Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model

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	Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model
	Li, Jian 1; Zhang, Baisheng 1; Zhang, Zhiqiang 1; Yan, Kefeng2,3 ; Kang, Lixun 1
刊名	journal of molecular modeling
	2014-12-01
卷号	20 期号:12
关键词	Sodium carboxylate group Pyrolysis Quantum chemistry Brown coal
英文摘要	the primary pyrolysis mechanisms of the sodium carboxylate group in sodium benzoate-used as a model compound of brown coal-were studied by performing quantum chemical computations using b3lyp and the cbs method. various possible reaction pathways involving reactions such as unimolecular and bimolecular decarboxylation and decarbonylation, crosslinking, and radical attack in the brown coal matrix were explored. without the participation of reactive radicals, unimolecular decarboxylation to release co2 was calculated to be the most energetically favorable primary reaction pathway at the b3lyp/6-311+g(d,p) level of theory, and was also found to be more energetically favorable than decarboxylation of an carboxylic acid group. when cbs-qbs results were included, crosslinking between the sodium carboxylate group and the carboxylic acid and the decarboxylation of the sodium carboxylate group (catalyzed by the phenolic hydroxyl group) were found to be possible; this pathway competes with unimolecular decarboxylation of the sodium carboxylate group. provided that h and ch3 radicals are present in the brown coal matrix and can access the sodium carboxylate group, accelerated pyrolysis of the sodium carboxylate group becomes feasible, leading to the release of an na atom or an naco2 radical at the b3lyp/6-311+g(d,p) or cbs-qb3 level of theory, respectively.
WOS标题词	science & technology ; life sciences & biomedicine ; physical sciences ; technology
类目[WOS]	biochemistry & molecular biology ; biophysics ; chemistry, multidisciplinary ; computer science, interdisciplinary applications
研究领域[WOS]	biochemistry & molecular biology ; biophysics ; chemistry ; computer science
关键词[WOS]	low-rank coals ; exchangeable cations ; transition-states ; high-temperatures ; cross-linking ; gasification ; alkali ; volatilization ; char ; constituents
收录类别	SCI
语种	英语
WOS记录号	WOS:000345626700012
内容类型	期刊论文
源URL	[http://ir.giec.ac.cn/handle/344007/10705]
专题	中国科学院广州能源研究所
作者单位	1.Taiyuan Univ Technol, Coll Min Engn, Taiyuan 030024, Shanxi, Peoples R China 2.Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China 3.Chinese Acad Sci, Guangzhou Ctr Gas Hydrate Res, Guangzhou 510640, Guangdong, Peoples R China
推荐引用方式 GB/T 7714	Li, Jian,Zhang, Baisheng,Zhang, Zhiqiang,et al. Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model[J]. journal of molecular modeling,2014,20(12).
APA	Li, Jian,Zhang, Baisheng,Zhang, Zhiqiang,Yan, Kefeng,&Kang, Lixun.(2014).Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model.journal of molecular modeling,20(12).
MLA	Li, Jian,et al."Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model".journal of molecular modeling 20.12(2014).