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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
Zheng, Qing1; Wang, Huhu1; Peng, Wencai1,2; Zhang, Jianshu1,2; Zhang, Jinli1,3; Tong, Yanbin1; Li, Jun4
2022-04-11
Source PublicationNEW JOURNAL OF CHEMISTRY
ISSN1144-0546
Volume46Issue:15Pages:7187-7194
AbstractIn 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.
DOI10.1039/d2nj00385f
Language英语
WOS KeywordLIQUEFACTION ; PATH
Funding ProjectMajor 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 Research AreaChemistry
WOS SubjectChemistry, Multidisciplinary
Funding OrganizationMajor 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
WOS IDWOS:000780424400001
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/52749
Collection中国科学院过程工程研究所
Corresponding AuthorPeng, Wencai; Li, Jun
Affiliation1.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
Recommended Citation
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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