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Density functional theory simulation of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH- ions

文献类型：期刊论文

作者Zheng, Qing1; Wang, Huhu1; Peng, Wencai1,2; Zhang, Jianshu1,2; Zhang, Jinli1,3; Tong, Yanbin1; Li, Jun4
刊名NEW JOURNAL OF CHEMISTRY
出版日期2022-04-11
卷号46期号:15页码:7187-7194
ISSN号1144-0546
DOI10.1039/d2nj00385f
英文摘要In this paper, the mechanism of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH- ions was investigated at the M06-2X/6-311++G(d, p) level. The results revealed that for the deoxygenation of phenol, the activity of the H species follows H > H- > H+, and the reaction of CO with OH- ions under aqueous conditions confirmed that H- is the dominating active species. The study of H- attacking carbon atoms at different positions on phenol indicated that deoxygenation via substitution to form benzene is preferred over hydrogenation via addition. The effect of the active species H- on the deoxygenation of the lignite model compounds phenol, benzenediols, and benzenetriols was also examined. This study provides valuable information for future research on lignite deoxygenation.
WOS关键词LIQUEFACTION ; PATH
资助项目Major Science and Technology Project of Xinjiang Bingtuan[2020AA004] ; Major Science and Technology Project of Xinjiang Bingtuan[2017AA007] ; Major Science and Technology Project of Bashi Shihezi City[2020ZD02] ; National Natural Science Foundation of China (NSFC)[21968029] ; Applied basic Research Program of Xinjiang Bingtuan[2015AG004] ; Science & Technology Research and Achievement Transformation Project of Xinjiang Bingtuan[2015AD027]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000780424400001
出版者ROYAL SOC CHEMISTRY
资助机构Major Science and Technology Project of Xinjiang Bingtuan ; Major Science and Technology Project of Bashi Shihezi City ; National Natural Science Foundation of China (NSFC) ; Applied basic Research Program of Xinjiang Bingtuan ; Science & Technology Research and Achievement Transformation Project of Xinjiang Bingtuan
源URL[http://ir.ipe.ac.cn/handle/122111/52748]  
专题中国科学院过程工程研究所
通讯作者Peng, Wencai; Li, Jun
作者单位1.Shihezi Univ, Sch Chem & Chem Engn, Shihezi 832003, Xinjiang, Peoples R China
2.Key Lab Green Proc Chem Engn Xinjiang Bingtuan, Shihezi, Xinjiang, Peoples R China
3.Tianjin Univ, Collaborat Innovat Ctr Chem Sci & Chem Engn Tianj, Key Lab Syst Bioengn MOE, Tianjin 300072, Peoples R China
4.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
推荐引用方式
GB/T 7714		 Zheng, Qing,Wang, Huhu,Peng, Wencai,et al. Density functional theory simulation of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH- ions[J]. NEW JOURNAL OF CHEMISTRY,2022,46(15):7187-7194.
APA Zheng, Qing.,Wang, Huhu.,Peng, Wencai.,Zhang, Jianshu.,Zhang, Jinli.,...&Li, Jun.(2022).Density functional theory simulation of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH- ions.NEW JOURNAL OF CHEMISTRY,46(15),7187-7194.
MLA Zheng, Qing,et al."Density functional theory simulation of the deoxygenation of lignite model compounds in the aqueous phase under a CO atmosphere catalyzed by OH- ions".NEW JOURNAL OF CHEMISTRY 46.15(2022):7187-7194.

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来源：过程工程研究所

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