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Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study
Ali, Sajjad1,2; Haneef, Muhammad3; Akbar, Jehan3; Ullah, Izaz4; Ullah, Sami2; Samad, Abdus5
Corresponding AuthorAli, Sajjad(sajjad@alum.imr.ac.cn)
2021-07-01
Source PublicationMOLECULAR CATALYSIS
ISSN2468-8231
Volume511Pages:9
AbstractHexagonal boron nitride (hBN) with defects shows remarkable performance as catalyst support for single-atom stabilization in several catalytic reactions, such as CO oxidation, N2 fixation, and ORR. However, the anchoring sites for single-atoms and their catalytic performance towards acetylene hydrochlorination still needs a comprehensive investigation. The boron and nitrogen-vacancy in hBN not only stabilizes Au but can also effectively tune its electronic structure. The single-atom Au has charged negatively and positively on hBN with the formation nitrogen (hBNv) and boron (hBvN) vacancy, respectively. The electronic structure analysis, MD simulations, phonon band structure, and migration barrier uncovered the stability of Au supported on hBN. The reaction proceeded either with Eley-Rideal (E-R) mechanism, starting with C2H2 adsorption after that HCl activation, product formation, or with Langmuir-Hinshelwood (L-H) method, starting with co-adsorption of C2H2 and HCl. The L-H mechanism results in a smaller reaction barrier of 0.90 and 1.15 eV compared to the counterpart E-R mechanism with a barrier of 1.14 and 1.25 eV for Au/hBNv and Au/hBvN respectively. Moreover, both Au in cation and anion state can efficiently catalyze acetylene hydrochlorination with a competing energy barrier. Overall, current research gives a comprehensive explanation of the catalytic properties of hBN-based single-atom Au catalyst.
KeywordDefects hexagonal boron nitride single Au catalyst acetylene hydrochlorination DFT
Funding OrganizationChina Postdoc Council ; Southern University of Science and Technology, Shenzhen, China
DOI10.1016/j.mcat.2021.111753
Indexed BySCI
Language英语
Funding ProjectChina Postdoc Council ; Southern University of Science and Technology, Shenzhen, China
WOS Research AreaChemistry
WOS SubjectChemistry, Physical
WOS IDWOS:000687316600004
PublisherELSEVIER
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/166852
Collection中国科学院金属研究所
Corresponding AuthorAli, Sajjad
Affiliation1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
3.Hazara Univ, Dept Phys, Mansehra 21300, Pakistan
4.Univ Engn & Technol, Peshawar 25120, Pakistan
5.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Peoples R China
Recommended Citation
GB/T 7714
Ali, Sajjad,Haneef, Muhammad,Akbar, Jehan,et al. Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study[J]. MOLECULAR CATALYSIS,2021,511:9.
APA Ali, Sajjad,Haneef, Muhammad,Akbar, Jehan,Ullah, Izaz,Ullah, Sami,&Samad, Abdus.(2021).Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study.MOLECULAR CATALYSIS,511,9.
MLA Ali, Sajjad,et al."Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study".MOLECULAR CATALYSIS 511(2021):9.
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