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Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant
Si, Chaowei; Lian, Zan; Yang, Min; Li, Bo1
Corresponding AuthorLi, Bo(boli@imr.ac.cn)
2021-11-15
Source PublicationAPPLIED SURFACE SCIENCE
ISSN0169-4332
Volume566Pages:7
AbstractAs emerging as highly active metal-free acetylene hydrochlorination catalyst, recently boron nitride attracted great attentions from both experimental and computational explorations. In this work, the carbon doping is verified to be indispensable to trigger the activities of pristine h-BN catalyst from first principles calculations. The effects on electronic structure of h-BN induced by carbon doping are examined from ELF, PDOS, and charge analysis which have direct impacts on the catalytic capabilities. The pathways can be categorized to be either C2H2 or HCl adsorption as first step. Although these two categories have distinct limiting step and mechanism, the shared feature is that the activation of C2H2 is key to the vinyl chloride formation. Furthermore, TOFs of different pathways are calculated to determine the most favorable catalytic route and is in a qualitatively agreement with largest barrier of elementary step. The importance of HCl-starting pathway is revealed from the comparison of TOF which is severely underestimated previously. In the end, the deep reactions which might be leading to precursor of cokes are explored and shed lights on the origin of superior stability of catalyst.
KeywordMetal-free catalysis Boron Nitride DFT Acetylene hydroclorination Carbon doping
Funding OrganizationNational Natural Science Foundation of China ; 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
DOI10.1016/j.apsusc.2021.150710
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[21573255] ; 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[U1501501]
WOS Research AreaChemistry ; Materials Science ; Physics
WOS SubjectChemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000692110900003
PublisherELSEVIER
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/166890
Collection中国科学院金属研究所
Corresponding AuthorLi, Bo
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Materials Sci, Shenyang 110016, Liaoning, Peoples R China
2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Si, Chaowei,Lian, Zan,Yang, Min,et al. Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant[J]. APPLIED SURFACE SCIENCE,2021,566:7.
APA Si, Chaowei,Lian, Zan,Yang, Min,&Li, Bo.(2021).Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant.APPLIED SURFACE SCIENCE,566,7.
MLA Si, Chaowei,et al."Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant".APPLIED SURFACE SCIENCE 566(2021):7.
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