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Revealing the origin of the reactivity of metal-free boron nitride catalysts in oxidative dehydrogenation of propane
Si, Chaowei1,2; Lian, Zan1,2; Olanrele, Samson O.1,2; Sun, XiaoYing3; Li, Bo1
Corresponding AuthorSun, XiaoYing(sunxiaoying78@163.com) ; Li, Bo(boli@imr.ac.cn)
2020-07-30
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume519Pages:8
AbstractOxidative dehydrogenation (ODH) of propane is one of effective catalytic routes to produce value-added propene. Recently, boron nitride catalysts demonstrate extraordinary catalytic performance in ODH of propane with over 90% selectivity under 14% propane conversion. In this work, first principles calculations were performed to unravel the origin of activity of boron nitride catalyst. Three most active centers, including boron zigzag edge, nitrogen vacancies, and O = group, are identified from the screening propane first C-H bond activation among a large pool of candidates. The calculations verified the intrinsic reactivity of boron nitride which mostly comes from boron atoms at defective sites. The strong bonding between boron and carbon in propane dissociated fragments is accountable for the observed intrinsic reactivity. The detailed reaction pathway is revealed which cover from propene formation to active site regeneration. It is found that more critical step on pathway is regeneration rather than C-H bond activation. On the other hand, the active site could undergo conversion between each other at regeneration step. Furthermore, the deep dehydrogenation of propene is obstructed at the active site which uncovers the origin of high selectivity. Overall, current work gives a comprehensive description of catalytic properties of born nitride catalyst.
KeywordBoron nitride Oxidative dehydrogenation Metal-free catalyst Reaction mechanism Density functional theory
Funding OrganizationNSFC ; LiaoNing Natural Science Foundation ; Joint Research Fund Liaoning-Shenyang National Laboratory for Materials Science ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)
DOI10.1016/j.apsusc.2020.146241
Indexed BySCI
Language英语
Funding ProjectNSFC[21573255] ; LiaoNing Natural Science Foundation[2019-ZD-0908] ; Joint Research Fund Liaoning-Shenyang National Laboratory for Materials Science ; State Key Laboratory of Catalytic Materials and Reaction Engineering (RIPP, SINOPEC) ; Special Program for Applied Research on Super Computation of the NSFC Guangdong Joint Fund (the second phase)[U1501501]
WOS Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000531753900005
PublisherELSEVIER
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/138785
Collection中国科学院金属研究所
Corresponding AuthorSun, XiaoYing; Li, Bo
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
3.ShenYang Normal Univ, Shenyang 110034, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Si, Chaowei,Lian, Zan,Olanrele, Samson O.,et al. Revealing the origin of the reactivity of metal-free boron nitride catalysts in oxidative dehydrogenation of propane[J]. APPLIED SURFACE SCIENCE,2020,519:8.
APA Si, Chaowei,Lian, Zan,Olanrele, Samson O.,Sun, XiaoYing,&Li, Bo.(2020).Revealing the origin of the reactivity of metal-free boron nitride catalysts in oxidative dehydrogenation of propane.APPLIED SURFACE SCIENCE,519,8.
MLA Si, Chaowei,et al."Revealing the origin of the reactivity of metal-free boron nitride catalysts in oxidative dehydrogenation of propane".APPLIED SURFACE SCIENCE 519(2020):8.
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