysis Mechanism of Three Coal-Based Model Compounds
	Li, Gang 1,2; Li, Lu 1,2; Shi, Lei 2; Jin, Lijun 1; Tang, Zichao 2; Fan, Hongjun 2; Hu, Haoquan 1
刊名	energy & fuels
	2014-02-01
卷号	28 期号:2 页码:980-986
通讯作者	唐紫超 ; 樊红军 ; 胡浩权
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.
学科主题	物理化学
WOS标题词	science & technology ; technology
类目[WOS]	energy & fuels ; engineering, chemical
研究领域[WOS]	energy & fuels ; engineering
关键词[WOS]	aromatic-hydrocarbon formation ; low-temperature thermolysis ; thermal-decomposition ; ring expansion ; shock-waves ; ab-initio ; kinetics ; anisole ; photoionization ; reactivity
收录类别	SCI
语种	英语
WOS记录号	WOS:000331861800028
公开日期	2016-05-09
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/144543]
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
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
推荐引用方式 GB/T 7714	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.
APA	Li, Gang.,Li, Lu.,Shi, Lei.,Jin, Lijun.,Tang, Zichao.,...&Hu, Haoquan.(2014).Experimental and Theoretical Study on the Pyrolysis Mechanism of Three Coal-Based Model Compounds.energy & fuels,28(2),980-986.
MLA	Li, Gang,et al."Experimental and Theoretical Study on the Pyrolysis Mechanism of Three Coal-Based Model Compounds".energy & fuels 28.2(2014):980-986.